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- From: Prasenjit Sen <prasen@mri.ernet.in>
- To: forum@abinit.org
- Subject: Si(100): success and questions
- Date: Mon, 14 Jun 2004 12:29:20 +0530 (IST)
Dear ABINIT users:
I am posting this to update the ABINIT user/developer community about
my experience of using ABINIT for Si(100) surface calculations. I am
sorry about this rather longish post. However, it seemed to me there are
a lot of unanswered questions regarding surface calulations. So I decided to
share my experiences. (This is in continuation of my earlier posting and
replies to that). I also have a couple of questions. Any help is
appreciated.
To make things quicker, I looked at a 2x2 surface cell, instead of 4x4 I
was using earlier. (5 Si layers, bottom layer passivated by H)
Suppose I know that the surface has a (2x1)-asymm.
reconstruction, but no further details such as the dimer length, its
tilt relative to the horizontal etc. I push the pair of surface atoms that
eventually form the dimer, towards each other by 0.3 A (total 0.6A). I
raise one of them by 0.2 A with restect to the other, which is left at
its ideal bulk-terminated height. With this starting geometry:
1. With kptrlatt= 2 0 0 0 2 0 0 0 1 and shiftk= 0.5 0.5 0, the
surface goes to a p(2x1)-symm. reconstruction. (attached file
Si10022p2x1.outE)
In another set of calculations, I start from a geometry in which the
surface atoms are put in positions that are the best guess I have for
the p(2x1) reconstruction.
1. With kptrlatt= 2 0 0 0 2 0 0 0 1 and shiftk= 0.5 0.5 0, the
surface now goes to a p(2x1)-asymm. reconstruction. (*.outF)
2. With kptrlatt= 4 0 0 0 4 0 0 0 1 and shiftk= 0.5 0.5 0, the
surface also goes to a p(2x1) reconstruction. (*.outG)
But in (2), I get a slightly different geometry, and a total energy that
is ~0.5 eV higher than that in (1). My question here is,
i) Why does a better k-point sampling gives me a worse geometry with a
substatially higher energy? (This energy is, in fact, higher than that
for the p(2x1)-symm. reconstruction above).
These studies, of course, do not clarify why I was having SCF
convergence problems in the 4th, or 5th. Broyden step in my studies
with a 4x4 surface cell.
The bottomline of the above exercise seems to me that unless we know
*very well* what reconstruction we are looking for, it may be diificult to
get that. How does one proceed in an unknown case?
Sincerely,
Prasenjit Sen
=======================================================================
Harish-Chandra Research Institute Phone: +91-532-2667509 Extn. 2007
Chhatnag Road, Jhunsi Or +91-532-2667511*2007
Allahabad, UP 211019
INDIA Fax: +91-532-2568036
=======================================================================
Version 4.2.4 of ABINIT
(sequential version, prepared for a P6/Linux computer)
Copyright (C) 1998-2003 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~ABINIT/Infos/copyright or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~ABINIT/Infos/contributors.
Please read ~ABINIT/Infos/acknowledgments.htm for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
Starting date : Fri 4 Jun 2004.
- input file -> Si10022p2x1.in
- output file -> Si10022p2x1.outE
- root for input files -> Si10022p2x1I
- root for output files -> Si10022p2x1O
Symmetries : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 2 iscf = 5 ixc =
1
lmnmax = 2 lnmax = 2 mband = 55 mffmem =
1
P mgfft = 108 mkmem = 1 mpssoang= 3 mpw =
19327
mqgrid = 1201 natom = 28 nfft = 314928 nkpt =
1
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 4 n1xccc = 2501 ntypat = 2 occopt =
1
For the susceptibility and dielectric matrices, or tddft :
mgfft = 64 nbnd_in_blk= 7 nfft = 65536 npw =
983
================================================================================
P This job should need less than 121.155 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 16.222 Mbytes ; DEN or POT disk file : 2.405 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 7.2157302698E+00 7.2157302698E+00 2.8855929092E+01 Bohr
amu 1.00000000E+00 1.00000000E+00
diecut 2.30000000E+00 Hartree
diemac 1.20000000E+01
diemix 5.00000000E-01
ecut 1.65371967E+01 Hartree
ecutsm 5.00000000E-01 Hartree
iatfix 17 18 19 20
ionmov 2
iprcel 45
kpt 2.50000000E-01 2.50000000E-01 0.00000000E+00
kptrlen 2.88629211E+01
kptopt 1
kptrlatt 2 0 0 0 2 0 0 0 1
P mkmem 1
natfix 4
natom 28
nband 55
ngfft 54 54 108
nkpt 1
nstep 60
nsym 4
ntime 60
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
rprim 2.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 2.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 0.00000000E+00
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000
toldff 5.00000000E-06
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
2 2 2 2 2 2 2 2
xangst 0.0000000000E+00 3.0000000000E-01 6.2699000000E+00
0.0000000000E+00 3.5184000000E+00 6.4500000000E+00
3.8184000000E+00 3.0000000000E-01 6.2699000000E+00
3.8184000000E+00 3.5184000000E+00 6.4500000000E+00
1.9092000000E+00 0.0000000000E+00 4.9199000000E+00
1.9092000000E+00 3.8184000000E+00 4.9199000000E+00
5.7276000000E+00 0.0000000000E+00 4.9199000000E+00
5.7276000000E+00 3.8184000000E+00 4.9199000000E+00
1.9092000000E+00 1.9092000000E+00 3.5699000000E+00
1.9092000000E+00 5.7276000000E+00 3.5699000000E+00
5.7276000000E+00 1.9092000000E+00 3.5699000000E+00
5.7276000000E+00 5.7276000000E+00 3.5699000000E+00
0.0000000000E+00 1.9092000000E+00 2.2199000000E+00
0.0000000000E+00 5.7276000000E+00 2.2199000000E+00
3.8184000000E+00 1.9092000000E+00 2.2199000000E+00
3.8184000000E+00 5.7276000000E+00 2.2199000000E+00
0.0000000000E+00 0.0000000000E+00 8.6990000000E-01
0.0000000000E+00 3.8184000000E+00 8.6990000000E-01
3.8184000000E+00 0.0000000000E+00 8.6990000000E-01
3.8184000000E+00 3.8184000000E+00 8.6990000000E-01
-1.1970000000E+00 0.0000000000E+00 0.0000000000E+00
1.1970000000E+00 0.0000000000E+00 0.0000000000E+00
-1.1970000000E+00 3.8184000000E+00 0.0000000000E+00
1.1970000000E+00 3.8184000000E+00 0.0000000000E+00
2.6214000000E+00 0.0000000000E+00 0.0000000000E+00
5.0154000000E+00 0.0000000000E+00 0.0000000000E+00
2.6214000000E+00 3.8184000000E+00 0.0000000000E+00
5.0154000000E+00 3.8184000000E+00 0.0000000000E+00
xcart 0.0000000000E+00 5.6691784018E-01 1.1848393887E+01
0.0000000000E+00 6.6488124296E+00 1.2188733564E+01
7.2157302698E+00 5.6691784018E-01 1.1848393887E+01
7.2157302698E+00 6.6488124296E+00 1.2188733564E+01
3.6078651349E+00 0.0000000000E+00 9.2972636063E+00
3.6078651349E+00 7.2157302698E+00 9.2972636063E+00
1.0823595405E+01 0.0000000000E+00 9.2972636063E+00
1.0823595405E+01 7.2157302698E+00 9.2972636063E+00
3.6078651349E+00 3.6078651349E+00 6.7461333255E+00
3.6078651349E+00 1.0823595405E+01 6.7461333255E+00
1.0823595405E+01 3.6078651349E+00 6.7461333255E+00
1.0823595405E+01 1.0823595405E+01 6.7461333255E+00
0.0000000000E+00 3.6078651349E+00 4.1950030447E+00
0.0000000000E+00 1.0823595405E+01 4.1950030447E+00
7.2157302698E+00 3.6078651349E+00 4.1950030447E+00
7.2157302698E+00 1.0823595405E+01 4.1950030447E+00
0.0000000000E+00 0.0000000000E+00 1.6438727639E+00
0.0000000000E+00 7.2157302698E+00 1.6438727639E+00
7.2157302698E+00 0.0000000000E+00 1.6438727639E+00
7.2157302698E+00 7.2157302698E+00 1.6438727639E+00
-2.2620021823E+00 0.0000000000E+00 0.0000000000E+00
2.2620021823E+00 0.0000000000E+00 0.0000000000E+00
-2.2620021823E+00 7.2157302698E+00 0.0000000000E+00
2.2620021823E+00 7.2157302698E+00 0.0000000000E+00
4.9537280875E+00 0.0000000000E+00 0.0000000000E+00
9.4777324521E+00 0.0000000000E+00 0.0000000000E+00
4.9537280875E+00 7.2157302698E+00 0.0000000000E+00
9.4777324521E+00 7.2157302698E+00 0.0000000000E+00
xred 0.0000000000E+00 3.9283469516E-02 4.1060517751E-01
0.0000000000E+00 4.6071653048E-01 4.2239962279E-01
5.0000000000E-01 3.9283469516E-02 4.1060517751E-01
5.0000000000E-01 4.6071653048E-01 4.2239962279E-01
2.5000000000E-01 0.0000000000E+00 3.2219595413E-01
2.5000000000E-01 5.0000000000E-01 3.2219595413E-01
7.5000000000E-01 0.0000000000E+00 3.2219595413E-01
7.5000000000E-01 5.0000000000E-01 3.2219595413E-01
2.5000000000E-01 2.5000000000E-01 2.3378673076E-01
2.5000000000E-01 7.5000000000E-01 2.3378673076E-01
7.5000000000E-01 2.5000000000E-01 2.3378673076E-01
7.5000000000E-01 7.5000000000E-01 2.3378673076E-01
0.0000000000E+00 2.5000000000E-01 1.4537750738E-01
0.0000000000E+00 7.5000000000E-01 1.4537750738E-01
5.0000000000E-01 2.5000000000E-01 1.4537750738E-01
5.0000000000E-01 7.5000000000E-01 1.4537750738E-01
0.0000000000E+00 0.0000000000E+00 5.6968284010E-02
0.0000000000E+00 5.0000000000E-01 5.6968284010E-02
5.0000000000E-01 0.0000000000E+00 5.6968284010E-02
5.0000000000E-01 5.0000000000E-01 5.6968284010E-02
-1.5674104337E-01 0.0000000000E+00 0.0000000000E+00
1.5674104337E-01 0.0000000000E+00 0.0000000000E+00
-1.5674104337E-01 5.0000000000E-01 0.0000000000E+00
1.5674104337E-01 5.0000000000E-01 0.0000000000E+00
3.4325895663E-01 0.0000000000E+00 0.0000000000E+00
6.5674104337E-01 0.0000000000E+00 0.0000000000E+00
3.4325895663E-01 5.0000000000E-01 0.0000000000E+00
6.5674104337E-01 5.0000000000E-01 0.0000000000E+00
znucl 14.00000 1.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1
==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 14.4314605 0.0000000 0.0000000 G(1)= 0.0692931 0.0000000
0.0000000
R(2)= 0.0000000 14.4314605 0.0000000 G(2)= 0.0000000 0.0692931
0.0000000
R(3)= 0.0000000 0.0000000 28.8559291 G(3)= 0.0000000 0.0000000
0.0346549
Unit cell volume ucvol= 6.0097393E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 108
ecut(hartree)= 16.537 => boxcut(ratio)= 2.04403
--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is 14si.pspnc
- pspatm: opening atomic psp file 14si.pspnc
Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1.80626423934776 0.22824404341771 1.17378968127746
rchrg,fchrg,qchrg
pspatm: epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is 1h.pspnc
- pspatm: opening atomic psp file 1h.pspnc
Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994
1.00000 1.00000 940714 znucl, zion, pspdat
1 1 0 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
0.00000000000000 0.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
Note: local psp for atom with Z= 1.0
pspatm: epsatm= 0.04198703
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
2.55316975E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 55 bands with npw= 19327 for ikpt= 1
setup2: Arith. and geom. avg. npw (full set) are 19327.000 19327.000
================================================================================
BROYDEN STEP NUMBER 0
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -92.705228927170 -9.271E+01 7.000E-03 3.218E+03 2.976E-02
2.976E-02
ETOT 2 -92.930654735755 -2.254E-01 4.181E-04 3.765E+02 2.111E-02
4.229E-02
ETOT 3 -92.936968139635 -6.313E-03 2.366E-04 2.569E+02 2.477E-03
4.145E-02
ETOT 4 -92.942856327553 -5.888E-03 2.445E-04 1.618E+02 5.679E-03
3.977E-02
ETOT 5 -92.958956833164 -1.610E-02 8.908E-05 2.674E+01 3.781E-03
3.836E-02
ETOT 6 -92.962825197343 -3.868E-03 1.522E-04 5.957E+00 3.223E-03
3.708E-02
ETOT 7 -92.963502987244 -6.778E-04 4.339E-05 4.027E-01 6.350E-04
3.677E-02
ETOT 8 -92.963610486922 -1.075E-04 5.442E-05 1.053E-02 4.289E-04
3.645E-02
ETOT 9 -92.963613669206 -3.182E-06 1.862E-05 7.297E-03 5.549E-05
3.640E-02
ETOT 10 -92.963614641540 -9.723E-07 2.261E-05 3.057E-04 3.516E-05
3.638E-02
ETOT 11 -92.963614760523 -1.190E-07 7.282E-06 2.097E-05 1.059E-05
3.637E-02
ETOT 12 -92.963614764328 -3.805E-09 8.358E-06 1.221E-05 3.442E-06
3.637E-02
ETOT 13 -92.963614765619 -1.291E-09 2.366E-06 3.643E-07 8.951E-07
3.637E-02
At SCF step 13, forces are converged :
for the second time, max diff in force= 8.951E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.85489802E-05 sigma(3 2)= 1.74482469E-06
sigma(2 2)= 7.34508503E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.16233476E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
0.00000000000000E+00 5.66917840176376E-01 1.18483938870729E+01
0.00000000000000E+00 6.64881242958853E+00 1.21887335637921E+01
7.21573026976491E+00 5.66917840176376E-01 1.18483938870729E+01
7.21573026976491E+00 6.64881242958853E+00 1.21887335637921E+01
3.60786513488245E+00 0.00000000000000E+00 9.29726360627917E+00
3.60786513488245E+00 7.21573026976491E+00 9.29726360627917E+00
1.08235954046474E+01 0.00000000000000E+00 9.29726360627917E+00
1.08235954046474E+01 7.21573026976491E+00 9.29726360627917E+00
3.60786513488245E+00 3.60786513488245E+00 6.74613332548548E+00
3.60786513488245E+00 1.08235954046474E+01 6.74613332548548E+00
1.08235954046474E+01 3.60786513488245E+00 6.74613332548548E+00
1.08235954046474E+01 1.08235954046474E+01 6.74613332548548E+00
0.00000000000000E+00 3.60786513488245E+00 4.19500304469179E+00
0.00000000000000E+00 1.08235954046474E+01 4.19500304469179E+00
7.21573026976491E+00 3.60786513488245E+00 4.19500304469179E+00
7.21573026976491E+00 1.08235954046474E+01 4.19500304469179E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.26200218230374E+00 0.00000000000000E+00 0.00000000000000E+00
2.26200218230374E+00 0.00000000000000E+00 0.00000000000000E+00
-2.26200218230374E+00 7.21573026976491E+00 0.00000000000000E+00
2.26200218230374E+00 7.21573026976491E+00 0.00000000000000E+00
4.95372808746117E+00 0.00000000000000E+00 0.00000000000000E+00
9.47773245206865E+00 0.00000000000000E+00 0.00000000000000E+00
4.95372808746117E+00 7.21573026976491E+00 0.00000000000000E+00
9.47773245206865E+00 7.21573026976491E+00 0.00000000000000E+00
Cartesian forces (hart/bohr); max,rms= 3.63737E-02 9.59469E-03 (free atoms)
-4.04987627905962E-20 2.01074197536057E-02 -1.28013481682219E-02
-4.04987627905962E-20 -1.87759251665413E-02 -3.63737096953991E-02
-4.04987627905962E-20 2.01074197536057E-02 -1.28013481682219E-02
-4.04987627905962E-20 -1.87759251665413E-02 -3.63737096953991E-02
-4.04987627905962E-20 -2.36795560255468E-03 1.04387962746891E-02
-4.04987627905962E-20 1.18139184391341E-03 2.76445398231408E-02
-4.04987627905962E-20 -2.36795560255468E-03 1.04387962746891E-02
-4.04987627905962E-20 1.18139184391341E-03 2.76445398231408E-02
-4.04987627905962E-20 5.91514891363166E-04 5.15831303490356E-03
-4.04987627905962E-20 -1.63288968747282E-03 6.47932607682045E-03
-4.04987627905962E-20 5.91514891363166E-04 5.15831303490356E-03
-4.04987627905962E-20 -1.63288968747282E-03 6.47932607682045E-03
-4.04987627905962E-20 5.28883859769825E-04 -2.72425505982643E-03
-4.04987627905962E-20 4.57130049165359E-04 -2.85621439751331E-03
-4.04987627905962E-20 5.28883859769825E-04 -2.72425505982643E-03
-4.04987627905962E-20 4.57130049165359E-04 -2.85621439751331E-03
-4.04987627905962E-20 -6.61413139654117E-04 8.89787201733195E-03
-4.04987627905962E-20 2.23334229006402E-04 9.66389738225069E-03
-4.04987627905962E-20 -6.61413139654117E-04 8.89787201733195E-03
-4.04987627905962E-20 2.23334229006402E-04 9.66389738225069E-03
3.86337590160298E-03 2.73331944042503E-04 -3.35073018426867E-03
-3.86337590160298E-03 2.73331944042503E-04 -3.35073018426867E-03
3.65299326261605E-03 -9.90774593429784E-05 -3.41287845981924E-03
-3.65299326261605E-03 -9.90774593429785E-05 -3.41287845981924E-03
3.86337590160298E-03 2.73331944042503E-04 -3.35073018426867E-03
-3.86337590160298E-03 2.73331944042503E-04 -3.35073018426867E-03
3.65299326261605E-03 -9.90774593429785E-05 -3.41287845981924E-03
-3.65299326261605E-03 -9.90774593429785E-05 -3.41287845981924E-03
At the end of Broyden step 0, total energy= -9.29636147656194E+01 Ha.
BROYDEN STEP NUMBER 1
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -92.969797606036 -9.297E+01 2.973E-06 3.442E+00 3.858E-03
3.330E-02
ETOT 2 -92.970000252455 -2.026E-04 6.890E-07 4.709E-02 5.852E-04
3.331E-02
ETOT 3 -92.970003821736 -3.569E-06 1.940E-07 1.474E-02 8.989E-05
3.331E-02
ETOT 4 -92.970005331560 -1.510E-06 2.220E-07 4.520E-04 4.002E-05
3.330E-02
ETOT 5 -92.970005426590 -9.503E-08 7.691E-08 4.909E-04 1.486E-05
3.330E-02
ETOT 6 -92.970005461526 -3.494E-08 8.482E-08 1.287E-05 1.227E-05
3.329E-02
ETOT 7 -92.970005464204 -2.678E-09 2.910E-08 7.689E-07 2.326E-06
3.329E-02
ETOT 8 -92.970005464289 -8.483E-11 3.260E-08 1.974E-07 6.419E-07
3.329E-02
At SCF step 8, forces are converged :
for the second time, max diff in force= 6.419E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.96449066E-05 sigma(3 2)= 1.78897436E-06
sigma(2 2)= 7.49474513E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.97309601E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-9.61634324523234E-19 5.87025193484064E-01 1.18355925998924E+01
-9.61634324523234E-19 6.63003643797607E+00 1.21523599150844E+01
7.21573026976491E+00 5.87025193484064E-01 1.18355925998924E+01
7.21573026976491E+00 6.63003643797607E+00 1.21523599150844E+01
3.60786513488245E+00 -2.36802204847198E-03 9.30770246354163E+00
3.60786513488245E+00 7.21691159516290E+00 9.32490820709008E+00
1.08235954046474E+01 -2.36802204847198E-03 9.30770246354163E+00
1.08235954046474E+01 7.21691159516290E+00 9.32490820709008E+00
3.60786513488245E+00 3.60845658332790E+00 6.75129169950815E+00
3.60786513488245E+00 1.08219624485140E+01 6.75261271255007E+00
1.08235954046474E+01 3.60845658332790E+00 6.75129169950815E+00
1.08235954046474E+01 1.08219624485140E+01 6.75261271255007E+00
-9.61634324523234E-19 3.60839395229631E+00 4.19227885061973E+00
-9.61634324523234E-19 1.08240524682506E+01 4.19214689128204E+00
7.21573026976491E+00 3.60839395229631E+00 4.19227885061973E+00
7.21573026976491E+00 1.08240524682506E+01 4.19214689128204E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.25813880640213E+00 2.73265498125202E-04 -3.35066919649943E-03
2.25813880640213E+00 2.73265498125202E-04 -3.35066919649943E-03
-2.25834918904112E+00 7.21563112585965E+00 -3.41281747205000E-03
2.25834918904112E+00 7.21563112585965E+00 -3.41281747205000E-03
4.95759146336277E+00 2.73265498125202E-04 -3.35066919649943E-03
9.47386907616704E+00 2.73265498125202E-04 -3.35066919649943E-03
4.95738108072379E+00 7.21563112585965E+00 -3.41281747205000E-03
9.47407945880603E+00 7.21563112585965E+00 -3.41281747205000E-03
Cartesian forces (hart/bohr); max,rms= 3.32915E-02 8.92831E-03 (free atoms)
-4.18222517706811E-21 2.08804261582398E-02 -1.16351367456477E-02
-4.18222517706811E-21 -1.95963828048600E-02 -3.32915064961154E-02
-4.18222517706811E-21 2.08804261582398E-02 -1.16351367456477E-02
-4.18222517706811E-21 -1.95963828048600E-02 -3.32915064961154E-02
-4.18222517706811E-21 -2.36326820997455E-03 8.72372615030493E-03
-4.18222517706811E-21 1.20953877974520E-03 2.34574826390764E-02
-4.18222517706811E-21 -2.36326820997455E-03 8.72372615030493E-03
-4.18222517706811E-21 1.20953877974520E-03 2.34574826390764E-02
-4.18222517706811E-21 8.15441337691908E-04 5.37932893515652E-03
-4.18222517706811E-21 -1.79269246437410E-03 6.20231563290828E-03
-4.18222517706811E-21 8.15441337691908E-04 5.37932893515652E-03
-4.18222517706811E-21 -1.79269246437410E-03 6.20231563290828E-03
-4.18222517706811E-21 6.04178827178219E-04 -1.95902509866427E-03
-4.18222517706811E-21 2.20899983146980E-04 -1.78839147598608E-03
-4.18222517706811E-21 6.04178827178219E-04 -1.95902509866427E-03
-4.18222517706811E-21 2.20899983146980E-04 -1.78839147598608E-03
-4.18222517706811E-21 -5.89929913686786E-04 8.89230532445642E-03
-4.18222517706811E-21 2.78234041927936E-04 9.44251465860580E-03
-4.18222517706811E-21 -5.89929913686786E-04 8.89230532445642E-03
-4.18222517706811E-21 2.78234041927936E-04 9.44251465860580E-03
3.56105563418589E-03 2.65651980579299E-04 -3.32966699633058E-03
-3.56105563418589E-03 2.65651980579299E-04 -3.32966699633058E-03
3.41369737523793E-03 -9.88748480966173E-05 -3.38213976571688E-03
-3.41369737523793E-03 -9.88748480966173E-05 -3.38213976571688E-03
3.56105563418589E-03 2.65651980579299E-04 -3.32966699633058E-03
-3.56105563418589E-03 2.65651980579299E-04 -3.32966699633058E-03
3.41369737523793E-03 -9.88748480966173E-05 -3.38213976571688E-03
-3.41369737523793E-03 -9.88748480966173E-05 -3.38213976571688E-03
At the end of Broyden step 1, total energy= -9.29700054642888E+01 Ha.
BROYDEN STEP NUMBER 2
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -92.999316652300 -9.300E+01 1.401E-04 1.226E+02 5.460E-02
3.358E-02
ETOT 2 -93.009602424632 -1.029E-02 8.799E-06 1.751E+00 7.092E-03
3.528E-02
ETOT 3 -93.009821898501 -2.195E-04 3.067E-06 8.286E-02 8.629E-04
3.614E-02
ETOT 4 -93.009829780353 -7.882E-06 2.140E-06 6.252E-02 1.808E-04
3.632E-02
ETOT 5 -93.009835276275 -5.496E-06 6.510E-07 2.261E-03 1.200E-04
3.644E-02
ETOT 6 -93.009835637189 -3.609E-07 5.246E-07 4.561E-05 4.829E-05
3.649E-02
ETOT 7 -93.009835644993 -7.804E-09 1.712E-07 1.621E-05 6.212E-06
3.650E-02
ETOT 8 -93.009835647758 -2.765E-09 1.449E-07 9.873E-07 1.179E-06
3.650E-02
ETOT 9 -93.009835647903 -1.456E-10 4.815E-08 1.602E-08 5.631E-07
3.650E-02
At SCF step 9, forces are converged :
for the second time, max diff in force= 5.631E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.87360149E-05 sigma(3 2)= 4.89739864E-06
sigma(2 2)= 8.23427817E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.99827031E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
5.68826234132775E-18 8.96198133426020E-01 1.16616930070900E+01
5.68826234132775E-18 6.33997345163916E+00 1.16550430698676E+01
7.21573026976491E+00 8.96198133426020E-01 1.16616930070900E+01
7.21573026976491E+00 6.33997345163916E+00 1.16550430698676E+01
3.60786513488245E+00 -3.74534051926691E-02 9.43893822949543E+00
3.60786513488245E+00 7.23483839451202E+00 9.67736332999099E+00
1.08235954046474E+01 -3.74534051926691E-02 9.43893822949543E+00
1.08235954046474E+01 7.23483839451202E+00 9.67736332999099E+00
3.60786513488245E+00 3.62033475759478E+00 6.83091902233826E+00
3.60786513488245E+00 1.07955136693671E+01 6.84496169815915E+00
1.08235954046474E+01 3.62033475759478E+00 6.83091902233826E+00
1.08235954046474E+01 1.07955136693671E+01 6.84496169815915E+00
5.68826234132775E-18 3.61728677637972E+00 4.16242133809894E+00
5.68826234132775E-18 1.08275716364712E+01 4.16451551277604E+00
7.21573026976491E+00 3.61728677637972E+00 4.16242133809894E+00
7.21573026976491E+00 1.08275716364712E+01 4.16451551277604E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.20497074522939E+00 4.22501253888453E-03 -5.27999214983229E-02
2.20497074522939E+00 4.22501253888453E-03 -5.27999214983229E-02
-2.20743246694185E+00 7.21416371955135E+00 -5.36508038522359E-02
2.20743246694185E+00 7.21416371955135E+00 -5.36508038522359E-02
5.01075952453552E+00 4.22501253888453E-03 -5.27999214983229E-02
9.42070101499430E+00 4.22501253888453E-03 -5.27999214983229E-02
5.00829780282305E+00 7.21416371955135E+00 -5.36508038522359E-02
9.42316273670676E+00 7.21416371955135E+00 -5.36508038522359E-02
Cartesian forces (hart/bohr); max,rms= 3.64955E-02 1.06489E-02 (free atoms)
3.27333093686073E-21 2.76757044787935E-02 1.89538479534678E-03
3.27333093686073E-21 -3.53115590610101E-02 1.67511833167085E-02
3.27333093686073E-21 2.76757044787935E-02 1.89538479534678E-03
3.27333093686073E-21 -3.53115590610101E-02 1.67511833167085E-02
3.27333093686073E-21 -1.51994326180550E-03 -1.02382151959112E-02
3.27333093686073E-21 1.01039287159921E-02 -3.64955256538562E-02
3.27333093686073E-21 -1.51994326180550E-03 -1.02382151959112E-02
3.27333093686073E-21 1.01039287159921E-02 -3.64955256538562E-02
3.27333093686073E-21 3.08394030725568E-03 3.94436010523182E-03
3.27333093686073E-21 -3.74515755180148E-03 2.17093391292450E-03
3.27333093686073E-21 3.08394030725568E-03 3.94436010523182E-03
3.27333093686073E-21 -3.74515755180148E-03 2.17093391292450E-03
3.27333093686073E-21 3.37664565995459E-04 7.06126661093924E-03
3.27333093686073E-21 -2.09984816977043E-03 1.05416493460223E-02
3.27333093686073E-21 3.37664565995459E-04 7.06126661093924E-03
3.27333093686073E-21 -2.09984816977043E-03 1.05416493460223E-02
3.27333093686073E-21 1.35481370717775E-03 8.92747325066028E-03
3.27333093686073E-21 2.05334786201516E-04 7.11281979160953E-03
3.27333093686073E-21 1.35481370717775E-03 8.92747325066028E-03
3.27333093686073E-21 2.05334786201516E-04 7.11281979160953E-03
-5.22893368983898E-04 -2.42202540019891E-04 -2.99236479936332E-03
5.22893368983898E-04 -2.42202540019891E-04 -2.99236479936332E-03
7.00191418787381E-06 1.99763281505647E-04 -2.84330034047444E-03
-7.00191418787381E-06 1.99763281505647E-04 -2.84330034047444E-03
-5.22893368983898E-04 -2.42202540019891E-04 -2.99236479936332E-03
5.22893368983898E-04 -2.42202540019891E-04 -2.99236479936332E-03
7.00191418787381E-06 1.99763281505647E-04 -2.84330034047444E-03
-7.00191418787381E-06 1.99763281505647E-04 -2.84330034047444E-03
At the end of Broyden step 2, total energy= -9.30098356479031E+01 Ha.
BROYDEN STEP NUMBER 3
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.016457097757 -9.302E+01 6.381E-07 3.760E-01 5.089E-03
3.346E-02
ETOT 2 -93.016510475868 -5.338E-05 6.192E-08 9.271E-03 4.017E-04
3.357E-02
ETOT 3 -93.016511691594 -1.216E-06 1.923E-08 2.401E-04 5.494E-05
3.356E-02
ETOT 4 -93.016511732756 -4.116E-08 1.193E-08 1.466E-04 1.337E-05
3.356E-02
ETOT 5 -93.016511751971 -1.922E-08 4.679E-09 8.264E-06 8.396E-06
3.355E-02
ETOT 6 -93.016511752817 -8.463E-10 3.071E-09 2.540E-07 2.234E-06
3.355E-02
ETOT 7 -93.016511752827 -1.018E-11 1.238E-09 9.851E-08 2.111E-07
3.355E-02
At SCF step 7, forces are converged :
for the second time, max diff in force= 2.111E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.22165907E-05 sigma(3 2)= 5.06474165E-06
sigma(2 2)= 8.11056597E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.15001161E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-4.61899278194195E-19 9.23596022638218E-01 1.16610445780868E+01
-4.61899278194195E-19 6.30565498928791E+00 1.16639756825038E+01
7.21573026976491E+00 9.23596022638218E-01 1.16610445780868E+01
7.21573026976491E+00 6.30565498928791E+00 1.16639756825038E+01
3.60786513488245E+00 -3.91399685212785E-02 9.43200760756518E+00
3.60786513488245E+00 7.24435653780928E+00 9.64997821679039E+00
1.08235954046474E+01 -3.91399685212785E-02 9.43200760756518E+00
1.08235954046474E+01 7.24435653780928E+00 9.64997821679039E+00
3.60786513488245E+00 3.62308709581666E+00 6.83499067159928E+00
3.60786513488245E+00 1.07919746713190E+01 6.84794470575752E+00
1.08235954046474E+01 3.62308709581666E+00 6.83499067159928E+00
1.08235954046474E+01 1.07919746713190E+01 6.84794470575752E+00
-4.61899278194195E-19 3.61759828178785E+00 4.16805358476145E+00
-4.61899278194195E-19 1.08258640507573E+01 4.17312233829738E+00
7.21573026976491E+00 3.61759828178785E+00 4.16805358476145E+00
7.21573026976491E+00 1.08258640507573E+01 4.17312233829738E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.20477049014347E+00 4.03663234836971E-03 -5.59818436395079E-02
2.20477049014347E+00 4.03663234836971E-03 -5.59818436395079E-02
-2.20681488500983E+00 7.21433829138300E+00 -5.67089749006941E-02
2.20681488500983E+00 7.21433829138300E+00 -5.67089749006941E-02
5.01095977962143E+00 4.03663234836971E-03 -5.59818436395079E-02
9.42050075990838E+00 4.03663234836971E-03 -5.59818436395079E-02
5.00891538475508E+00 7.21433829138300E+00 -5.67089749006941E-02
9.42254515477474E+00 7.21433829138300E+00 -5.67089749006941E-02
Cartesian forces (hart/bohr); max,rms= 3.35505E-02 9.56972E-03 (free atoms)
-1.35421283140824E-21 2.68467742355204E-02 6.95632676167633E-04
-1.35421283140824E-21 -3.35504517905996E-02 1.32063705571307E-02
-1.35421283140824E-21 2.68467742355204E-02 6.95632676167633E-04
-1.35421283140824E-21 -3.35504517905996E-02 1.32063705571307E-02
-1.35421283140824E-21 -4.43549786287888E-04 -8.41787210444511E-03
-1.35421283140824E-21 7.39457866705114E-03 -3.10898351531236E-02
-1.35421283140824E-21 -4.43549786287888E-04 -8.41787210444511E-03
-1.35421283140824E-21 7.39457866705114E-03 -3.10898351531236E-02
-1.35421283140824E-21 2.79673166645485E-03 3.13341108309001E-03
-1.35421283140824E-21 -2.75626165667780E-03 1.30448007107452E-03
-1.35421283140824E-21 2.79673166645485E-03 3.13341108309001E-03
-1.35421283140824E-21 -2.75626165667780E-03 1.30448007107452E-03
-1.35421283140824E-21 2.27969372032398E-04 6.22462900029683E-03
-1.35421283140824E-21 -1.82990370601145E-03 9.23947832707889E-03
-1.35421283140824E-21 2.27969372032398E-04 6.22462900029683E-03
-1.35421283140824E-21 -1.82990370601145E-03 9.23947832707889E-03
-1.35421283140824E-21 1.37905098663863E-03 9.09232002737431E-03
-1.35421283140824E-21 2.86383961050020E-05 7.23964695203178E-03
-1.35421283140824E-21 1.37905098663863E-03 9.09232002737431E-03
-1.35421283140824E-21 2.86383961050020E-05 7.23964695203178E-03
-3.20148534514614E-04 -3.13746559039352E-04 -2.70393862176330E-03
3.20148534514614E-04 -3.13746559039352E-04 -2.70393862176330E-03
1.17042115543130E-04 2.66958366926530E-04 -2.61019209657467E-03
-1.17042115543130E-04 2.66958366926530E-04 -2.61019209657467E-03
-3.20148534514614E-04 -3.13746559039352E-04 -2.70393862176330E-03
3.20148534514614E-04 -3.13746559039352E-04 -2.70393862176330E-03
1.17042115543130E-04 2.66958366926530E-04 -2.61019209657467E-03
-1.17042115543130E-04 2.66958366926530E-04 -2.61019209657467E-03
At the end of Broyden step 3, total energy= -9.30165117528274E+01 Ha.
BROYDEN STEP NUMBER 4
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -92.927031743160 -9.293E+01 1.447E-03 4.287E+02 6.117E-02
4.859E-02
ETOT 2 -92.963635915713 -3.660E-02 1.164E-04 2.649E+02 7.945E-02
9.607E-02
ETOT 3 -92.985530458370 -2.189E-02 1.203E-04 1.462E+02 1.374E-02
8.250E-02
ETOT 4 -92.986064570802 -5.341E-04 6.581E-05 1.510E+02 2.430E-03
8.009E-02
ETOT 5 -92.965422276324 2.064E-02 2.504E-04 2.632E+02 3.987E-02
5.391E-02
ETOT 6 -92.990159763027 -2.474E-02 1.446E-04 6.756E+01 5.325E-02
9.346E-02
ETOT 7 -92.992217401255 -2.058E-03 5.323E-05 5.488E+01 4.812E-03
8.865E-02
ETOT 8 -92.979790544379 1.243E-02 9.619E-05 1.148E+02 4.663E-02
5.336E-02
ETOT 9 -92.995754081291 -1.596E-02 2.976E-05 2.708E+01 4.785E-02
8.986E-02
ETOT 10 -92.980009009760 1.575E-02 2.866E-05 1.428E+02 4.374E-02
5.433E-02
ETOT 11 -92.996838677506 -1.683E-02 1.340E-05 2.055E+01 4.441E-02
9.053E-02
ETOT 12 -92.980080524300 1.676E-02 1.239E-05 1.422E+02 4.441E-02
5.433E-02
ETOT 13 -92.997269709108 -1.719E-02 6.101E-06 1.895E+01 4.476E-02
9.088E-02
ETOT 14 -92.979569436728 1.770E-02 1.002E-05 1.216E+02 4.729E-02
5.392E-02
ETOT 15 -92.982767231303 -3.198E-03 3.620E-06 1.071E+02 1.463E-03
5.380E-02
ETOT 16 -92.983518912183 -7.517E-04 2.962E-06 1.041E+02 4.225E-04
5.376E-02
ETOT 17 -92.997330424881 -1.381E-02 5.068E-07 1.847E+01 4.536E-02
9.083E-02
ETOT 18 -92.974189522013 2.314E-02 1.859E-05 1.489E+02 4.929E-02
5.409E-02
ETOT 19 -92.980888473351 -6.699E-03 9.106E-07 1.154E+02 2.604E-03
5.388E-02
ETOT 20 -92.982980775091 -2.092E-03 2.754E-07 1.063E+02 1.027E-03
5.378E-02
ETOT 21 -92.983511275721 -5.305E-04 4.321E-08 1.041E+02 2.887E-04
5.376E-02
ETOT 22 -92.997373905311 -1.386E-02 1.070E-08 1.814E+01 4.534E-02
9.081E-02
ETOT 23 -92.973959598548 2.341E-02 2.599E-06 1.501E+02 4.933E-02
5.412E-02
ETOT 24 -92.981738575158 -7.779E-03 6.979E-07 1.116E+02 3.070E-03
5.384E-02
ETOT 25 -92.983135325392 -1.397E-03 1.438E-07 1.056E+02 7.135E-04
5.378E-02
ETOT 26 -92.983509919612 -3.746E-04 3.970E-08 1.041E+02 2.052E-04
5.376E-02
ETOT 27 -92.983617339296 -1.074E-04 1.623E-08 1.037E+02 6.006E-05
5.375E-02
ETOT 28 -92.997382798583 -1.377E-02 5.968E-09 1.807E+01 4.528E-02
9.080E-02
ETOT 29 -92.982338914783 1.504E-02 6.577E-08 1.090E+02 4.595E-02
5.381E-02
ETOT 30 -92.983284568674 -9.457E-04 2.241E-08 1.050E+02 4.918E-04
5.377E-02
ETOT 31 -92.983542778312 -2.582E-04 7.268E-09 1.040E+02 1.423E-04
5.376E-02
ETOT 32 -92.983617603908 -7.483E-05 2.833E-09 1.037E+02 4.186E-05
5.375E-02
ETOT 33 -92.997389015588 -1.377E-02 1.215E-09 1.802E+01 4.527E-02
9.080E-02
ETOT 34 -92.982737040703 1.465E-02 3.491E-08 1.073E+02 4.574E-02
5.380E-02
ETOT 35 -92.983383448810 -6.464E-04 9.217E-09 1.046E+02 3.429E-04
5.377E-02
ETOT 36 -92.983564631673 -1.812E-04 3.054E-09 1.039E+02 1.004E-04
5.376E-02
ETOT 37 -92.983617496097 -5.286E-05 1.095E-09 1.037E+02 2.960E-05
5.375E-02
ETOT 38 -92.997393401571 -1.378E-02 4.683E-10 1.799E+01 4.527E-02
9.080E-02
ETOT 39 -92.983008299765 1.439E-02 1.662E-08 1.062E+02 4.560E-02
5.378E-02
ETOT 40 -92.983453196632 -4.449E-04 4.475E-09 1.044E+02 2.393E-04
5.376E-02
ETOT 41 -92.983580226664 -1.270E-04 1.487E-09 1.039E+02 7.065E-05
5.376E-02
ETOT 42 -92.983617471749 -3.725E-05 5.304E-10 1.037E+02 2.087E-05
5.375E-02
ETOT 43 -92.997396488428 -1.378E-02 2.743E-10 1.796E+01 4.527E-02
9.079E-02
ETOT 44 -92.983194554668 1.420E-02 8.228E-09 1.054E+02 4.550E-02
5.377E-02
ETOT 45 -92.983502274661 -3.077E-04 2.167E-09 1.042E+02 1.672E-04
5.376E-02
ETOT 46 -92.983591290542 -8.902E-05 1.049E-09 1.038E+02 4.964E-05
5.375E-02
ETOT 47 -92.983617480214 -2.619E-05 1.413E-09 1.037E+02 1.468E-05
5.375E-02
ETOT 48 -92.997398657434 -1.378E-02 2.192E-09 1.795E+01 4.527E-02
9.079E-02
ETOT 49 -92.983323160941 1.408E-02 5.568E-09 1.049E+02 4.543E-02
5.377E-02
ETOT 50 -92.983536751866 -2.136E-04 4.158E-09 1.040E+02 1.168E-04
5.376E-02
ETOT 51 -92.983599107983 -6.236E-05 6.485E-09 1.038E+02 3.484E-05
5.375E-02
ETOT 52 -92.983617498789 -1.839E-05 1.073E-08 1.037E+02 1.031E-05
5.375E-02
ETOT 53 -92.997400179796 -1.378E-02 1.764E-08 1.794E+01 4.526E-02
9.079E-02
ETOT 54 -92.983412318558 1.399E-02 2.701E-08 1.045E+02 4.538E-02
5.376E-02
ETOT 55 -92.983560945201 -1.486E-04 4.642E-08 1.039E+02 8.171E-05
5.376E-02
ETOT 56 -92.983604616003 -4.367E-05 7.935E-08 1.038E+02 2.443E-05
5.375E-02
ETOT 57 -92.983617518060 -1.290E-05 1.325E-07 1.037E+02 7.238E-06
5.375E-02
ETOT 58 -92.983621341466 -3.823E-06 2.205E-07 1.037E+02 2.146E-06
5.375E-02
ETOT 59 -92.997256155640 -1.363E-02 4.150E-07 1.842E+01 4.536E-02
9.088E-02
ETOT 60 -92.997301438107 -4.528E-05 6.527E-07 1.826E+01 2.940E-05
9.086E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.36823289E-05 sigma(3 2)= 1.43370074E-05
sigma(2 2)= -4.97060847E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.18958128E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 60 was not enough SCF cycles to converge;
maximum force difference= 2.940E-05 exceeds toldff= 5.000E-06
Cartesian coordinates (bohr)
-1.16967964826335E-18 1.59129635007805E+00 1.15274351257236E+01
-1.16967964826335E-18 5.53900248073204E+00 1.14688947693385E+01
7.21573026976491E+00 1.59129635007805E+00 1.15274351257236E+01
7.21573026976491E+00 5.53900248073204E+00 1.14688947693385E+01
3.60786513488245E+00 -7.95967864063654E-02 9.41201165252977E+00
3.60786513488245E+00 7.39351275311687E+00 9.44889200652525E+00
1.08235954046474E+01 -7.95967864063654E-02 9.41201165252977E+00
1.08235954046474E+01 7.39351275311687E+00 9.44889200652525E+00
3.60786513488245E+00 3.67593720804261E+00 6.94852554044114E+00
3.60786513488245E+00 1.07235656037315E+01 6.94947674275767E+00
1.08235954046474E+01 3.67593720804261E+00 6.94852554044114E+00
1.08235954046474E+01 1.07235656037315E+01 6.94947674275767E+00
-1.16967964826335E-18 3.62762403747238E+00 4.23937845134177E+00
-1.16967964826335E-18 1.08008816567285E+01 4.29322881181844E+00
7.21573026976491E+00 3.62762403747238E+00 4.23937845134177E+00
7.21573026976491E+00 1.08008816567285E+01 4.29322881181844E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16556261091016E+00 2.49950809282339E-03 -1.40015566723588E-01
2.16556261091016E+00 2.49950809282339E-03 -1.40015566723588E-01
-2.16266474483456E+00 7.21716220426635E+00 -1.39657092957491E-01
2.16266474483456E+00 7.21716220426635E+00 -1.39657092957491E-01
5.05016765885475E+00 2.49950809282339E-03 -1.40015566723588E-01
9.38129288067507E+00 2.49950809282339E-03 -1.40015566723588E-01
5.05306552493036E+00 7.21716220426635E+00 -1.39657092957491E-01
9.37839501459946E+00 7.21716220426635E+00 -1.39657092957491E-01
Cartesian forces (hart/bohr); max,rms= 9.08565E-02 2.35285E-02 (free atoms)
-1.64301703384819E-21 -8.61399886857774E-02 -1.01025296339130E-02
-1.64301703384819E-21 9.08565436246653E-02 -1.09642115026879E-02
-1.64301703384819E-21 -8.61399886857774E-02 -1.01025296339130E-02
-1.64301703384819E-21 9.08565436246653E-02 -1.09642115026879E-02
-1.64301703384819E-21 1.85183720480505E-02 1.08730512566636E-02
-1.64301703384819E-21 -4.17148423063674E-02 2.60840826655603E-02
-1.64301703384819E-21 1.85183720480505E-02 1.08730512566636E-02
-1.64301703384819E-21 -4.17148423063674E-02 2.60840826655603E-02
-1.64301703384819E-21 -1.58813043806177E-03 -1.44759176124095E-02
-1.64301703384819E-21 2.08583748867229E-02 -2.06809352204320E-02
-1.64301703384819E-21 -1.58813043806177E-03 -1.44759176124095E-02
-1.64301703384819E-21 2.08583748867229E-02 -2.06809352204320E-02
-1.64301703384819E-21 -2.10147629132728E-03 -1.59655667999418E-03
-1.64301703384819E-21 1.32747163532850E-03 -4.35843984936060E-03
-1.64301703384819E-21 -2.10147629132728E-03 -1.59655667999418E-03
-1.64301703384819E-21 1.32747163532850E-03 -4.35843984936060E-03
-1.64301703384819E-21 4.25889014260879E-03 8.98091997257891E-03
-1.64301703384819E-21 -3.91654507951851E-03 5.99052777881273E-03
-1.64301703384819E-21 4.25889014260879E-03 8.98091997257891E-03
-1.64301703384819E-21 -3.91654507951851E-03 5.99052777881273E-03
-2.26638082174284E-04 -2.32657916615087E-03 2.82129846631800E-03
2.26638082174284E-04 -2.32657916615087E-03 2.82129846631799E-03
-7.22842564213202E-04 2.14724439798908E-03 2.30370594627282E-03
7.22842564213202E-04 2.14724439798908E-03 2.30370594627282E-03
-2.26638082174284E-04 -2.32657916615087E-03 2.82129846631800E-03
2.26638082174284E-04 -2.32657916615087E-03 2.82129846631799E-03
-7.22842564213202E-04 2.14724439798908E-03 2.30370594627282E-03
7.22842564213202E-04 2.14724439798908E-03 2.30370594627282E-03
At the end of Broyden step 4, total energy= -9.29973014381067E+01 Ha.
BROYDEN STEP NUMBER 5
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.021545901071 -9.302E+01 4.906E-04 1.538E+02 1.097E-01
1.888E-02
ETOT 2 -93.021952051668 -4.062E-04 1.349E-04 1.497E+02 1.868E-04
1.869E-02
ETOT 3 -93.040197751074 -1.825E-02 1.811E-04 3.444E+00 5.831E-03
2.107E-02
ETOT 4 -93.040226605315 -2.885E-05 1.311E-04 3.355E+00 2.478E-04
2.095E-02
ETOT 5 -93.040326733521 -1.001E-04 7.625E-05 4.697E+00 3.429E-04
2.111E-02
ETOT 6 -93.040343446962 -1.671E-05 6.677E-05 5.575E+00 1.563E-04
2.118E-02
ETOT 7 -93.040372666587 -2.922E-05 4.102E-05 5.206E+00 1.935E-05
2.120E-02
ETOT 8 -93.040860777637 -4.881E-04 2.741E-05 7.476E-02 7.981E-04
2.199E-02
ETOT 9 -93.040863351947 -2.574E-06 2.044E-05 6.012E-02 1.303E-05
2.199E-02
ETOT 10 -93.040875115952 -1.176E-05 1.118E-05 1.687E-03 1.461E-04
2.213E-02
ETOT 11 -93.040875100664 1.529E-08 8.594E-06 1.601E-03 5.413E-06
2.213E-02
ETOT 12 -93.040875097757 2.907E-09 4.510E-06 1.664E-03 1.107E-06
2.213E-02
ETOT 13 -93.040875108200 -1.044E-08 3.438E-06 1.519E-03 2.170E-06
2.213E-02
At SCF step 13, forces are converged :
for the second time, max diff in force= 2.170E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.78978389E-05 sigma(3 2)= 4.70527721E-06
sigma(2 2)= 7.14686533E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.76509437E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-2.25561906498364E-19 1.07660220888215E+00 1.16413659985028E+01
-2.25561906498364E-19 6.11777608313227E+00 1.16773672919066E+01
7.21573026976491E+00 1.07660220888215E+00 1.16413659985028E+01
7.21573026976491E+00 6.11777608313227E+00 1.16773672919066E+01
3.60786513488245E+00 -4.02557294883778E-02 9.40635995793728E+00
3.60786513488245E+00 7.27742072814634E+00 9.53071606673807E+00
1.08235954046474E+01 -4.02557294883778E-02 9.40635995793728E+00
1.08235954046474E+01 7.27742072814634E+00 9.53071606673807E+00
3.60786513488245E+00 3.63859255840868E+00 6.85501055554285E+00
3.60786513488245E+00 1.07800209108418E+01 6.85948179195444E+00
1.08235954046474E+01 3.63859255840868E+00 6.85501055554285E+00
1.08235954046474E+01 1.07800209108418E+01 6.85948179195444E+00
-2.25561906498364E-19 3.61884286298148E+00 4.19653614607362E+00
-2.25561906498364E-19 1.08172461759339E+01 4.21682858175231E+00
7.21573026976491E+00 3.61884286298148E+00 4.19653614607362E+00
7.21573026976491E+00 1.08172461759339E+01 4.21682858175231E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.20050831997698E+00 2.09321048394004E-03 -7.53737525034181E-02
2.20050831997698E+00 2.09321048394004E-03 -7.53737525034181E-02
-2.20068259251174E+00 7.21628496418149E+00 -7.58063562610294E-02
2.20068259251174E+00 7.21628496418149E+00 -7.58063562610294E-02
5.01522194978794E+00 2.09321048394004E-03 -7.53737525034180E-02
9.41623858974188E+00 2.09321048394004E-03 -7.53737525034180E-02
5.01504767725317E+00 7.21628496418149E+00 -7.58063562610294E-02
9.41641286227664E+00 7.21628496418149E+00 -7.58063562610294E-02
Cartesian forces (hart/bohr); max,rms= 2.21263E-02 5.38415E-03 (free atoms)
5.48302577463721E-23 2.01988074940016E-02 -3.84313539202157E-03
5.48302577463721E-23 -2.21262842087483E-02 -9.88157621923433E-04
5.48302577463721E-23 2.01988074940016E-02 -3.84313539202157E-03
5.48302577463721E-23 -2.21262842087483E-02 -9.88157621923433E-04
5.48302577463721E-23 3.98924336378886E-03 -1.14378334229448E-03
5.48302577463721E-23 -5.15335902993578E-03 -7.32510060660524E-03
5.48302577463721E-23 3.98924336378886E-03 -1.14378334229448E-03
5.48302577463721E-23 -5.15335902993578E-03 -7.32510060660524E-03
5.48302577463721E-23 8.20576534333803E-04 -1.41670397107575E-03
5.48302577463721E-23 2.48642673812507E-03 -2.14402495836349E-03
5.48302577463721E-23 8.20576534333803E-04 -1.41670397107575E-03
5.48302577463721E-23 2.48642673812507E-03 -2.14402495836349E-03
5.48302577463721E-23 -2.81719956900405E-04 1.94649179282160E-03
5.48302577463721E-23 -4.42253810870952E-04 2.51226511386310E-03
5.48302577463721E-23 -2.81719956900405E-04 1.94649179282160E-03
5.48302577463721E-23 -4.42253810870952E-04 2.51226511386310E-03
5.48302577463721E-23 1.44542605935778E-03 9.81757150313799E-03
5.48302577463721E-23 -8.25878771574524E-04 7.73609878066372E-03
5.48302577463721E-23 1.44542605935778E-03 9.81757150313799E-03
5.48302577463721E-23 -8.25878771574524E-04 7.73609878066372E-03
4.41249607444972E-04 -6.30743872723246E-04 -1.23800974591012E-03
-4.41249607444972E-04 -6.30743872723246E-04 -1.23800974591012E-03
5.17079532420298E-04 5.75251666934699E-04 -1.33775090319111E-03
-5.17079532420298E-04 5.75251666934699E-04 -1.33775090319111E-03
4.41249607444972E-04 -6.30743872723246E-04 -1.23800974591012E-03
-4.41249607444972E-04 -6.30743872723246E-04 -1.23800974591012E-03
5.17079532420298E-04 5.75251666934699E-04 -1.33775090319111E-03
-5.17079532420298E-04 5.75251666934699E-04 -1.33775090319111E-03
At the end of Broyden step 5, total energy= -9.30408751081999E+01 Ha.
BROYDEN STEP NUMBER 6
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.048101353139 -9.305E+01 5.755E-06 1.036E+01 7.302E-03
1.482E-02
ETOT 2 -93.048242098876 -1.407E-04 4.345E-07 8.314E+00 2.016E-04
1.491E-02
ETOT 3 -93.048842480751 -6.004E-04 1.839E-06 1.021E-01 1.846E-03
1.504E-02
ETOT 4 -93.048844782324 -2.302E-06 1.978E-07 8.123E-02 1.270E-05
1.503E-02
ETOT 5 -93.048853804944 -9.023E-06 4.998E-08 3.637E-03 6.427E-05
1.503E-02
ETOT 6 -93.048853922350 -1.174E-07 1.859E-08 6.202E-03 8.753E-06
1.503E-02
ETOT 7 -93.048854236684 -3.143E-07 1.158E-08 2.532E-03 1.654E-05
1.503E-02
ETOT 8 -93.048854551549 -3.149E-07 1.378E-08 1.298E-04 4.155E-05
1.501E-02
ETOT 9 -93.048854559960 -8.411E-09 5.168E-09 3.806E-05 3.030E-06
1.501E-02
ETOT 10 -93.048854564142 -4.182E-09 5.869E-09 8.884E-07 5.234E-06
1.500E-02
ETOT 11 -93.048854564232 -9.034E-11 2.549E-09 1.472E-07 1.886E-07
1.500E-02
ETOT 12 -93.048854564235 -2.911E-12 2.984E-09 1.186E-07 5.215E-08
1.500E-02
At SCF step 12, forces are converged :
for the second time, max diff in force= 5.215E-08 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.20958328E-05 sigma(3 2)= 4.58968690E-06
sigma(2 2)= 6.27500209E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.90593818E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
2.16709380960737E-20 1.17487736467574E+00 1.16137003573751E+01
2.16709380960737E-20 6.00712824486056E+00 1.16314925081100E+01
7.21573026976491E+00 1.17487736467574E+00 1.16137003573751E+01
7.21573026976491E+00 6.00712824486056E+00 1.16314925081100E+01
3.60786513488245E+00 -4.13971294492270E-02 9.40937355574672E+00
3.60786513488245E+00 7.28758196663851E+00 9.51719089931079E+00
1.08235954046474E+01 -4.13971294492270E-02 9.40937355574672E+00
1.08235954046474E+01 7.28758196663851E+00 9.51719089931079E+00
3.60786513488245E+00 3.64600851043858E+00 6.86918403423419E+00
3.60786513488245E+00 1.07750798815210E+01 6.87143733733186E+00
1.08235954046474E+01 3.64600851043858E+00 6.86918403423419E+00
1.08235954046474E+01 1.07750798815210E+01 6.87143733733186E+00
2.16709380960737E-20 3.61997370560335E+00 4.20534285968544E+00
2.16709380960737E-20 1.08141403079353E+01 4.23184759348968E+00
7.21573026976491E+00 3.61997370560335E+00 4.20534285968544E+00
7.21573026976491E+00 1.08141403079353E+01 4.23184759348968E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.19325216875803E+00 1.30451163083825E-03 -8.84593330811511E-02
2.19325216875803E+00 1.30451163083825E-03 -8.84593330811511E-02
-2.19289929059629E+00 7.21729864395821E+00 -8.89202850292510E-02
2.19289929059629E+00 7.21729864395821E+00 -8.89202850292510E-02
5.02247810100687E+00 1.30451163083825E-03 -8.84593330811511E-02
9.40898243852294E+00 1.30451163083825E-03 -8.84593330811512E-02
5.02283097916862E+00 7.21729864395821E+00 -8.89202850292510E-02
9.40862956036120E+00 7.21729864395821E+00 -8.89202850292510E-02
Cartesian forces (hart/bohr); max,rms= 1.50023E-02 4.11886E-03 (free atoms)
-1.94741949926770E-22 1.38229807579193E-02 -4.70775696005292E-03
-1.94741949926770E-22 -1.50023006602909E-02 -2.11803266278489E-03
-1.94741949926770E-22 1.38229807579193E-02 -4.70775696005292E-03
-1.94741949926770E-22 -1.50023006602909E-02 -2.11803266278489E-03
-1.94741949926770E-22 5.80272241677454E-03 3.04744634653871E-04
-1.94741949926770E-22 -8.63470102709590E-03 -3.01745270633804E-03
-1.94741949926770E-22 5.80272241677454E-03 3.04744634653871E-04
-1.94741949926770E-22 -8.63470102709590E-03 -3.01745270633804E-03
-1.94741949926770E-22 1.00945301933356E-04 -3.73682400820046E-03
-1.94741949926770E-22 4.19183903325522E-03 -3.50661793619341E-03
-1.94741949926770E-22 1.00945301933356E-04 -3.73682400820046E-03
-1.94741949926770E-22 4.19183903325522E-03 -3.50661793619341E-03
-1.94741949926770E-22 -5.51866820042997E-04 9.37486616671334E-04
-1.94741949926770E-22 -5.01180016252678E-05 9.08419065272741E-04
-1.94741949926770E-22 -5.51866820042997E-04 9.37486616671334E-04
-1.94741949926770E-22 -5.01180016252678E-05 9.08419065272741E-04
-1.94741949926770E-22 1.67228842848856E-03 1.00177822568954E-02
-1.94741949926770E-22 -1.20403772855113E-03 7.71542461139131E-03
-1.94741949926770E-22 1.67228842848856E-03 1.00177822568954E-02
-1.94741949926770E-22 -1.20403772855113E-03 7.71542461139131E-03
3.14188131670235E-04 -7.94912717682869E-04 -6.32094351624313E-04
-3.14188131670235E-04 -7.94912717682869E-04 -6.32094351624313E-04
3.10610484036760E-04 7.21036867300523E-04 -7.66492104033162E-04
-3.10610484036760E-04 7.21036867300523E-04 -7.66492104033161E-04
3.14188131670235E-04 -7.94912717682869E-04 -6.32094351624313E-04
-3.14188131670235E-04 -7.94912717682869E-04 -6.32094351624313E-04
3.10610484036760E-04 7.21036867300523E-04 -7.66492104033162E-04
-3.10610484036760E-04 7.21036867300523E-04 -7.66492104033161E-04
At the end of Broyden step 6, total energy= -9.30488545642351E+01 Ha.
BROYDEN STEP NUMBER 7
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.046461984411 -9.305E+01 6.430E-05 5.991E+01 2.644E-02
1.197E-02
ETOT 2 -93.050113661503 -3.652E-03 5.518E-05 1.377E+01 2.312E-03
1.295E-02
ETOT 3 -93.051298152015 -1.184E-03 2.647E-05 6.101E-01 2.283E-03
1.442E-02
ETOT 4 -93.051351073922 -5.292E-05 3.769E-05 1.431E-01 2.917E-04
1.472E-02
ETOT 5 -93.051373968887 -2.289E-05 1.746E-05 2.890E-02 3.597E-04
1.508E-02
ETOT 6 -93.051376436261 -2.467E-06 2.673E-05 1.545E-03 7.006E-05
1.515E-02
ETOT 7 -93.051376880437 -4.442E-07 1.078E-05 8.739E-05 7.064E-05
1.522E-02
ETOT 8 -93.051376891980 -1.154E-08 1.610E-05 1.507E-05 8.803E-06
1.522E-02
ETOT 9 -93.051376893694 -1.714E-09 6.164E-06 8.716E-07 8.305E-07
1.523E-02
ETOT 10 -93.051376893855 -1.616E-10 9.215E-06 2.725E-08 5.147E-07
1.523E-02
At SCF step 10, forces are converged :
for the second time, max diff in force= 5.147E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.13280531E-05 sigma(3 2)= 3.79631807E-06
sigma(2 2)= 2.61924400E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.13651819E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
9.34733305703304E-20 1.39218787373841E+00 1.15416787272239E+01
9.34733305703304E-20 5.76602700363139E+00 1.15072212461285E+01
7.21573026976491E+00 1.39218787373841E+00 1.15416787272239E+01
7.21573026976491E+00 5.76602700363139E+00 1.15072212461285E+01
3.60786513488245E+00 -3.62745719553716E-02 9.42548475949498E+00
3.60786513488245E+00 7.29360982603828E+00 9.51374329622536E+00
1.08235954046474E+01 -3.62745719553716E-02 9.42548475949498E+00
1.08235954046474E+01 7.29360982603828E+00 9.51374329622536E+00
3.60786513488245E+00 3.66035844538593E+00 6.89391137061045E+00
3.60786513488245E+00 1.07712976492133E+01 6.89461668562175E+00
1.08235954046474E+01 3.66035844538593E+00 6.89391137061045E+00
1.08235954046474E+01 1.07712976492133E+01 6.89461668562175E+00
9.34733305703305E-20 3.62167721086841E+00 4.22061571666955E+00
9.34733305703305E-20 1.08087268910747E+01 4.25868022822879E+00
7.21573026976491E+00 3.62167721086841E+00 4.22061571666955E+00
7.21573026976491E+00 1.08087268910747E+01 4.25868022822879E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17557315967066E+00 -1.21394863175012E-03 -1.17229817830014E-01
2.17557315967066E+00 -1.21394863175012E-03 -1.17229817830014E-01
-2.17441201272247E+00 7.22030054208513E+00 -1.17983846407912E-01
2.17441201272247E+00 7.22030054208513E+00 -1.17983846407912E-01
5.04015711009425E+00 -1.21394863175012E-03 -1.17229817830014E-01
9.39130342943558E+00 -1.21394863175012E-03 -1.17229817830014E-01
5.04131825704244E+00 7.22030054208513E+00 -1.17983846407912E-01
9.39014228248737E+00 7.22030054208513E+00 -1.17983846407912E-01
Cartesian forces (hart/bohr); max,rms= 1.52256E-02 4.90551E-03 (free atoms)
9.52912065661088E-22 -1.52255976687541E-02 -5.39493530274429E-03
9.52912065661088E-22 1.50402489970782E-02 -2.17277132249969E-03
9.52912065661088E-22 -1.52255976687541E-02 -5.39493530274429E-03
9.52912065661088E-22 1.50402489970782E-02 -2.17277132249969E-03
9.52912065661088E-22 8.32884081372458E-03 1.90614873337092E-03
9.52912065661088E-22 -1.24710943657134E-02 1.83419703170669E-03
9.52912065661088E-22 8.32884081372458E-03 1.90614873337092E-03
9.52912065661088E-22 -1.24710943657134E-02 1.83419703170669E-03
9.52912065661088E-22 -1.26922632630808E-03 -8.56162746735370E-03
9.52912065661088E-22 6.00705715136009E-03 -4.64620279157088E-03
9.52912065661088E-22 -1.26922632630808E-03 -8.56162746735370E-03
9.52912065661088E-22 6.00705715136009E-03 -4.64620279157088E-03
9.52912065661088E-22 -1.07732624199975E-03 -9.14608730497391E-04
9.52912065661088E-22 6.79891719210162E-04 -1.57214280423805E-03
9.52912065661088E-22 -1.07732624199975E-03 -9.14608730497391E-04
9.52912065661088E-22 6.79891719210162E-04 -1.57214280423805E-03
9.52912065661088E-22 1.96957368594246E-03 1.01516344191476E-02
9.52912065661088E-22 -1.75487761813873E-03 7.49947583147713E-03
9.52912065661088E-22 1.96957368594246E-03 1.01516344191476E-02
9.52912065661088E-22 -1.75487761813873E-03 7.49947583147713E-03
-2.05778056308211E-04 -1.03867559166624E-03 5.42788963574046E-04
2.05778056308211E-04 -1.03867559166624E-03 5.42788963574046E-04
-3.08313866692433E-04 9.24930518465536E-04 3.92627238026763E-04
3.08313866692433E-04 9.24930518465536E-04 3.92627238026763E-04
-2.05778056308211E-04 -1.03867559166624E-03 5.42788963574046E-04
2.05778056308211E-04 -1.03867559166624E-03 5.42788963574046E-04
-3.08313866692433E-04 9.24930518465536E-04 3.92627238026763E-04
3.08313866692433E-04 9.24930518465536E-04 3.92627238026763E-04
At the end of Broyden step 7, total energy= -9.30513768938553E+01 Ha.
BROYDEN STEP NUMBER 8
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.053331151857 -9.305E+01 8.320E-06 8.701E+00 1.690E-02
9.487E-03
ETOT 2 -93.054091360877 -7.602E-04 2.884E-06 1.696E-01 1.654E-03
8.881E-03
ETOT 3 -93.054115062891 -2.370E-05 2.095E-06 2.609E-01 3.523E-04
8.748E-03
ETOT 4 -93.054141454056 -2.639E-05 1.058E-06 7.568E-03 2.196E-04
8.621E-03
ETOT 5 -93.054143640606 -2.187E-06 1.312E-06 2.580E-03 1.077E-04
8.556E-03
ETOT 6 -93.054144258378 -6.178E-07 6.404E-07 1.457E-04 4.214E-05
8.552E-03
ETOT 7 -93.054144308778 -5.040E-08 8.902E-07 3.051E-06 2.506E-05
8.549E-03
ETOT 8 -93.054144309358 -5.798E-10 4.503E-07 2.312E-06 1.860E-06
8.549E-03
ETOT 9 -93.054144309755 -3.965E-10 6.521E-07 1.153E-07 4.193E-07
8.550E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 4.193E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.87277110E-05 sigma(3 2)= 3.39006064E-06
sigma(2 2)= 4.78572444E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.96918980E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.78008739039578E-20 1.28830773266073E+00 1.15705075583593E+01
1.78008739039578E-20 5.88082070433142E+00 1.15627388195030E+01
7.21573026976491E+00 1.28830773266073E+00 1.15705075583593E+01
7.21573026976491E+00 5.88082070433142E+00 1.15627388195030E+01
3.60786513488245E+00 -3.17150678828850E-02 9.41936593606872E+00
3.60786513488245E+00 7.27998122044224E+00 9.51633151472120E+00
1.08235954046474E+01 -3.17150678828850E-02 9.41936593606872E+00
1.08235954046474E+01 7.27998122044224E+00 9.51633151472120E+00
3.60786513488245E+00 3.65287757709860E+00 6.87606882698131E+00
3.60786513488245E+00 1.07782236889699E+01 6.87973349643137E+00
1.08235954046474E+01 3.65287757709860E+00 6.87606882698131E+00
1.08235954046474E+01 1.07782236889699E+01 6.87973349643137E+00
1.78008739039578E-20 3.62007050283299E+00 4.21312043757820E+00
1.78008739039578E-20 1.08116754379711E+01 4.24526111373130E+00
7.21573026976491E+00 3.62007050283299E+00 4.21312043757820E+00
7.21573026976491E+00 1.08116754379711E+01 4.24526111373130E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.18380301224426E+00 -9.15793470593727E-04 -1.03625642749014E-01
2.18380301224426E+00 -9.15793470593727E-04 -1.03625642749014E-01
-2.18309248461538E+00 7.21968515328951E+00 -1.04385676742470E-01
2.18309248461538E+00 7.21968515328951E+00 -1.04385676742470E-01
5.03192725752065E+00 -9.15793470593727E-04 -1.03625642749014E-01
9.39953328200916E+00 -9.15793470593728E-04 -1.03625642749014E-01
5.03263778514953E+00 7.21968515328951E+00 -1.04385676742470E-01
9.39882275438028E+00 7.21968515328951E+00 -1.04385676742470E-01
Cartesian forces (hart/bohr); max,rms= 8.54950E-03 2.46775E-03 (free atoms)
2.01100900885771E-22 2.47430774650221E-03 -4.48915455908335E-03
2.01100900885771E-22 -3.30509739276508E-03 -1.43422801640477E-03
2.01100900885771E-22 2.47430774650221E-03 -4.48915455908335E-03
2.01100900885771E-22 -3.30509739276508E-03 -1.43422801640477E-03
2.01100900885771E-22 6.09644493004977E-03 2.46249673705615E-04
2.01100900885771E-22 -8.54950037495260E-03 -1.96442521746157E-03
2.01100900885771E-22 6.09644493004977E-03 2.46249673705615E-04
2.01100900885771E-22 -8.54950037495260E-03 -1.96442521746157E-03
2.01100900885771E-22 -7.02675070131164E-04 -5.97064707261245E-03
2.01100900885771E-22 4.24756043144912E-03 -2.75336954734458E-03
2.01100900885771E-22 -7.02675070131164E-04 -5.97064707261245E-03
2.01100900885771E-22 4.24756043144912E-03 -2.75336954734458E-03
2.01100900885771E-22 -7.16162004720140E-04 -3.69752602828083E-04
2.01100900885771E-22 3.62260213356347E-04 -4.89266067569975E-04
2.01100900885771E-22 -7.16162004720140E-04 -3.69752602828083E-04
2.01100900885771E-22 3.62260213356347E-04 -4.89266067569975E-04
2.01100900885771E-22 1.75769977876105E-03 9.98181124685888E-03
2.01100900885771E-22 -1.50964318072744E-03 7.57019877595820E-03
2.01100900885771E-22 1.75769977876105E-03 9.98181124685888E-03
2.01100900885771E-22 -1.50964318072744E-03 7.57019877595820E-03
3.27496462061584E-05 -8.99205336755309E-04 -2.11422491583902E-05
-3.27496462061584E-05 -8.99205336755309E-04 -2.11422491583902E-05
-3.06100324262343E-06 8.21607798344276E-04 -1.42566057450573E-04
3.06100324262343E-06 8.21607798344276E-04 -1.42566057450573E-04
3.27496462061584E-05 -8.99205336755309E-04 -2.11422491583902E-05
-3.27496462061584E-05 -8.99205336755309E-04 -2.11422491583902E-05
-3.06100324262343E-06 8.21607798344276E-04 -1.42566057450573E-04
3.06100324262343E-06 8.21607798344276E-04 -1.42566057450573E-04
At the end of Broyden step 8, total energy= -9.30541443097547E+01 Ha.
BROYDEN STEP NUMBER 9
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.054645922642 -9.305E+01 2.192E-06 6.713E-01 1.824E-03
7.622E-03
ETOT 2 -93.054697204072 -5.128E-05 1.958E-06 4.419E-03 3.734E-04
7.491E-03
ETOT 3 -93.054697708471 -5.044E-07 1.095E-06 1.024E-04 2.293E-05
7.475E-03
ETOT 4 -93.054697738260 -2.979E-08 2.607E-06 4.798E-06 1.135E-05
7.467E-03
ETOT 5 -93.054697738650 -3.898E-10 1.522E-06 6.040E-06 8.275E-07
7.467E-03
ETOT 6 -93.054697739207 -5.573E-10 3.555E-06 2.084E-07 1.388E-06
7.466E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.388E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.90763481E-05 sigma(3 2)= 2.73499720E-06
sigma(2 2)= 4.52049616E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.93915400E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.20829517518032E-20 1.30340458335179E+00 1.15612588878243E+01
1.20829517518032E-20 5.86324348376622E+00 1.15534326267487E+01
7.21573026976491E+00 1.30340458335179E+00 1.15612588878243E+01
7.21573026976491E+00 5.86324348376622E+00 1.15534326267487E+01
3.60786513488245E+00 -2.51249694388518E-02 9.42061063242608E+00
3.60786513488245E+00 7.27169519860323E+00 9.51374129960838E+00
1.08235954046474E+01 -2.51249694388517E-02 9.42061063242608E+00
1.08235954046474E+01 7.27169519860323E+00 9.51374129960838E+00
3.60786513488245E+00 3.65312001732454E+00 6.87154857563157E+00
3.60786513488245E+00 1.07823017745171E+01 6.87839285509982E+00
1.08235954046474E+01 3.65312001732454E+00 6.87154857563157E+00
1.08235954046474E+01 1.07823017745171E+01 6.87839285509982E+00
1.20829517518032E-20 3.61943810508241E+00 4.21384687326902E+00
1.20829517518032E-20 1.08116705684484E+01 4.24664690522525E+00
7.21573026976491E+00 3.61943810508241E+00 4.21384687326902E+00
7.21573026976491E+00 1.08116705684484E+01 4.24664690522525E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.18264589468215E+00 -1.99435891252128E-03 -1.05546086710737E-01
2.18264589468215E+00 -1.99435891252129E-03 -1.05546086710737E-01
-2.18191188718623E+00 7.22071368462549E+00 -1.06444514925773E-01
2.18191188718623E+00 7.22071368462549E+00 -1.06444514925773E-01
5.03308437508276E+00 -1.99435891252129E-03 -1.05546086710737E-01
9.39837616444707E+00 -1.99435891252129E-03 -1.05546086710737E-01
5.03381838257868E+00 7.22071368462549E+00 -1.06444514925773E-01
9.39764215695114E+00 7.22071368462549E+00 -1.06444514925773E-01
Cartesian forces (hart/bohr); max,rms= 7.46603E-03 2.18415E-03 (free atoms)
-1.22481814987316E-22 6.42987190383859E-04 -4.13295233739660E-03
-1.22481814987316E-22 -1.32005396755203E-03 -1.31363360922133E-03
-1.22481814987316E-22 6.42987190383859E-04 -4.13295233739660E-03
-1.22481814987316E-22 -1.32005396755203E-03 -1.31363360922133E-03
-1.22481814987316E-22 5.45969579977679E-03 -1.67232128664998E-04
-1.22481814987316E-22 -7.46603066442586E-03 -2.22594189785671E-03
-1.22481814987316E-22 5.45969579977679E-03 -1.67232128664998E-04
-1.22481814987316E-22 -7.46603066442586E-03 -2.22594189785671E-03
-1.22481814987316E-22 -8.60405250783499E-04 -6.07931864957196E-03
-1.22481814987316E-22 3.74978306590207E-03 -1.92108469481932E-03
-1.22481814987316E-22 -8.60405250783499E-04 -6.07931864957196E-03
-1.22481814987316E-22 3.74978306590207E-03 -1.92108469481932E-03
-1.22481814987316E-22 -6.71900693140767E-04 -8.36133366563054E-04
-1.22481814987316E-22 4.39592132441674E-04 -7.33189263627125E-04
-1.22481814987316E-22 -6.71900693140767E-04 -8.36133366563054E-04
-1.22481814987316E-22 4.39592132441674E-04 -7.33189263627125E-04
-1.22481814987316E-22 1.68105761847924E-03 9.87156217461241E-03
-1.22481814987316E-22 -1.51986250976742E-03 7.52745493103446E-03
-1.22481814987316E-22 1.68105761847924E-03 9.87156217461241E-03
-1.22481814987316E-22 -1.51986250976742E-03 7.52745493103446E-03
6.78831562534545E-06 -8.84454012104988E-04 5.52060424867891E-05
-6.78831562534545E-06 -8.84454012104988E-04 5.52060424867891E-05
-2.44333106898465E-05 8.17022651447958E-04 -4.99716214496727E-05
2.44333106898465E-05 8.17022651447958E-04 -4.99716214496727E-05
6.78831562534545E-06 -8.84454012104988E-04 5.52060424867891E-05
-6.78831562534545E-06 -8.84454012104988E-04 5.52060424867891E-05
-2.44333106898465E-05 8.17022651447958E-04 -4.99716214496727E-05
2.44333106898465E-05 8.17022651447958E-04 -4.99716214496727E-05
At the end of Broyden step 9, total energy= -9.30546977392074E+01 Ha.
BROYDEN STEP NUMBER 10
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.055674943189 -9.306E+01 1.932E-05 3.814E+00 4.632E-03
5.732E-03
ETOT 2 -93.056000577875 -3.256E-04 1.495E-05 3.126E-02 9.322E-04
5.705E-03
ETOT 3 -93.056004633307 -4.055E-06 5.985E-06 5.579E-04 7.906E-05
5.694E-03
ETOT 4 -93.056004794203 -1.609E-07 1.779E-05 2.294E-04 2.644E-05
5.691E-03
ETOT 5 -93.056004839837 -4.563E-08 7.056E-06 1.557E-05 1.330E-05
5.695E-03
ETOT 6 -93.056004842448 -2.611E-09 2.070E-05 1.239E-06 4.956E-06
5.697E-03
ETOT 7 -93.056004842506 -5.725E-11 7.640E-06 3.337E-07 3.142E-07
5.697E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 3.142E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.20616250E-05 sigma(3 2)= -2.52341204E-07
sigma(2 2)= 3.77904709E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.71227131E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-3.91388209224377E-20 1.33682336926484E+00 1.15297737198361E+01
-3.91388209224377E-20 5.82135387097314E+00 1.15353360929434E+01
7.21573026976491E+00 1.33682336926484E+00 1.15297737198361E+01
7.21573026976491E+00 5.82135387097314E+00 1.15353360929434E+01
3.60786513488245E+00 6.76575619846486E-03 9.42043663399247E+00
3.60786513488245E+00 7.23073297245000E+00 9.49384183143428E+00
1.08235954046474E+01 6.76575619846485E-03 9.42043663399247E+00
1.08235954046474E+01 7.23073297245000E+00 9.49384183143428E+00
3.60786513488245E+00 3.65108684669009E+00 6.84186753195054E+00
3.60786513488245E+00 1.08029965506055E+01 6.86876547870020E+00
1.08235954046474E+01 3.65108684669009E+00 6.84186753195054E+00
1.08235954046474E+01 1.08029965506055E+01 6.86876547870020E+00
-3.91388209224377E-20 3.61586144184851E+00 4.21367567470652E+00
-3.91388209224377E-20 1.08128276233428E+01 4.24866002211486E+00
7.21573026976491E+00 3.61586144184851E+00 4.21367567470652E+00
7.21573026976491E+00 1.08128276233428E+01 4.24866002211486E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.18065533926405E+00 -7.23472813739039E-03 -1.09395774474530E-01
2.18065533926405E+00 -7.23472813739039E-03 -1.09395774474530E-01
-2.17989285203640E+00 7.22560224351112E+00 -1.10906437435320E-01
2.17989285203640E+00 7.22560224351112E+00 -1.10906437435320E-01
5.03507493050086E+00 -7.23472813739039E-03 -1.09395774474530E-01
9.39638560902896E+00 -7.23472813739039E-03 -1.09395774474530E-01
5.03583741772851E+00 7.22560224351112E+00 -1.10906437435320E-01
9.39562312180131E+00 7.22560224351112E+00 -1.10906437435320E-01
Cartesian forces (hart/bohr); max,rms= 5.69653E-03 1.74548E-03 (free atoms)
2.97844104848558E-22 -3.48968697252217E-03 -2.45421992716949E-03
2.97844104848558E-22 3.71310169993172E-03 -1.35259259672601E-03
2.97844104848558E-22 -3.48968697252217E-03 -2.45421992716949E-03
2.97844104848558E-22 3.71310169993172E-03 -1.35259259672601E-03
2.97844104848558E-22 2.02186711419332E-03 -2.08687032194287E-03
2.97844104848558E-22 -2.26803211463615E-03 -3.12925805219095E-03
2.97844104848558E-22 2.02186711419332E-03 -2.08687032194287E-03
2.97844104848558E-22 -2.26803211463615E-03 -3.12925805219095E-03
2.97844104848558E-22 -1.40392349354673E-03 -5.69652744929719E-03
2.97844104848558E-22 1.34950630505075E-03 1.67236294255922E-03
2.97844104848558E-22 -1.40392349354673E-03 -5.69652744929719E-03
2.97844104848558E-22 1.34950630505075E-03 1.67236294255922E-03
2.97844104848558E-22 -3.64346358175905E-04 -2.88069118112348E-03
2.97844104848558E-22 6.75342168575734E-04 -1.44629689183124E-03
2.97844104848558E-22 -3.64346358175905E-04 -2.88069118112348E-03
2.97844104848558E-22 6.75342168575734E-04 -1.44629689183124E-03
2.97844104848558E-22 1.19575232531106E-03 9.22558497197636E-03
2.97844104848558E-22 -1.40988871102161E-03 7.32543696278336E-03
2.97844104848558E-22 1.19575232531106E-03 9.22558497197636E-03
2.97844104848558E-22 -1.40988871102161E-03 7.32543696278336E-03
1.48108955922457E-05 -7.62341498481215E-04 2.19285967051183E-04
-1.48108955922457E-05 -7.62341498481215E-04 2.19285967051183E-04
1.29978893371951E-05 7.52495516901208E-04 1.92249804429954E-04
-1.29978893371951E-05 7.52495516901208E-04 1.92249804429954E-04
1.48108955922457E-05 -7.62341498481215E-04 2.19285967051183E-04
-1.48108955922457E-05 -7.62341498481215E-04 2.19285967051183E-04
1.29978893371951E-05 7.52495516901208E-04 1.92249804429954E-04
-1.29978893371951E-05 7.52495516901208E-04 1.92249804429954E-04
At the end of Broyden step 10, total energy= -9.30560048425057E+01 Ha.
BROYDEN STEP NUMBER 11
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.056493136036 -9.306E+01 1.197E-05 1.066E+00 2.521E-03
4.806E-03
ETOT 2 -93.056574501626 -8.137E-05 7.811E-06 7.654E-02 7.666E-04
4.848E-03
ETOT 3 -93.056577477836 -2.976E-06 1.177E-05 1.074E-02 1.213E-04
4.845E-03
ETOT 4 -93.056578943083 -1.465E-06 6.459E-06 7.940E-04 8.139E-05
4.867E-03
ETOT 5 -93.056578986484 -4.340E-08 9.699E-06 2.199E-04 1.577E-05
4.869E-03
ETOT 6 -93.056579018724 -3.224E-08 5.227E-06 2.486E-05 1.231E-05
4.868E-03
ETOT 7 -93.056579020979 -2.255E-09 7.733E-06 3.495E-07 4.001E-06
4.868E-03
ETOT 8 -93.056579020992 -1.371E-11 4.077E-06 3.714E-07 3.753E-07
4.868E-03
At SCF step 8, forces are converged :
for the second time, max diff in force= 3.753E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.45082563E-05 sigma(3 2)= -1.89099223E-06
sigma(2 2)= 3.69154903E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.50192630E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
5.94094082585966E-21 1.33505993200815E+00 1.15173498520204E+01
5.94094082585966E-21 5.82025258634813E+00 1.15389377456882E+01
7.21573026976491E+00 1.33505993200815E+00 1.15173498520204E+01
7.21573026976491E+00 5.82025258634813E+00 1.15389377456882E+01
3.60786513488245E+00 2.62009277493755E-02 9.41525508769507E+00
3.60786513488245E+00 7.20542710656731E+00 9.47545147226566E+00
1.08235954046474E+01 2.62009277493755E-02 9.41525508769507E+00
1.08235954046474E+01 7.20542710656731E+00 9.47545147226566E+00
3.60786513488245E+00 3.64739468148879E+00 6.81722887377234E+00
3.60786513488245E+00 1.08162441923176E+01 6.86245353969842E+00
1.08235954046474E+01 3.64739468148879E+00 6.81722887377234E+00
1.08235954046474E+01 1.08162441923176E+01 6.86245353969842E+00
5.94094082585966E-21 3.61333559966815E+00 4.20984912867503E+00
5.94094082585966E-21 1.08144730095841E+01 4.24678596802937E+00
7.21573026976491E+00 3.61333559966815E+00 4.20984912867503E+00
7.21573026976491E+00 1.08144730095841E+01 4.24678596802937E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.18142587697122E+00 -1.07585356127987E-02 -1.08653827245808E-01
2.18142587697121E+00 -1.07585356127987E-02 -1.08653827245808E-01
-2.18067748952402E+00 7.22886095899696E+00 -1.10499164576835E-01
2.18067748952402E+00 7.22886095899696E+00 -1.10499164576835E-01
5.03430439279369E+00 -1.07585356127987E-02 -1.08653827245808E-01
9.39715614673613E+00 -1.07585356127987E-02 -1.08653827245808E-01
5.03505278024088E+00 7.22886095899696E+00 -1.10499164576835E-01
9.39640775928893E+00 7.22886095899696E+00 -1.10499164576835E-01
Cartesian forces (hart/bohr); max,rms= 4.86844E-03 1.68993E-03 (free atoms)
7.09957302888370E-22 -2.67488742732552E-03 -1.47850044345125E-03
7.09957302888370E-22 3.54608858939550E-03 -1.83058931148284E-03
7.09957302888370E-22 -2.67488742732552E-03 -1.47850044345125E-03
7.09957302888370E-22 3.54608858939550E-03 -1.83058931148284E-03
7.09957302888370E-22 -1.27330108867459E-04 -3.08105955011540E-03
7.09957302888370E-22 6.52266632552890E-04 -3.25539881140447E-03
7.09957302888370E-22 -1.27330108867459E-04 -3.08105955011540E-03
7.09957302888370E-22 6.52266632552890E-04 -3.25539881140447E-03
7.09957302888370E-22 -1.56391829489928E-03 -4.86844484343320E-03
7.09957302888370E-22 -8.97588101590326E-05 3.26814805049758E-03
7.09957302888370E-22 -1.56391829489928E-03 -4.86844484343320E-03
7.09957302888370E-22 -8.97588101590326E-05 3.26814805049758E-03
7.09957302888370E-22 -1.18869391076605E-04 -3.93725569424320E-03
7.09957302888370E-22 7.12570387690236E-04 -1.45960429377552E-03
7.09957302888370E-22 -1.18869391076605E-04 -3.93725569424320E-03
7.09957302888370E-22 7.12570387690236E-04 -1.45960429377552E-03
7.09957302888370E-22 7.94781510694743E-04 8.68205501103280E-03
7.09957302888370E-22 -1.19014338781992E-03 7.15090405172450E-03
7.09957302888370E-22 7.94781510694743E-04 8.68205501103280E-03
7.09957302888370E-22 -1.19014338781992E-03 7.15090405172450E-03
8.86433476516561E-05 -6.59330282833173E-04 1.92449223777595E-04
-8.86433476516561E-05 -6.59330282833173E-04 1.92449223777595E-04
1.06758286230466E-04 6.88930432740399E-04 2.12423693547906E-04
-1.06758286230466E-04 6.88930432740399E-04 2.12423693547906E-04
8.86433476516561E-05 -6.59330282833173E-04 1.92449223777595E-04
-8.86433476516561E-05 -6.59330282833173E-04 1.92449223777595E-04
1.06758286230466E-04 6.88930432740399E-04 2.12423693547906E-04
-1.06758286230466E-04 6.88930432740399E-04 2.12423693547906E-04
At the end of Broyden step 11, total energy= -9.30565790209924E+01 Ha.
BROYDEN STEP NUMBER 12
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.056941632594 -9.306E+01 7.934E-06 2.821E+00 2.388E-03
4.599E-03
ETOT 2 -93.057132783132 -1.912E-04 3.492E-06 2.446E-01 1.148E-03
4.888E-03
ETOT 3 -93.057143020028 -1.024E-05 1.599E-06 2.597E-02 2.115E-04
4.840E-03
ETOT 4 -93.057146319305 -3.299E-06 2.295E-06 1.930E-03 9.489E-05
4.846E-03
ETOT 5 -93.057146404972 -8.567E-08 1.190E-06 5.635E-04 1.980E-05
4.850E-03
ETOT 6 -93.057146478148 -7.318E-08 1.680E-06 6.595E-05 1.623E-05
4.851E-03
ETOT 7 -93.057146483335 -5.187E-09 8.544E-07 6.557E-07 5.956E-06
4.853E-03
ETOT 8 -93.057146483367 -3.194E-11 1.222E-06 8.246E-07 2.910E-07
4.853E-03
ETOT 9 -93.057146483437 -6.997E-11 6.178E-07 3.748E-08 3.212E-07
4.853E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 3.212E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.73045131E-05 sigma(3 2)= -3.51146883E-06
sigma(2 2)= 3.72752164E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.16360622E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
2.08420102758446E-20 1.32206298965944E+00 1.15043354651390E+01
2.08420102758446E-20 5.83200641715073E+00 1.15487636988482E+01
7.21573026976491E+00 1.32206298965944E+00 1.15043354651390E+01
7.21573026976491E+00 5.83200641715073E+00 1.15487636988482E+01
3.60786513488245E+00 4.91909428499867E-02 9.40267919969318E+00
3.60786513488245E+00 7.17571875659747E+00 9.44591123762516E+00
1.08235954046474E+01 4.91909428499867E-02 9.40267919969318E+00
1.08235954046474E+01 7.17571875659747E+00 9.44591123762516E+00
3.60786513488245E+00 3.64008298868735E+00 6.77925125053985E+00
3.60786513488245E+00 1.08322678763329E+01 6.85793184989565E+00
1.08235954046474E+01 3.64008298868735E+00 6.77925125053985E+00
1.08235954046474E+01 1.08322678763329E+01 6.85793184989565E+00
2.08420102758446E-20 3.61005851449999E+00 4.19899390586291E+00
2.08420102758446E-20 1.08176222349134E+01 4.24185834120009E+00
7.21573026976491E+00 3.61005851449999E+00 4.19899390586291E+00
7.21573026976491E+00 1.08176222349134E+01 4.24185834120009E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.18323437009840E+00 -1.59034344752189E-02 -1.06099247855359E-01
2.18323437009840E+00 -1.59034344752189E-02 -1.06099247855359E-01
-2.18248491631461E+00 7.23370066682901E+00 -1.08298586089277E-01
2.18248491631461E+00 7.23370066682901E+00 -1.08298586089277E-01
5.03249589966651E+00 -1.59034344752189E-02 -1.06099247855359E-01
9.39896463986331E+00 -1.59034344752189E-02 -1.06099247855359E-01
5.03324535345030E+00 7.23370066682901E+00 -1.08298586089277E-01
9.39821518607951E+00 7.23370066682901E+00 -1.08298586089277E-01
Cartesian forces (hart/bohr); max,rms= 4.85273E-03 1.75522E-03 (free atoms)
2.38275283878846E-21 4.50706502159780E-05 -4.35812790350633E-04
2.38275283878846E-21 1.64947623202692E-03 -2.85378198322111E-03
2.38275283878846E-21 4.50706502159780E-05 -4.35812790350633E-04
2.38275283878846E-21 1.64947623202692E-03 -2.85378198322111E-03
2.38275283878846E-21 -2.39349519557317E-03 -3.81141584577510E-03
2.38275283878846E-21 3.50949997414303E-03 -2.78548898892167E-03
2.38275283878846E-21 -2.39349519557317E-03 -3.81141584577510E-03
2.38275283878846E-21 3.50949997414303E-03 -2.78548898892167E-03
2.38275283878846E-21 -1.49924872712656E-03 -3.38767664218735E-03
2.38275283878846E-21 -1.76702933291000E-03 4.06035422097495E-03
2.38275283878846E-21 -1.49924872712656E-03 -3.38767664218735E-03
2.38275283878846E-21 -1.76702933291000E-03 4.06035422097495E-03
2.38275283878846E-21 2.06617906801821E-04 -4.85273181795665E-03
2.38275283878846E-21 6.18071134396400E-04 -8.55984796462923E-04
2.38275283878846E-21 2.06617906801821E-04 -4.85273181795665E-03
2.38275283878846E-21 6.18071134396400E-04 -8.55984796462923E-04
2.38275283878846E-21 1.49911840998423E-04 7.73739800127203E-03
2.38275283878846E-21 -6.67068733526828E-04 6.77329698045299E-03
2.38275283878846E-21 1.49911840998423E-04 7.73739800127203E-03
2.38275283878846E-21 -6.67068733526828E-04 6.77329698045299E-03
1.89986972169227E-04 -5.22392594854996E-04 6.59704993232561E-05
-1.89986972169227E-04 -5.22392594854996E-04 6.59704993232561E-05
2.27876186582272E-04 5.96489720131990E-04 1.39951331764477E-04
-2.27876186582272E-04 5.96489720131990E-04 1.39951331764477E-04
1.89986972169227E-04 -5.22392594854996E-04 6.59704993232561E-05
-1.89986972169227E-04 -5.22392594854996E-04 6.59704993232561E-05
2.27876186582272E-04 5.96489720131990E-04 1.39951331764477E-04
-2.27876186582272E-04 5.96489720131990E-04 1.39951331764477E-04
At the end of Broyden step 12, total energy= -9.30571464834372E+01 Ha.
BROYDEN STEP NUMBER 13
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.057409912389 -9.306E+01 1.378E-06 1.080E+00 1.052E-03
4.600E-03
ETOT 2 -93.057477665411 -6.775E-05 3.902E-07 9.742E-02 7.017E-04
4.764E-03
ETOT 3 -93.057482123070 -4.458E-06 2.721E-07 8.345E-03 1.399E-04
4.735E-03
ETOT 4 -93.057483006294 -8.832E-07 2.643E-07 6.291E-04 5.943E-05
4.735E-03
ETOT 5 -93.057483027257 -2.096E-08 2.038E-07 2.227E-04 7.535E-06
4.737E-03
ETOT 6 -93.057483050467 -2.321E-08 1.936E-07 2.519E-05 6.105E-06
4.736E-03
ETOT 7 -93.057483052223 -1.756E-09 1.517E-07 1.754E-07 3.380E-06
4.736E-03
ETOT 8 -93.057483052239 -1.623E-11 1.462E-07 2.129E-07 6.295E-08
4.736E-03
At SCF step 8, forces are converged :
for the second time, max diff in force= 6.295E-08 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.80387219E-05 sigma(3 2)= -3.79028157E-06
sigma(2 2)= 3.67000653E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.94358014E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
7.57505648477583E-20 1.31624052575250E+00 1.14964196647011E+01
7.57505648477583E-20 5.83938135422667E+00 1.15487607593909E+01
7.21573026976491E+00 1.31624052575250E+00 1.14964196647011E+01
7.21573026976491E+00 5.83938135422667E+00 1.15487607593909E+01
3.60786513488245E+00 5.81934003375975E-02 9.39178208295934E+00
3.60786513488245E+00 7.16448739459397E+00 9.42815286319088E+00
1.08235954046474E+01 5.81934003375975E-02 9.39178208295934E+00
1.08235954046474E+01 7.16448739459397E+00 9.42815286319088E+00
3.60786513488245E+00 3.63442333674635E+00 6.75534710831587E+00
3.60786513488245E+00 1.08383903334254E+01 6.86077954459764E+00
1.08235954046474E+01 3.63442333674635E+00 6.75534710831587E+00
1.08235954046474E+01 1.08383903334254E+01 6.86077954459764E+00
7.57505648477583E-20 3.60862664115255E+00 4.18713815369659E+00
7.57505648477583E-20 1.08200507263064E+01 4.23816211345750E+00
7.21573026976491E+00 3.60862664115255E+00 4.18713815369659E+00
7.21573026976491E+00 1.08200507263064E+01 4.23816211345750E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.18378692869868E+00 -1.92457674045074E-02 -1.04822204501916E-01
2.18378692869868E+00 -1.92457674045074E-02 -1.04822204501916E-01
-2.18299865450696E+00 7.23698305472031E+00 -1.07117485002090E-01
2.18299865450696E+00 7.23698305472031E+00 -1.07117485002090E-01
5.03194334106623E+00 -1.92457674045074E-02 -1.04822204501916E-01
9.39951719846360E+00 -1.92457674045074E-02 -1.04822204501916E-01
5.03273161525795E+00 7.23698305472031E+00 -1.07117485002090E-01
9.39872892427187E+00 7.23698305472031E+00 -1.07117485002090E-01
Cartesian forces (hart/bohr); max,rms= 4.73584E-03 1.70015E-03 (free atoms)
-7.48243948383682E-22 1.29869734159844E-03 -1.68912270649707E-04
-7.48243948383682E-22 6.71950255489810E-04 -3.34911546748559E-03
-7.48243948383682E-22 1.29869734159844E-03 -1.68912270649707E-04
-7.48243948383682E-22 6.71950255489810E-04 -3.34911546748559E-03
-7.48243948383682E-22 -2.88894813043103E-03 -3.61565990484336E-03
-7.48243948383682E-22 4.00577592424340E-03 -2.34574923226845E-03
-7.48243948383682E-22 -2.88894813043103E-03 -3.61565990484336E-03
-7.48243948383682E-22 4.00577592424340E-03 -2.34574923226845E-03
-7.48243948383682E-22 -1.16078930573780E-03 -2.45431626940187E-03
-7.48243948383682E-22 -2.41648640420796E-03 3.24355635142602E-03
-7.48243948383682E-22 -1.16078930573780E-03 -2.45431626940187E-03
-7.48243948383682E-22 -2.41648640420796E-03 3.24355635142602E-03
-7.48243948383682E-22 3.36531447124404E-04 -4.73584273122062E-03
-7.48243948383682E-22 4.29485322945350E-04 1.09944628457207E-06
-7.48243948383682E-22 3.36531447124404E-04 -4.73584273122062E-03
-7.48243948383682E-22 4.29485322945350E-04 1.09944628457207E-06
-7.48243948383682E-22 -3.01595508269764E-04 7.01028547128377E-03
-7.48243948383682E-22 -1.39095827157119E-04 6.38420103700415E-03
-7.48243948383682E-22 -3.01595508269764E-04 7.01028547128377E-03
-7.48243948383682E-22 -1.39095827157119E-04 6.38420103700415E-03
1.92888004668318E-04 -4.71455884556900E-04 -3.88796197568604E-05
-1.92888004668318E-04 -4.71455884556900E-04 -3.88796197568604E-05
2.33247901241763E-04 5.53693326758035E-04 5.41064046924063E-05
-2.33247901241763E-04 5.53693326758035E-04 5.41064046924063E-05
1.92888004668318E-04 -4.71455884556900E-04 -3.88796197568604E-05
-1.92888004668318E-04 -4.71455884556900E-04 -3.88796197568604E-05
2.33247901241763E-04 5.53693326758035E-04 5.41064046924063E-05
-2.33247901241763E-04 5.53693326758035E-04 5.41064046924063E-05
At the end of Broyden step 13, total energy= -9.30574830522389E+01 Ha.
BROYDEN STEP NUMBER 14
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.057925985014 -9.306E+01 1.118E-06 3.838E+00 3.128E-03
4.018E-03
ETOT 2 -93.058165493756 -2.395E-04 4.401E-07 3.124E-01 1.523E-03
3.913E-03
ETOT 3 -93.058179214598 -1.372E-05 2.837E-07 2.818E-02 2.879E-04
3.931E-03
ETOT 4 -93.058182607766 -3.393E-06 6.938E-08 2.155E-03 1.452E-04
3.896E-03
ETOT 5 -93.058182693138 -8.537E-08 1.007E-07 6.889E-04 2.124E-05
3.895E-03
ETOT 6 -93.058182768461 -7.532E-08 2.740E-08 8.505E-05 8.086E-06
3.892E-03
ETOT 7 -93.058182774653 -6.191E-09 4.068E-08 6.639E-07 7.524E-06
3.891E-03
ETOT 8 -93.058182774683 -3.046E-11 1.283E-08 8.608E-07 1.740E-07
3.891E-03
ETOT 9 -93.058182774760 -7.684E-11 1.706E-08 3.843E-08 2.062E-07
3.891E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 2.062E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.84191563E-05 sigma(3 2)= -3.40598027E-06
sigma(2 2)= 3.30984966E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.43719376E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-1.40346033241287E-19 1.31285424228180E+00 1.14759121611053E+01
-1.40346033241287E-19 5.84968706355026E+00 1.15332975941852E+01
7.21573026976491E+00 1.31285424228180E+00 1.14759121611053E+01
7.21573026976491E+00 5.84968706355026E+00 1.15332975941852E+01
3.60786513488245E+00 7.09181897993452E-02 9.36400267175813E+00
3.60786513488245E+00 7.14945164532776E+00 9.39084818750250E+00
1.08235954046474E+01 7.09181897993452E-02 9.36400267175813E+00
1.08235954046474E+01 7.14945164532776E+00 9.39084818750250E+00
3.60786513488245E+00 3.62086178155055E+00 6.70211750477769E+00
3.60786513488245E+00 1.08457312506673E+01 6.87448126151414E+00
1.08235954046474E+01 3.62086178155055E+00 6.70211750477769E+00
1.08235954046474E+01 1.08457312506673E+01 6.87448126151414E+00
-1.40346033241287E-19 3.60645901830754E+00 4.15298744615534E+00
-1.40346033241287E-19 1.08258578211899E+01 4.23090447409002E+00
7.21573026976491E+00 3.60645901830754E+00 4.15298744615534E+00
7.21573026976491E+00 1.08258578211899E+01 4.23090447409002E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.18357965891753E+00 -2.71667272371704E-02 -1.03429652827084E-01
2.18357965891753E+00 -2.71667272371704E-02 -1.03429652827084E-01
-2.18264446881260E+00 7.24498136808750E+00 -1.05748554229344E-01
2.18264446881260E+00 7.24498136808750E+00 -1.05748554229344E-01
5.03215061084737E+00 -2.71667272371704E-02 -1.03429652827084E-01
9.39930992868243E+00 -2.71667272371704E-02 -1.03429652827084E-01
5.03308580095231E+00 7.24498136808750E+00 -1.05748554229344E-01
9.39837473857751E+00 7.24498136808750E+00 -1.05748554229344E-01
Cartesian forces (hart/bohr); max,rms= 3.89053E-03 1.47777E-03 (free atoms)
-2.68479193102926E-22 2.63292214209629E-03 -9.47080412200200E-05
-2.68479193102926E-22 -4.61835640355847E-04 -3.89053031813477E-03
-2.68479193102926E-22 2.63292214209629E-03 -9.47080412200200E-05
-2.68479193102926E-22 -4.61835640355847E-04 -3.89053031813477E-03
-2.68479193102926E-22 -2.73366420200658E-03 -2.38304162675911E-03
-2.68479193102926E-22 3.44315446041736E-03 -1.50531596102244E-03
-2.68479193102926E-22 -2.73366420200658E-03 -2.38304162675911E-03
-2.68479193102926E-22 3.44315446041736E-03 -1.50531596102244E-03
-2.68479193102926E-22 -4.55899746458273E-05 -4.99235554217117E-04
-2.68479193102926E-22 -3.25549637297114E-03 -9.14171202953940E-05
-2.68479193102926E-22 -4.55899746458273E-05 -4.99235554217117E-04
-2.68479193102926E-22 -3.25549637297114E-03 -9.14171202953940E-05
-2.68479193102926E-22 5.07990800284372E-04 -3.40638452413408E-03
-2.68479193102926E-22 -1.66496952857435E-04 2.28495279490069E-03
-2.68479193102926E-22 5.07990800284372E-04 -3.40638452413408E-03
-2.68479193102926E-22 -1.66496952857435E-04 2.28495279490069E-03
-2.68479193102926E-22 -1.45966425313482E-03 5.18002593461774E-03
-2.68479193102926E-22 1.40313578032236E-03 5.25809971096790E-03
-2.68479193102926E-22 -1.45966425313482E-03 5.18002593461774E-03
-2.68479193102926E-22 1.40313578032236E-03 5.25809971096790E-03
9.38448716618402E-05 -4.23460460356698E-04 -2.69565419198700E-04
-9.38448716618402E-05 -4.23460460356698E-04 -2.69565419198700E-04
1.24991131074616E-04 4.91232566782331E-04 -1.56657228152997E-04
-1.24991131074616E-04 4.91232566782331E-04 -1.56657228152997E-04
9.38448716618402E-05 -4.23460460356698E-04 -2.69565419198700E-04
-9.38448716618402E-05 -4.23460460356698E-04 -2.69565419198700E-04
1.24991131074616E-04 4.91232566782331E-04 -1.56657228152997E-04
-1.24991131074616E-04 4.91232566782331E-04 -1.56657228152997E-04
At the end of Broyden step 14, total energy= -9.30581827747598E+01 Ha.
BROYDEN STEP NUMBER 15
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.058557051998 -9.306E+01 9.361E-07 1.454E+00 2.945E-03
3.627E-03
ETOT 2 -93.058655649735 -9.860E-05 3.092E-07 1.131E-01 1.089E-03
3.751E-03
ETOT 3 -93.058659471028 -3.821E-06 2.239E-07 1.658E-02 1.764E-04
3.733E-03
ETOT 4 -93.058661629209 -2.158E-06 6.773E-08 1.670E-03 8.629E-05
3.732E-03
ETOT 5 -93.058661713574 -8.436E-08 1.043E-07 1.498E-04 2.291E-05
3.735E-03
ETOT 6 -93.058661744914 -3.134E-08 3.062E-08 2.343E-05 1.001E-05
3.730E-03
ETOT 7 -93.058661747372 -2.458E-09 4.665E-08 3.960E-07 5.554E-06
3.729E-03
ETOT 8 -93.058661747405 -3.261E-11 1.345E-08 2.442E-07 3.353E-07
3.729E-03
ETOT 9 -93.058661747433 -2.790E-11 2.095E-08 7.227E-09 1.512E-07
3.729E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 1.512E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.78915139E-05 sigma(3 2)= -2.28599277E-06
sigma(2 2)= 2.81936786E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.05698097E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
4.05257675860786E-21 1.32126813297435E+00 1.14574308608971E+01
4.05257675860786E-21 5.84947916827213E+00 1.15058233892035E+01
7.21573026976491E+00 1.32126813297435E+00 1.14574308608971E+01
7.21573026976491E+00 5.84947916827213E+00 1.15058233892035E+01
3.60786513488245E+00 7.37974349241488E-02 9.34197788317587E+00
3.60786513488245E+00 7.14704203363937E+00 9.36655556914761E+00
1.08235954046474E+01 7.37974349241488E-02 9.34197788317587E+00
1.08235954046474E+01 7.14704203363937E+00 9.36655556914761E+00
3.60786513488245E+00 3.61131849909887E+00 6.66520770850876E+00
3.60786513488245E+00 1.08444361054628E+01 6.88821322866211E+00
1.08235954046474E+01 3.61131849909887E+00 6.66520770850876E+00
1.08235954046474E+01 1.08444361054628E+01 6.88821322866211E+00
4.05257675860789E-21 3.60598198539097E+00 4.12240266184335E+00
4.05257675860790E-21 1.08298213798239E+01 4.22889316527000E+00
7.21573026976491E+00 3.60598198539097E+00 4.12240266184335E+00
7.21573026976491E+00 1.08298213798239E+01 4.22889316527000E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.18203510732221E+00 -3.34084992594377E-02 -1.04240379506220E-01
2.18203510732221E+00 -3.34084992594377E-02 -1.04240379506220E-01
-2.18094459818357E+00 7.25145884434989E+00 -1.06385901010085E-01
2.18094459818357E+00 7.25145884434989E+00 -1.06385901010085E-01
5.03369516244270E+00 -3.34084992594377E-02 -1.04240379506220E-01
9.39776537708712E+00 -3.34084992594377E-02 -1.04240379506220E-01
5.03478567158134E+00 7.25145884434989E+00 -1.06385901010085E-01
9.39667486794848E+00 7.25145884434989E+00 -1.06385901010085E-01
Cartesian forces (hart/bohr); max,rms= 3.72912E-03 1.34865E-03 (free atoms)
-3.31581256974828E-22 2.06202468582706E-03 -4.51431981806693E-04
-3.31581256974828E-22 -1.41200670016615E-04 -3.58863582013673E-03
-3.31581256974828E-22 2.06202468582706E-03 -4.51431981806693E-04
-3.31581256974828E-22 -1.41200670016615E-04 -3.58863582013673E-03
-3.31581256974828E-22 -1.67684966166726E-03 -1.01793598039795E-03
-3.31581256974828E-22 1.73365134930908E-03 -1.14029828470997E-03
-3.31581256974828E-22 -1.67684966166726E-03 -1.01793598039795E-03
-3.31581256974828E-22 1.73365134930908E-03 -1.14029828470997E-03
-3.31581256974828E-22 9.13980053536769E-04 6.33973454251051E-04
-3.31581256974828E-22 -3.12004567244691E-03 -3.26541184267237E-03
-3.31581256974828E-22 9.13980053536769E-04 6.33973454251051E-04
-3.31581256974828E-22 -3.12004567244691E-03 -3.26541184267237E-03
-3.31581256974828E-22 4.92462326271865E-04 -1.53032775403478E-03
-3.31581256974828E-22 -6.97040613361137E-04 3.72912408917536E-03
-3.31581256974828E-22 4.92462326271865E-04 -1.53032775403478E-03
-3.31581256974828E-22 -6.97040613361137E-04 3.72912408917536E-03
-3.31581256974828E-22 -2.49271144854046E-03 3.75661502623439E-03
-3.31581256974828E-22 2.87024319137990E-03 4.22920442111268E-03
-3.31581256974828E-22 -2.49271144854046E-03 3.75661502623439E-03
-3.31581256974828E-22 2.87024319137990E-03 4.22920442111268E-03
-5.27383650121048E-05 -4.55037303288458E-04 -3.90582010728221E-04
5.27383650121048E-05 -4.55037303288458E-04 -3.90582010728221E-04
-4.29099738007802E-05 4.82780533142318E-04 -2.86855652779272E-04
4.29099738007802E-05 4.82780533142318E-04 -2.86855652779272E-04
-5.27383650121048E-05 -4.55037303288458E-04 -3.90582010728221E-04
5.27383650121048E-05 -4.55037303288458E-04 -3.90582010728221E-04
-4.29099738007802E-05 4.82780533142318E-04 -2.86855652779272E-04
4.29099738007802E-05 4.82780533142318E-04 -2.86855652779272E-04
At the end of Broyden step 15, total energy= -9.30586617474326E+01 Ha.
BROYDEN STEP NUMBER 16
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.058921345749 -9.306E+01 1.085E-06 7.767E-01 1.806E-03
4.973E-03
ETOT 2 -93.058983058638 -6.171E-05 1.860E-07 2.900E-02 7.183E-04
5.116E-03
ETOT 3 -93.058984583080 -1.524E-06 1.150E-07 1.717E-03 4.782E-05
5.129E-03
ETOT 4 -93.058984664973 -8.189E-08 7.206E-08 1.014E-04 1.932E-05
5.131E-03
ETOT 5 -93.058984687760 -2.279E-08 5.120E-08 1.210E-05 6.839E-06
5.135E-03
ETOT 6 -93.058984689390 -1.631E-09 3.370E-08 4.332E-07 2.457E-06
5.136E-03
ETOT 7 -93.058984689419 -2.875E-11 2.546E-08 1.294E-07 2.149E-07
5.136E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 2.149E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.73225337E-05 sigma(3 2)= -9.46086335E-07
sigma(2 2)= 2.34174116E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.79280239E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
4.18332683461396E-20 1.33616972216589E+00 1.14418264863937E+01
4.18332683461396E-20 5.84269407985268E+00 1.14738782872817E+01
7.21573026976491E+00 1.33616972216589E+00 1.14418264863937E+01
7.21573026976491E+00 5.84269407985268E+00 1.14738782872817E+01
3.60786513488245E+00 7.10766938628062E-02 9.32725327621392E+00
3.60786513488245E+00 7.15120830152110E+00 9.35277014434462E+00
1.08235954046474E+01 7.10766938628062E-02 9.32725327621392E+00
1.08235954046474E+01 7.15120830152110E+00 9.35277014434462E+00
3.60786513488245E+00 3.60672604972499E+00 6.64414882449828E+00
3.60786513488245E+00 1.08373991990814E+01 6.89592337754594E+00
1.08235954046474E+01 3.60672604972499E+00 6.64414882449828E+00
1.08235954046474E+01 1.08373991990814E+01 6.89592337754594E+00
4.18332683461396E-20 3.60669792056301E+00 4.09952437784979E+00
4.18332683461396E-20 1.08313677805902E+01 4.23297077147820E+00
7.21573026976491E+00 3.60669792056301E+00 4.09952437784979E+00
7.21573026976491E+00 1.08313677805902E+01 4.23297077147820E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.18003328858453E+00 -3.80503918218421E-02 -1.06583298415904E-01
2.18003328858453E+00 -3.80503918218421E-02 -1.06583298415904E-01
-2.17881779500961E+00 7.25636430740685E+00 -1.08439385937888E-01
2.17881779500961E+00 7.25636430740685E+00 -1.08439385937888E-01
5.03569698118038E+00 -3.80503918218421E-02 -1.06583298415904E-01
9.39576355834943E+00 -3.80503918218421E-02 -1.06583298415904E-01
5.03691247475529E+00 7.25636430740685E+00 -1.08439385937888E-01
9.39454806477452E+00 7.25636430740685E+00 -1.08439385937888E-01
Cartesian forces (hart/bohr); max,rms= 5.13614E-03 1.32186E-03 (free atoms)
4.95363018260327E-22 3.51595265633810E-04 -9.15862451097815E-04
4.95363018260327E-22 1.06531529066585E-03 -2.76969733552445E-03
4.95363018260327E-22 3.51595265633810E-04 -9.15862451097815E-04
4.95363018260327E-22 1.06531529066585E-03 -2.76969733552445E-03
4.95363018260327E-22 -5.39510535196170E-04 -6.18270378257936E-05
4.95363018260327E-22 -9.42838332328108E-05 -1.09161681070816E-03
4.95363018260327E-22 -5.39510535196170E-04 -6.18270378257936E-05
4.95363018260327E-22 -9.42838332328108E-05 -1.09161681070816E-03
4.95363018260327E-22 1.43379149594782E-03 9.85104131365724E-04
4.95363018260327E-22 -2.21369421077311E-03 -5.13614026356862E-03
4.95363018260327E-22 1.43379149594782E-03 9.85104131365724E-04
4.95363018260327E-22 -2.21369421077311E-03 -5.13614026356862E-03
4.95363018260327E-22 3.30967829454649E-04 2.54867921851146E-04
4.95363018260327E-22 -1.01226047156056E-03 3.80055932541743E-03
4.95363018260327E-22 3.30967829454649E-04 2.54867921851146E-04
4.95363018260327E-22 -1.01226047156056E-03 3.80055932541743E-03
4.95363018260327E-22 -3.37118375268924E-03 2.88606968822989E-03
4.95363018260327E-22 4.08645870324469E-03 3.43178052105908E-03
4.95363018260327E-22 -3.37118375268924E-03 2.88606968822989E-03
4.95363018260327E-22 4.08645870324469E-03 3.43178052105908E-03
-1.67143252709454E-04 -5.29008770018337E-04 -3.83066974520680E-04
1.67143252709454E-04 -5.29008770018337E-04 -3.83066974520680E-04
-1.85246498743088E-04 5.10410879270879E-04 -3.08551870078539E-04
1.85246498743088E-04 5.10410879270879E-04 -3.08551870078539E-04
-1.67143252709454E-04 -5.29008770018337E-04 -3.83066974520680E-04
1.67143252709454E-04 -5.29008770018337E-04 -3.83066974520680E-04
-1.85246498743088E-04 5.10410879270879E-04 -3.08551870078539E-04
1.85246498743088E-04 5.10410879270879E-04 -3.08551870078539E-04
At the end of Broyden step 16, total energy= -9.30589846894189E+01 Ha.
BROYDEN STEP NUMBER 17
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.059154027498 -9.306E+01 4.654E-07 4.551E-01 1.183E-03
5.067E-03
ETOT 2 -93.059190452650 -3.643E-05 6.343E-08 8.784E-03 4.416E-04
5.102E-03
ETOT 3 -93.059191096086 -6.434E-07 3.060E-08 2.418E-04 2.973E-05
5.100E-03
ETOT 4 -93.059191115571 -1.948E-08 2.359E-08 4.427E-05 1.003E-05
5.101E-03
ETOT 5 -93.059191125559 -9.988E-09 1.414E-08 1.665E-06 4.206E-06
5.101E-03
ETOT 6 -93.059191126050 -4.910E-10 1.117E-08 2.414E-08 1.703E-06
5.102E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.703E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.74944958E-05 sigma(3 2)= -3.31767983E-08
sigma(2 2)= 2.08764829E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.62746967E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
4.47983275520203E-20 1.34758152232279E+00 1.14312962681787E+01
4.47983275520203E-20 5.83763781255199E+00 1.14494466483563E+01
7.21573026976491E+00 1.34758152232279E+00 1.14312962681787E+01
7.21573026976491E+00 5.83763781255199E+00 1.14494466483563E+01
3.60786513488245E+00 6.76937692042710E-02 9.31984164872371E+00
3.60786513488245E+00 7.15493607345414E+00 9.34561303074978E+00
1.08235954046474E+01 6.76937692042710E-02 9.31984164872371E+00
1.08235954046474E+01 7.15493607345414E+00 9.34561303074978E+00
3.60786513488245E+00 3.60651428287485E+00 6.63562612880815E+00
3.60786513488245E+00 1.08296777822007E+01 6.89413971231873E+00
1.08235954046474E+01 3.60651428287485E+00 6.63562612880815E+00
1.08235954046474E+01 1.08296777822007E+01 6.89413971231873E+00
4.47983275520203E-20 3.60771183562852E+00 4.08754667601169E+00
4.47983275520203E-20 1.08307028193160E+01 4.24058292089316E+00
7.21573026976491E+00 3.60771183562852E+00 4.08754667601169E+00
7.21573026976491E+00 1.08307028193160E+01 4.24058292089316E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17876792905926E+00 -4.11790527784613E-02 -1.08888727268115E-01
2.17876792905926E+00 -4.11790527784613E-02 -1.08888727268115E-01
-2.17750721284257E+00 7.25963796720214E+00 -1.10469941147463E-01
2.17750721284257E+00 7.25963796720214E+00 -1.10469941147463E-01
5.03696234070565E+00 -4.11790527784613E-02 -1.08888727268115E-01
9.39449819882417E+00 -4.11790527784613E-02 -1.08888727268115E-01
5.03822305692234E+00 7.25963796720214E+00 -1.10469941147463E-01
9.39323748260747E+00 7.25963796720214E+00 -1.10469941147463E-01
Cartesian forces (hart/bohr); max,rms= 5.10155E-03 1.22641E-03 (free atoms)
-8.17727119838136E-23 -1.01850654806309E-03 -1.16954502327571E-03
-8.17727119838136E-23 1.95336596540329E-03 -1.97113196207625E-03
-8.17727119838136E-23 -1.01850654806309E-03 -1.16954502327571E-03
-8.17727119838136E-23 1.95336596540329E-03 -1.97113196207625E-03
-8.17727119838136E-23 -4.27111281481773E-05 1.56114699863752E-04
-8.17727119838136E-23 -9.66078759241218E-04 -1.19431801520866E-03
-8.17727119838136E-23 -4.27111281481773E-05 1.56114699863752E-04
-8.17727119838136E-23 -9.66078759241218E-04 -1.19431801520866E-03
-8.17727119838136E-23 1.41218110899115E-03 8.81719639075848E-04
-8.17727119838136E-23 -1.18322766437720E-03 -5.10154760460515E-03
-8.17727119838136E-23 1.41218110899115E-03 8.81719639075848E-04
-8.17727119838136E-23 -1.18322766437720E-03 -5.10154760460515E-03
-8.17727119838136E-23 1.49181699635501E-04 1.28204309404250E-03
-8.17727119838136E-23 -1.03474579304939E-03 2.64114560769382E-03
-8.17727119838136E-23 1.49181699635501E-04 1.28204309404250E-03
-8.17727119838136E-23 -1.03474579304939E-03 2.64114560769382E-03
-8.17727119838136E-23 -4.01178775574457E-03 2.57386011695153E-03
-8.17727119838136E-23 4.83912740966233E-03 2.97832276457804E-03
-8.17727119838136E-23 -4.01178775574457E-03 2.57386011695153E-03
-8.17727119838136E-23 4.83912740966233E-03 2.97832276457804E-03
-1.85710096310891E-04 -5.89744476013604E-04 -2.91073550485097E-04
1.85710096310891E-04 -5.89744476013604E-04 -2.91073550485097E-04
-2.26405928404347E-04 5.41345208479297E-04 -2.47258108034757E-04
2.26405928404347E-04 5.41345208479297E-04 -2.47258108034757E-04
-1.85710096310891E-04 -5.89744476013604E-04 -2.91073550485097E-04
1.85710096310891E-04 -5.89744476013604E-04 -2.91073550485097E-04
-2.26405928404347E-04 5.41345208479297E-04 -2.47258108034757E-04
2.26405928404347E-04 5.41345208479297E-04 -2.47258108034757E-04
At the end of Broyden step 17, total energy= -9.30591911260498E+01 Ha.
BROYDEN STEP NUMBER 18
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.059372818612 -9.306E+01 4.298E-07 4.553E-01 2.246E-03
3.717E-03
ETOT 2 -93.059412309628 -3.949E-05 3.040E-08 1.378E-02 6.200E-04
3.696E-03
ETOT 3 -93.059413305499 -9.959E-07 1.932E-08 5.770E-04 4.133E-05
3.678E-03
ETOT 4 -93.059413343030 -3.753E-08 6.717E-09 5.197E-05 1.668E-05
3.678E-03
ETOT 5 -93.059413353681 -1.065E-08 2.946E-09 5.258E-06 4.732E-06
3.676E-03
ETOT 6 -93.059413354396 -7.146E-10 2.609E-09 2.160E-07 1.989E-06
3.676E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.989E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.86851840E-05 sigma(3 2)= 7.06284242E-07
sigma(2 2)= 1.96229425E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.40847122E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-6.35713159754077E-20 1.35633737099051E+00 1.14192158141981E+01
-6.35713159754077E-20 5.83695928202419E+00 1.14232428367553E+01
7.21573026976491E+00 1.35633737099051E+00 1.14192158141981E+01
7.21573026976491E+00 5.83695928202419E+00 1.14232428367553E+01
3.60786513488245E+00 6.46280135727624E-02 9.31188081716989E+00
3.60786513488245E+00 7.15648622573188E+00 9.33526114059028E+00
1.08235954046474E+01 6.46280135727624E-02 9.31188081716989E+00
1.08235954046474E+01 7.15648622573188E+00 9.33526114059028E+00
3.60786513488245E+00 3.60825537502198E+00 6.62732615421241E+00
3.60786513488245E+00 1.08204146589243E+01 6.88381322371313E+00
1.08235954046474E+01 3.60825537502198E+00 6.62732615421241E+00
1.08235954046474E+01 1.08204146589243E+01 6.88381322371313E+00
-6.35713159754077E-20 3.60888604726282E+00 4.07711925807917E+00
-6.35713159754077E-20 1.08284775233796E+01 4.25218399269528E+00
7.21573026976491E+00 3.60888604726282E+00 4.07711925807917E+00
7.21573026976491E+00 1.08284775233796E+01 4.25218399269528E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17799885581595E+00 -4.54114791498923E-02 -1.11377501736271E-01
2.17799885581595E+00 -4.54114791498923E-02 -1.11377501736271E-01
-2.17675999888402E+00 7.26392707346621E+00 -1.12615309772519E-01
2.17675999888402E+00 7.26392707346621E+00 -1.12615309772519E-01
5.03773141394896E+00 -4.54114791498923E-02 -1.11377501736271E-01
9.39372912558085E+00 -4.54114791498923E-02 -1.11377501736271E-01
5.03897027088089E+00 7.26392707346621E+00 -1.12615309772519E-01
9.39249026864892E+00 7.26392707346621E+00 -1.12615309772519E-01
Cartesian forces (hart/bohr); max,rms= 3.67606E-03 9.95253E-04 (free atoms)
1.31498083664144E-21 -1.84238260488724E-03 -1.27455961120787E-03
1.31498083664144E-21 2.20567480085804E-03 -1.06580389330052E-03
1.31498083664144E-21 -1.84238260488724E-03 -1.27455961120787E-03
1.31498083664144E-21 2.20567480085804E-03 -1.06580389330052E-03
1.31498083664144E-21 9.75283618826619E-06 -5.76577355419005E-05
1.31498083664144E-21 -1.15200409245364E-03 -1.32247159454142E-03
1.31498083664144E-21 9.75283618826619E-06 -5.76577355419005E-05
1.31498083664144E-21 -1.15200409245364E-03 -1.32247159454142E-03
1.31498083664144E-21 1.00225323101744E-03 6.86354929221375E-04
1.31498083664144E-21 4.29627585352060E-05 -3.67605763278152E-03
1.31498083664144E-21 1.00225323101744E-03 6.86354929221375E-04
1.31498083664144E-21 4.29627585352060E-05 -3.67605763278152E-03
1.31498083664144E-21 -5.74073851418070E-05 2.03007545173802E-03
1.31498083664144E-21 -8.52808546725228E-04 3.01666024963998E-04
1.31498083664144E-21 -5.74073851418070E-05 2.03007545173802E-03
1.31498083664144E-21 -8.52808546725228E-04 3.01666024963998E-04
1.31498083664144E-21 -4.81661740386277E-03 2.38196007375746E-03
1.31498083664144E-21 5.60223153895924E-03 2.51415422094746E-03
1.31498083664144E-21 -4.81661740386277E-03 2.38196007375746E-03
1.31498083664144E-21 5.60223153895924E-03 2.51415422094746E-03
-1.21717136860747E-04 -6.38745307624978E-04 -1.33381722340036E-04
1.21717136860747E-04 -6.38745307624978E-04 -1.33381722340036E-04
-1.84881255469741E-04 5.67917741381220E-04 -1.25448394287503E-04
1.84881255469741E-04 5.67917741381220E-04 -1.25448394287503E-04
-1.21717136860747E-04 -6.38745307624978E-04 -1.33381722340036E-04
1.21717136860747E-04 -6.38745307624978E-04 -1.33381722340036E-04
-1.84881255469742E-04 5.67917741381220E-04 -1.25448394287503E-04
1.84881255469741E-04 5.67917741381220E-04 -1.25448394287503E-04
At the end of Broyden step 18, total energy= -9.30594133543960E+01 Ha.
BROYDEN STEP NUMBER 19
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.059534880183 -9.306E+01 3.625E-07 4.737E-01 2.317E-03
2.185E-03
ETOT 2 -93.059578275447 -4.340E-05 2.648E-08 2.044E-02 7.310E-04
2.103E-03
ETOT 3 -93.059579016489 -7.410E-07 9.654E-09 5.204E-03 8.358E-05
2.111E-03
ETOT 4 -93.059579782460 -7.660E-07 8.641E-09 2.439E-04 4.432E-05
2.139E-03
ETOT 5 -93.059579805229 -2.277E-08 5.485E-09 1.028E-04 1.744E-05
2.141E-03
ETOT 6 -93.059579815344 -1.012E-08 2.113E-09 1.296E-05 6.436E-06
2.145E-03
ETOT 7 -93.059579816348 -1.004E-09 2.870E-09 1.959E-07 3.088E-06
2.145E-03
ETOT 8 -93.059579816347 8.589E-13 1.766E-09 1.726E-07 2.513E-07
2.145E-03
At SCF step 8, forces are converged :
for the second time, max diff in force= 2.513E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.05589866E-05 sigma(3 2)= 8.44320462E-07
sigma(2 2)= 2.00900582E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.16807775E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
5.36317911734549E-20 1.35768677598941E+00 1.14084097652644E+01
5.36317911734549E-20 5.84284729230243E+00 1.14048455061971E+01
7.21573026976491E+00 1.35768677598941E+00 1.14084097652644E+01
7.21573026976491E+00 5.84284729230243E+00 1.14048455061971E+01
3.60786513488245E+00 6.38731560968600E-02 9.30373839286300E+00
3.60786513488245E+00 7.15373536858469E+00 9.32151369820303E+00
1.08235954046474E+01 6.38731560968600E-02 9.30373839286300E+00
1.08235954046474E+01 7.15373536858469E+00 9.32151369820303E+00
3.60786513488245E+00 3.61042718370702E+00 6.61855026893599E+00
3.60786513488245E+00 1.08142400756344E+01 6.86880783574051E+00
1.08235954046474E+01 3.61042718370702E+00 6.61855026893599E+00
1.08235954046474E+01 1.08142400756344E+01 6.86880783574051E+00
5.36317911734549E-20 3.60949417135305E+00 4.07082943759373E+00
5.36317911734549E-20 1.08256877069234E+01 4.26163993405335E+00
7.21573026976491E+00 3.60949417135305E+00 4.07082943759373E+00
7.21573026976491E+00 1.08256877069234E+01 4.26163993405335E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17811766561654E+00 -5.00942797726507E-02 -1.12859456967276E-01
2.17811766561654E+00 -5.00942797726508E-02 -1.12859456967276E-01
-2.17698678039063E+00 7.26851675251036E+00 -1.13825979557974E-01
2.17698678039063E+00 7.26851675251036E+00 -1.13825979557974E-01
5.03761260414837E+00 -5.00942797726507E-02 -1.12859456967276E-01
9.39384793538144E+00 -5.00942797726508E-02 -1.12859456967276E-01
5.03874348937427E+00 7.26851675251036E+00 -1.13825979557974E-01
9.39271705015554E+00 7.26851675251036E+00 -1.13825979557974E-01
Cartesian forces (hart/bohr); max,rms= 2.14524E-03 7.95951E-04 (free atoms)
-2.14594284628043E-22 -1.48474706091804E-03 -1.17186469720304E-03
-2.14594284628043E-22 1.45303131444015E-03 -4.83044239400310E-04
-2.14594284628043E-22 -1.48474706091804E-03 -1.17186469720304E-03
-2.14594284628043E-22 1.45303131444015E-03 -4.83044239400310E-04
-2.14594284628043E-22 -3.84963107499244E-04 -5.05621419694027E-04
-2.14594284628043E-22 -5.05569659295618E-04 -1.28788925706224E-03
-2.14594284628043E-22 -3.84963107499244E-04 -5.05621419694026E-04
-2.14594284628043E-22 -5.05569659295618E-04 -1.28788925706224E-03
-2.14594284628043E-22 3.73994344373873E-04 6.30774204766238E-04
-2.14594284628043E-22 8.25908825624492E-04 -1.60733513028855E-03
-2.14594284628043E-22 3.73994344373873E-04 6.30774204766238E-04
-2.14594284628043E-22 8.25908825624492E-04 -1.60733513028855E-03
-2.14594284628043E-22 -1.74461493512904E-04 2.14524116183384E-03
-2.14594284628043E-22 -5.36638893686762E-04 -2.09260542987108E-03
-2.14594284628043E-22 -1.74461493512904E-04 2.14524116183384E-03
-2.14594284628043E-22 -5.36638893686762E-04 -2.09260542987108E-03
-2.14594284628043E-22 -5.53220856268272E-03 2.23964885796705E-03
-2.14594284628043E-22 6.11423469634571E-03 2.12016087858525E-03
-2.14594284628043E-22 -5.53220856268272E-03 2.23964885796705E-03
-2.14594284628043E-22 6.11423469634571E-03 2.12016087858525E-03
1.51282529974524E-06 -6.38836689831219E-04 1.01691621332188E-05
-1.51282529974524E-06 -6.38836689831219E-04 1.01691621332188E-05
-7.10454938043986E-05 5.64546488236746E-04 -3.90162694978368E-06
7.10454938043986E-05 5.64546488236746E-04 -3.90162694978368E-06
1.51282529974524E-06 -6.38836689831219E-04 1.01691621332188E-05
-1.51282529974524E-06 -6.38836689831219E-04 1.01691621332188E-05
-7.10454938043986E-05 5.64546488236746E-04 -3.90162694978368E-06
7.10454938043986E-05 5.64546488236746E-04 -3.90162694978368E-06
At the end of Broyden step 19, total energy= -9.30595798163471E+01 Ha.
BROYDEN STEP NUMBER 20
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.059638108182 -9.306E+01 2.092E-07 3.676E-01 1.320E-03
3.257E-03
ETOT 2 -93.059671246364 -3.314E-05 2.192E-08 2.832E-02 6.764E-04
3.227E-03
ETOT 3 -93.059672764254 -1.518E-06 9.117E-09 3.539E-03 1.173E-04
3.231E-03
ETOT 4 -93.059673241134 -4.769E-07 4.530E-09 2.047E-04 4.383E-05
3.255E-03
ETOT 5 -93.059673250484 -9.350E-09 3.717E-09 1.021E-04 1.068E-05
3.256E-03
ETOT 6 -93.059673259364 -8.879E-09 2.134E-09 1.312E-05 5.252E-06
3.261E-03
ETOT 7 -93.059673260248 -8.845E-10 2.183E-09 1.599E-07 2.898E-06
3.262E-03
ETOT 8 -93.059673260246 1.815E-12 1.801E-09 1.979E-07 1.116E-07
3.262E-03
At SCF step 8, forces are converged :
for the second time, max diff in force= 1.116E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.19819439E-05 sigma(3 2)= 4.70005782E-07
sigma(2 2)= 2.11133148E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.79118615E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-3.16626960747543E-20 1.35408754079276E+00 1.14011984530014E+01
-3.16626960747543E-20 5.85052042573172E+00 1.13974227831492E+01
7.21573026976491E+00 1.35408754079276E+00 1.14011984530014E+01
7.21573026976491E+00 5.85052042573172E+00 1.13974227831492E+01
3.60786513488245E+00 6.46400555825150E-02 9.29712280473160E+00
3.60786513488245E+00 7.14928696465905E+00 9.30887785244321E+00
1.08235954046474E+01 6.46400555825150E-02 9.29712280473160E+00
1.08235954046474E+01 7.14928696465905E+00 9.30887785244321E+00
3.60786513488245E+00 3.61156461978273E+00 6.61167468395397E+00
3.60786513488245E+00 1.08130381579553E+01 6.85702795285085E+00
1.08235954046474E+01 3.61156461978274E+00 6.61167468395397E+00
1.08235954046474E+01 1.08130381579553E+01 6.85702795285085E+00
-3.16626960747543E-20 3.60936314085981E+00 4.06950018276555E+00
-3.16626960747543E-20 1.08236140510491E+01 4.26395476518954E+00
7.21573026976491E+00 3.60936314085981E+00 4.06950018276555E+00
7.21573026976491E+00 1.08236140510491E+01 4.26395476518954E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17864462682972E+00 -5.38990603471627E-02 -1.13114077508941E-01
2.17864462682972E+00 -5.38990603471627E-02 -1.13114077508941E-01
-2.17766714998365E+00 7.27213696374572E+00 -1.13965311938945E-01
2.17766714998365E+00 7.27213696374572E+00 -1.13965311938945E-01
5.03708564293520E+00 -5.38990603471627E-02 -1.13114077508941E-01
9.39437489659461E+00 -5.38990603471627E-02 -1.13114077508941E-01
5.03806311978126E+00 7.27213696374572E+00 -1.13965311938945E-01
9.39339741974856E+00 7.27213696374572E+00 -1.13965311938945E-01
Cartesian forces (hart/bohr); max,rms= 3.26174E-03 7.56978E-04 (free atoms)
1.20484764651295E-21 -5.66991269940438E-04 -9.85598057980452E-04
1.20484764651295E-21 4.25724229402244E-04 -3.71667248036444E-04
1.20484764651295E-21 -5.66991269940438E-04 -9.85598057980452E-04
1.20484764651295E-21 4.25724229402244E-04 -3.71667248036444E-04
1.20484764651295E-21 -8.02368321753405E-04 -7.95058559877777E-04
1.20484764651295E-21 3.53494893592602E-04 -1.03509129721018E-03
1.20484764651295E-21 -8.02368321753405E-04 -7.95058559877777E-04
1.20484764651295E-21 3.53494893592602E-04 -1.03509129721019E-03
1.20484764651295E-21 -1.34448633965377E-04 7.25094146823776E-04
1.20484764651295E-21 9.42569313859939E-04 -2.51307054972430E-04
1.20484764651295E-21 -1.34448633965377E-04 7.25094146823776E-04
1.20484764651295E-21 9.42569313859939E-04 -2.51307054972430E-04
1.20484764651295E-21 -1.72123171987991E-04 1.73428560746026E-03
1.20484764651295E-21 -2.48315579423155E-04 -3.26173744903094E-03
1.20484764651295E-21 -1.72123171987991E-04 1.73428560746026E-03
1.20484764651295E-21 -2.48315579423155E-04 -3.26173744903094E-03
1.20484764651295E-21 -5.88740908053354E-03 2.10441809314550E-03
1.20484764651295E-21 6.21601072072541E-03 1.85866703089567E-03
1.20484764651295E-21 -5.88740908053354E-03 2.10441809314550E-03
1.20484764651295E-21 6.21601072072541E-03 1.85866703089567E-03
1.01925773721987E-04 -5.93594602472805E-04 7.67387374847991E-05
-1.01925773721987E-04 -5.93594602472805E-04 7.67387374847991E-05
3.66700283588025E-05 5.30523052484664E-04 6.22586569067140E-05
-3.66700283588025E-05 5.30523052484664E-04 6.22586569067140E-05
1.01925773721987E-04 -5.93594602472805E-04 7.67387374847991E-05
-1.01925773721987E-04 -5.93594602472805E-04 7.67387374847991E-05
3.66700283588025E-05 5.30523052484664E-04 6.22586569067140E-05
-3.66700283588025E-05 5.30523052484664E-04 6.22586569067141E-05
At the end of Broyden step 20, total energy= -9.30596732602463E+01 Ha.
BROYDEN STEP NUMBER 21
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.059716145694 -9.306E+01 1.352E-07 3.027E-01 7.494E-04
3.504E-03
ETOT 2 -93.059744509695 -2.836E-05 4.371E-08 2.701E-02 6.959E-04
3.422E-03
ETOT 3 -93.059746258929 -1.749E-06 2.072E-08 2.746E-03 1.355E-04
3.438E-03
ETOT 4 -93.059746601479 -3.425E-07 6.386E-09 1.847E-04 4.004E-05
3.448E-03
ETOT 5 -93.059746606642 -5.163E-09 7.862E-09 9.596E-05 7.348E-06
3.447E-03
ETOT 6 -93.059746614478 -7.836E-09 2.876E-09 1.193E-05 3.802E-06
3.450E-03
ETOT 7 -93.059746615226 -7.489E-10 3.852E-09 1.387E-07 2.623E-06
3.450E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 2.623E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.28185793E-05 sigma(3 2)= -4.15614749E-08
sigma(2 2)= 2.17815724E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.12693480E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
6.10042468677858E-20 1.35003707279733E+00 1.13948673577014E+01
6.10042468677858E-20 5.85716605762845E+00 1.13929739602514E+01
7.21573026976491E+00 1.35003707279733E+00 1.13948673577014E+01
7.21573026976491E+00 5.85716605762845E+00 1.13929739602514E+01
3.60786513488245E+00 6.47474349212572E-02 9.29091523958831E+00
3.60786513488245E+00 7.14585621102273E+00 9.29747490983015E+00
1.08235954046474E+01 6.47474349212572E-02 9.29091523958831E+00
1.08235954046474E+01 7.14585621102273E+00 9.29747490983015E+00
3.60786513488245E+00 3.61188891698662E+00 6.60679958223141E+00
3.60786513488245E+00 1.08140102904864E+01 6.84819228213893E+00
1.08235954046474E+01 3.61188891698662E+00 6.60679958223141E+00
1.08235954046474E+01 1.08140102904864E+01 6.84819228213893E+00
6.10042468677858E-20 3.60893352648850E+00 4.07069365007684E+00
6.10042468677859E-20 1.08219469959204E+01 4.26085220086736E+00
7.21573026976491E+00 3.60893352648850E+00 4.07069365007684E+00
7.21573026976491E+00 1.08219469959204E+01 4.26085220086736E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17901637455574E+00 -5.74932510849998E-02 -1.12990285683504E-01
2.17901637455574E+00 -5.74932510849998E-02 -1.12990285683504E-01
-2.17823295262438E+00 7.27550347767041E+00 -1.13790000718356E-01
2.17823295262438E+00 7.27550347767041E+00 -1.13790000718356E-01
5.03671389520917E+00 -5.74932510849998E-02 -1.12990285683504E-01
9.39474664432066E+00 -5.74932510849998E-02 -1.12990285683504E-01
5.03749731714052E+00 7.27550347767041E+00 -1.13790000718356E-01
9.39396322238929E+00 7.27550347767041E+00 -1.13790000718356E-01
Cartesian forces (hart/bohr); max,rms= 3.45048E-03 7.50173E-04 (free atoms)
1.91835000916941E-21 2.68435732103389E-04 -8.09837886248767E-04
1.91835000916941E-21 -4.25709374145287E-04 -4.18100634301487E-04
1.91835000916941E-21 2.68435732103389E-04 -8.09837886248767E-04
1.91835000916941E-21 -4.25709374145287E-04 -4.18100634301487E-04
1.91835000916941E-21 -1.00658368136756E-03 -8.47381359696347E-04
1.91835000916941E-21 1.04070518761120E-03 -6.66300050705755E-04
1.91835000916941E-21 -1.00658368136756E-03 -8.47381359696347E-04
1.91835000916941E-21 1.04070518761120E-03 -6.66300050705755E-04
1.91835000916941E-21 -5.04446328816768E-04 8.32153430908072E-04
1.91835000916941E-21 7.68180522242475E-04 3.07890715390136E-04
1.91835000916941E-21 -5.04446328816768E-04 8.32153430908072E-04
1.91835000916941E-21 7.68180522242475E-04 3.07890715390136E-04
1.91835000916941E-21 -1.24608223956054E-04 1.11742676449374E-03
1.91835000916941E-21 1.18075936768034E-05 -3.45048184258055E-03
1.91835000916941E-21 -1.24608223956054E-04 1.11742676449374E-03
1.91835000916941E-21 1.18075936768034E-05 -3.45048184258055E-03
1.91835000916941E-21 -5.98783685806923E-03 1.93815447059387E-03
1.91835000916941E-21 6.05556895416923E-03 1.62071745076684E-03
1.91835000916941E-21 -5.98783685806923E-03 1.93815447059387E-03
1.91835000916941E-21 6.05556895416923E-03 1.62071745076684E-03
1.58772741510526E-04 -5.24456772476276E-04 9.58261059398080E-05
-1.58772741510526E-04 -5.24456772476276E-04 9.58261059398080E-05
1.11383404289520E-04 4.76700010752177E-04 9.20533647503150E-05
-1.11383404289520E-04 4.76700010752177E-04 9.20533647503150E-05
1.58772741510526E-04 -5.24456772476276E-04 9.58261059398080E-05
-1.58772741510526E-04 -5.24456772476276E-04 9.58261059398080E-05
1.11383404289520E-04 4.76700010752177E-04 9.20533647503150E-05
-1.11383404289520E-04 4.76700010752177E-04 9.20533647503150E-05
At the end of Broyden step 21, total energy= -9.30597466152265E+01 Ha.
BROYDEN STEP NUMBER 22
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.059786620950 -9.306E+01 2.825E-07 5.348E-01 8.436E-04
3.052E-03
ETOT 2 -93.059841440018 -5.482E-05 1.846E-07 4.442E-02 1.087E-03
2.885E-03
ETOT 3 -93.059844895448 -3.455E-06 8.882E-08 4.397E-03 2.135E-04
2.917E-03
ETOT 4 -93.059845440019 -5.446E-07 3.464E-08 2.969E-04 5.660E-05
2.923E-03
ETOT 5 -93.059845447105 -7.087E-09 4.021E-08 1.655E-04 8.869E-06
2.921E-03
ETOT 6 -93.059845459594 -1.249E-08 1.709E-08 1.988E-05 3.761E-06
2.925E-03
ETOT 7 -93.059845460745 -1.151E-09 2.051E-08 2.323E-07 3.378E-06
2.925E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 3.378E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.34287712E-05 sigma(3 2)= -6.77982442E-07
sigma(2 2)= 2.19052017E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.75703455E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
8.03444879791537E-20 1.34652156030341E+00 1.13847374725900E+01
8.03444879791537E-20 5.86397334064834E+00 1.13841859629038E+01
7.21573026976491E+00 1.34652156030341E+00 1.13847374725900E+01
7.21573026976491E+00 5.86397334064834E+00 1.13841859629038E+01
3.60786513488245E+00 6.25802270277197E-02 9.28192366164552E+00
3.60786513488245E+00 7.14398896022163E+00 9.28274149806261E+00
1.08235954046474E+01 6.25802270277197E-02 9.28192366164552E+00
1.08235954046474E+01 7.14398896022163E+00 9.28274149806261E+00
3.60786513488245E+00 3.61175551851834E+00 6.60268779319482E+00
3.60786513488245E+00 1.08157709082508E+01 6.83735652537391E+00
1.08235954046474E+01 3.61175551851834E+00 6.60268779319482E+00
1.08235954046474E+01 1.08157709082508E+01 6.83735652537391E+00
8.03444879791537E-20 3.60830693579330E+00 4.07393046054506E+00
8.03444879791537E-20 1.08196922476903E+01 4.25179332089589E+00
7.21573026976491E+00 3.60830693579330E+00 4.07393046054506E+00
7.21573026976491E+00 1.08196922476903E+01 4.25179332089589E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17901812886554E+00 -6.29856352112958E-02 -1.12997084477831E-01
2.17901812886554E+00 -6.29856352112958E-02 -1.12997084477831E-01
-2.17856188503998E+00 7.28063995228542E+00 -1.13717960933303E-01
2.17856188503997E+00 7.28063995228542E+00 -1.13717960933303E-01
5.03671214089936E+00 -6.29856352112958E-02 -1.12997084477831E-01
9.39474839863044E+00 -6.29856352112958E-02 -1.12997084477831E-01
5.03716838472494E+00 7.28063995228542E+00 -1.13717960933303E-01
9.39429215480488E+00 7.28063995228542E+00 -1.13717960933303E-01
Cartesian forces (hart/bohr); max,rms= 2.92494E-03 7.19199E-04 (free atoms)
6.14477026467963E-22 1.01446565623474E-03 -6.07248241002797E-04
6.14477026467963E-22 -1.22805071627674E-03 -4.04087646091782E-04
6.14477026467963E-22 1.01446565623474E-03 -6.07248241002797E-04
6.14477026467963E-22 -1.22805071627674E-03 -4.04087646091782E-04
6.14477026467963E-22 -9.66208697559952E-04 -6.69628712280552E-04
6.14477026467963E-22 1.64927633189715E-03 -1.39712264751312E-04
6.14477026467963E-22 -9.66208697559952E-04 -6.69628712280552E-04
6.14477026467963E-22 1.64927633189715E-03 -1.39712264751312E-04
6.14477026467963E-22 -8.86726968196031E-04 8.73422304753220E-04
6.14477026467963E-22 4.58619005981868E-04 3.65327144053873E-04
6.14477026467963E-22 -8.86726968196031E-04 8.73422304753220E-04
6.14477026467963E-22 4.58619005981868E-04 3.65327144053873E-04
6.14477026467963E-22 -6.03155535208479E-05 2.00779542170638E-04
6.14477026467963E-22 3.69210347008852E-04 -2.92493793225268E-03
6.14477026467963E-22 -6.03155535208479E-05 2.00779542170638E-04
6.14477026467963E-22 3.69210347008852E-04 -2.92493793225268E-03
6.14477026467963E-22 -5.91280412040392E-03 1.65320544483940E-03
6.14477026467963E-22 5.61856624895786E-03 1.23538432026351E-03
6.14477026467963E-22 -5.91280412040392E-03 1.65320544483940E-03
6.14477026467963E-22 5.61856624895786E-03 1.23538432026351E-03
1.83385360960962E-04 -4.11686594729971E-04 9.64936965108841E-05
-1.83385360960962E-04 -4.11686594729971E-04 9.64936965108841E-05
1.68911237696264E-04 3.83670827668486E-04 1.12254323638358E-04
-1.68911237696264E-04 3.83670827668486E-04 1.12254323638358E-04
1.83385360960962E-04 -4.11686594729971E-04 9.64936965108841E-05
-1.83385360960962E-04 -4.11686594729971E-04 9.64936965108841E-05
1.68911237696264E-04 3.83670827668486E-04 1.12254323638358E-04
-1.68911237696264E-04 3.83670827668486E-04 1.12254323638358E-04
At the end of Broyden step 22, total energy= -9.30598454607452E+01 Ha.
BROYDEN STEP NUMBER 23
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.059869136704 -9.306E+01 6.582E-07 7.258E-01 1.117E-03
1.860E-03
ETOT 2 -93.059954231878 -8.510E-05 4.678E-07 5.187E-02 1.442E-03
1.896E-03
ETOT 3 -93.059959024102 -4.792E-06 2.763E-07 5.483E-03 2.712E-04
1.871E-03
ETOT 4 -93.059959807093 -7.830E-07 1.052E-07 3.336E-04 6.421E-05
1.874E-03
ETOT 5 -93.059959817272 -1.018E-08 1.352E-07 1.935E-04 1.204E-05
1.875E-03
ETOT 6 -93.059959831656 -1.438E-08 5.244E-08 2.156E-05 3.184E-06
1.876E-03
ETOT 7 -93.059959832908 -1.252E-09 6.883E-08 2.363E-07 3.638E-06
1.876E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 3.638E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.36223775E-05 sigma(3 2)= -1.18355001E-06
sigma(2 2)= 2.09570572E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.77907906E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-9.55066819844535E-20 1.34629407968210E+00 1.13700670937400E+01
-9.55066819844535E-20 5.86821753685057E+00 1.13678772357073E+01
7.21573026976491E+00 1.34629407968210E+00 1.13700670937400E+01
7.21573026976491E+00 5.86821753685057E+00 1.13678772357073E+01
3.60786513488245E+00 5.67486820004450E-02 9.27084145940860E+00
3.60786513488245E+00 7.14618637716667E+00 9.26689574040579E+00
1.08235954046474E+01 5.67486820004450E-02 9.27084145940860E+00
1.08235954046474E+01 7.14618637716667E+00 9.26689574040579E+00
3.60786513488245E+00 3.61096802109602E+00 6.60132157919136E+00
3.60786513488245E+00 1.08172199969842E+01 6.82475534426794E+00
1.08235954046474E+01 3.61096802109602E+00 6.60132157919136E+00
1.08235954046474E+01 1.08172199969842E+01 6.82475534426794E+00
-9.55066819844535E-20 3.60769813448356E+00 4.07866921806489E+00
-9.55066819844535E-20 1.08171079365031E+01 4.23683281412338E+00
7.21573026976491E+00 3.60769813448356E+00 4.07866921806489E+00
7.21573026976491E+00 1.08171079365031E+01 4.23683281412338E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17825601220276E+00 -7.03642085796053E-02 -1.13544737693247E-01
2.17825601220276E+00 -7.03642085796053E-02 -1.13544737693247E-01
-2.17823821536870E+00 7.28756006703419E+00 -1.14112369805520E-01
2.17823821536870E+00 7.28756006703419E+00 -1.14112369805520E-01
5.03747425756215E+00 -7.03642085796053E-02 -1.13544737693247E-01
9.39398628196765E+00 -7.03642085796053E-02 -1.13544737693247E-01
5.03749205439621E+00 7.28756006703419E+00 -1.14112369805520E-01
9.39396848513361E+00 7.28756006703419E+00 -1.14112369805520E-01
Cartesian forces (hart/bohr); max,rms= 1.87594E-03 6.41347E-04 (free atoms)
7.11848001431348E-22 1.25375475561417E-03 -4.17107695480271E-04
7.11848001431348E-22 -1.62263919285107E-03 -1.58135730785009E-04
7.11848001431348E-22 1.25375475561417E-03 -4.17107695480271E-04
7.11848001431348E-22 -1.62263919285107E-03 -1.58135730785009E-04
7.11848001431348E-22 -5.68591964770947E-04 -2.30285265630097E-04
7.11848001431348E-22 1.87593505757818E-03 3.85587638500250E-04
7.11848001431348E-22 -5.68591964770947E-04 -2.30285265630097E-04
7.11848001431348E-22 1.87593505757818E-03 3.85587638500250E-04
7.11848001431348E-22 -1.15874358803934E-03 7.16433435600567E-04
7.11848001431348E-22 1.74903334365540E-04 -1.68183058931821E-04
7.11848001431348E-22 -1.15874358803934E-03 7.16433435600567E-04
7.11848001431348E-22 1.74903334365540E-04 -1.68183058931821E-04
7.11848001431348E-22 -1.47614079534847E-05 -8.04980113597225E-04
7.11848001431348E-22 7.76625356088211E-04 -1.66323230958926E-03
7.11848001431348E-22 -1.47614079534847E-05 -8.04980113597225E-04
7.11848001431348E-22 7.76625356088211E-04 -1.66323230958926E-03
7.11848001431348E-22 -5.61903527544585E-03 1.24082579253718E-03
7.11848001431348E-22 4.92465081527542E-03 6.86894042130004E-04
7.11848001431348E-22 -5.61903527544585E-03 1.24082579253718E-03
7.11848001431348E-22 4.92465081527542E-03 6.86894042130004E-04
1.48540030421055E-04 -2.68363869265000E-04 8.41229962972719E-05
-1.48540030421055E-04 -2.68363869265000E-04 8.41229962972719E-05
1.77106878005757E-04 2.57314924334586E-04 1.21968636325569E-04
-1.77106878005757E-04 2.57314924334586E-04 1.21968636325569E-04
1.48540030421055E-04 -2.68363869265000E-04 8.41229962972719E-05
-1.48540030421055E-04 -2.68363869265000E-04 8.41229962972719E-05
1.77106878005757E-04 2.57314924334586E-04 1.21968636325569E-04
-1.77106878005757E-04 2.57314924334586E-04 1.21968636325569E-04
At the end of Broyden step 23, total energy= -9.30599598329083E+01 Ha.
BROYDEN STEP NUMBER 24
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.059982747962 -9.306E+01 7.391E-07 4.520E-01 1.158E-03
1.460E-03
ETOT 2 -93.060039337218 -5.659E-05 3.905E-07 2.964E-02 1.164E-03
1.507E-03
ETOT 3 -93.060042119950 -2.783E-06 3.392E-07 3.443E-03 2.078E-04
1.500E-03
ETOT 4 -93.060042694557 -5.746E-07 1.068E-07 1.834E-04 4.056E-05
1.480E-03
ETOT 5 -93.060042703821 -9.264E-09 1.697E-07 8.806E-05 1.195E-05
1.480E-03
ETOT 6 -93.060042712532 -8.711E-09 5.224E-08 8.000E-06 4.690E-06
1.477E-03
ETOT 7 -93.060042713111 -5.782E-10 8.420E-08 1.079E-07 2.541E-06
1.477E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 2.541E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.32955278E-05 sigma(3 2)= -1.17726430E-06
sigma(2 2)= 1.91943020E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.44137521E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
3.13550705160340E-20 1.35056218079261E+00 1.13567732743620E+01
3.13550705160340E-20 5.86669438914296E+00 1.13501686330523E+01
7.21573026976491E+00 1.35056218079261E+00 1.13567732743620E+01
7.21573026976491E+00 5.86669438914296E+00 1.13501686330523E+01
3.60786513488245E+00 4.96265030624970E-02 9.26298074160303E+00
3.60786513488245E+00 7.15255166710476E+00 9.25770718642754E+00
1.08235954046474E+01 4.96265030624970E-02 9.26298074160303E+00
1.08235954046474E+01 7.15255166710476E+00 9.25770718642754E+00
3.60786513488245E+00 3.60949949018090E+00 6.60390084311582E+00
3.60786513488245E+00 1.08173735181732E+01 6.81515524538540E+00
1.08235954046474E+01 3.60949949018090E+00 6.60390084311582E+00
1.08235954046474E+01 1.08173735181732E+01 6.81515524538540E+00
3.13550705160340E-20 3.60743113648317E+00 4.08207390747029E+00
3.13550705160340E-20 1.08157870726853E+01 4.22305578278041E+00
7.21573026976491E+00 3.60743113648317E+00 4.08207390747029E+00
7.21573026976491E+00 1.08157870726853E+01 4.22305578278041E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17693633080031E+00 -7.64594903369562E-02 -1.14553285399389E-01
2.17693633080032E+00 -7.64594903369562E-02 -1.14553285399389E-01
-2.17724002628061E+00 7.29329967359240E+00 -1.14924392558783E-01
2.17724002628061E+00 7.29329967359240E+00 -1.14924392558783E-01
5.03879393896459E+00 -7.64594903369562E-02 -1.14553285399389E-01
9.39266660056522E+00 -7.64594903369562E-02 -1.14553285399389E-01
5.03849024348429E+00 7.29329967359240E+00 -1.14924392558783E-01
9.39297029604553E+00 7.29329967359240E+00 -1.14924392558783E-01
Cartesian forces (hart/bohr); max,rms= 1.47715E-03 5.27880E-04 (free atoms)
6.36456397030087E-22 7.25538951700017E-04 -3.14450703381822E-04
6.36456397030087E-22 -1.26295027862096E-03 2.47888396327874E-04
6.36456397030087E-22 7.25538951700017E-04 -3.14450703381822E-04
6.36456397030087E-22 -1.26295027862096E-03 2.47888396327874E-04
6.36456397030087E-22 -3.74125754435312E-05 2.31685282211915E-04
6.36456397030087E-22 1.47714532572037E-03 5.93741185730135E-04
6.36456397030087E-22 -3.74125754435312E-05 2.31685282211915E-04
6.36456397030087E-22 1.47714532572037E-03 5.93741185730135E-04
6.36456397030087E-22 -1.09385936738901E-03 3.66318437559872E-04
6.36456397030087E-22 1.31945419619590E-04 -9.21988066094090E-04
6.36456397030087E-22 -1.09385936738901E-03 3.66318437559872E-04
6.36456397030087E-22 1.31945419619590E-04 -9.21988066094090E-04
6.36456397030087E-22 -1.78806095299557E-05 -1.30246966158888E-03
6.36456397030087E-22 9.87071814439403E-04 -3.40148507727016E-04
6.36456397030087E-22 -1.78806095299557E-05 -1.30246966158888E-03
6.36456397030087E-22 9.87071814439403E-04 -3.40148507727016E-04
6.36456397030087E-22 -5.23395036295877E-03 8.53425917742591E-04
6.36456397030087E-22 4.34115686065904E-03 2.22042892239211E-04
6.36456397030087E-22 -5.23395036295877E-03 8.53425917742591E-04
6.36456397030087E-22 4.34115686065904E-03 2.22042892239211E-04
6.17102718183824E-05 -1.65649476559101E-04 6.71543652108242E-05
-6.17102718183824E-05 -1.65649476559101E-04 6.71543652108242E-05
1.18395542285346E-04 1.57246887461005E-04 1.14823048279283E-04
-1.18395542285346E-04 1.57246887461005E-04 1.14823048279283E-04
6.17102718183824E-05 -1.65649476559101E-04 6.71543652108242E-05
-6.17102718183824E-05 -1.65649476559101E-04 6.71543652108242E-05
1.18395542285346E-04 1.57246887461005E-04 1.14823048279283E-04
-1.18395542285346E-04 1.57246887461005E-04 1.14823048279283E-04
At the end of Broyden step 24, total energy= -9.30600427131106E+01 Ha.
BROYDEN STEP NUMBER 25
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.060066414835 -9.306E+01 2.693E-07 1.102E-01 6.337E-04
1.211E-03
ETOT 2 -93.060079504410 -1.309E-05 9.140E-08 7.033E-03 4.599E-04
1.239E-03
ETOT 3 -93.060080015523 -5.111E-07 1.415E-07 9.861E-04 7.483E-05
1.235E-03
ETOT 4 -93.060080185469 -1.699E-07 3.425E-08 5.769E-05 2.355E-05
1.240E-03
ETOT 5 -93.060080189311 -3.842E-09 6.923E-08 2.062E-05 6.352E-06
1.241E-03
ETOT 6 -93.060080192254 -2.944E-09 1.632E-08 9.017E-07 3.801E-06
1.242E-03
ETOT 7 -93.060080192385 -1.307E-10 3.321E-08 2.674E-08 7.755E-07
1.242E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 7.755E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.28707001E-05 sigma(3 2)= -7.93323089E-07
sigma(2 2)= 1.78626337E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.47433820E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
3.75355907413160E-20 1.35528783954557E+00 1.13504774227521E+01
3.75355907413160E-20 5.86222910812254E+00 1.13406893588355E+01
7.21573026976491E+00 1.35528783954557E+00 1.13504774227521E+01
7.21573026976491E+00 5.86222910812254E+00 1.13406893588355E+01
3.60786513488245E+00 4.55558467784579E-02 9.26108401875844E+00
3.60786513488245E+00 7.15857888408944E+00 9.25695970364634E+00
1.08235954046474E+01 4.55558467784579E-02 9.26108401875844E+00
1.08235954046474E+01 7.15857888408944E+00 9.25695970364634E+00
3.60786513488245E+00 3.60785075683003E+00 6.60740472281643E+00
3.60786513488245E+00 1.08169348802567E+01 6.81088555563668E+00
1.08235954046474E+01 3.60785075683003E+00 6.60740472281643E+00
1.08235954046474E+01 1.08169348802567E+01 6.81088555563668E+00
3.75355907413160E-20 3.60744669141232E+00 4.08229135458426E+00
3.75355907413160E-20 1.08164375013242E+01 4.21701241547966E+00
7.21573026976491E+00 3.60744669141232E+00 4.08229135458426E+00
7.21573026976491E+00 1.08164375013242E+01 4.21701241547966E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17596454837383E+00 -7.89607812967965E-02 -1.15304963867157E-01
2.17596454837383E+00 -7.89607812967965E-02 -1.15304963867157E-01
-2.17632634239872E+00 7.29566441309443E+00 -1.15523095776672E-01
2.17632634239872E+00 7.29566441309443E+00 -1.15523095776672E-01
5.03976572139108E+00 -7.89607812967965E-02 -1.15304963867157E-01
9.39169481813874E+00 -7.89607812967965E-02 -1.15304963867157E-01
5.03940392736619E+00 7.29566441309443E+00 -1.15523095776672E-01
9.39205661216361E+00 7.29566441309443E+00 -1.15523095776672E-01
Cartesian forces (hart/bohr); max,rms= 1.24211E-03 4.19930E-04 (free atoms)
-2.26883825157402E-23 8.96216067927418E-06 -2.81497533716745E-04
-2.26883825157402E-23 -5.77229740401905E-04 4.95462523839733E-04
-2.26883825157402E-23 8.96216067927418E-06 -2.81497533716745E-04
-2.26883825157402E-23 -5.77229740401905E-04 4.95462523839733E-04
-2.26883825157402E-23 2.00025118586028E-04 4.09874763253716E-04
-2.26883825157402E-23 8.60384466338234E-04 4.84030689245096E-04
-2.26883825157402E-23 2.00025118586028E-04 4.09874763253716E-04
-2.26883825157402E-23 8.60384466338234E-04 4.84030689245096E-04
-2.26883825157402E-23 -7.73608362010669E-04 5.90570568448596E-05
-2.26883825157402E-23 2.69936131071582E-04 -1.24210818347151E-03
-2.26883825157402E-23 -7.73608362010669E-04 5.90570568448596E-05
-2.26883825157402E-23 2.69936131071582E-04 -1.24210818347151E-03
-2.26883825157402E-23 -4.11286630850107E-05 -1.15045413104540E-03
-2.26883825157402E-23 8.96361043537477E-04 2.52706931580218E-04
-2.26883825157402E-23 -4.11286630850107E-05 -1.15045413104540E-03
-2.26883825157402E-23 8.96361043537477E-04 2.52706931580218E-04
-2.26883825157402E-23 -4.99187402923721E-03 6.25899554434131E-04
-2.26883825157402E-23 4.18231971354583E-03 5.09213942950371E-05
-2.26883825157402E-23 -4.99187402923721E-03 6.25899554434131E-04
-2.26883825157402E-23 4.18231971354583E-03 5.09213942950371E-05
-1.24003884143273E-05 -1.40186828435371E-04 5.30588523765118E-05
1.24003884143273E-05 -1.40186828435371E-04 5.30588523765117E-05
4.41885855108294E-05 1.23112908923554E-04 9.49946149939200E-05
-4.41885855108294E-05 1.23112908923554E-04 9.49946149939200E-05
-1.24003884143273E-05 -1.40186828435371E-04 5.30588523765118E-05
1.24003884143273E-05 -1.40186828435371E-04 5.30588523765117E-05
4.41885855108294E-05 1.23112908923554E-04 9.49946149939200E-05
-4.41885855108294E-05 1.23112908923554E-04 9.49946149939201E-05
At the end of Broyden step 25, total energy= -9.30600801923851E+01 Ha.
BROYDEN STEP NUMBER 26
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.060096987314 -9.306E+01 8.312E-08 1.486E-02 4.430E-04
1.124E-03
ETOT 2 -93.060099075836 -2.089E-06 2.548E-08 7.090E-04 1.400E-04
1.121E-03
ETOT 3 -93.060099111242 -3.541E-08 2.980E-08 2.000E-04 1.596E-05
1.121E-03
ETOT 4 -93.060099148830 -3.759E-08 1.033E-08 1.514E-05 1.451E-05
1.121E-03
ETOT 5 -93.060099149913 -1.082E-09 1.499E-08 4.372E-06 2.769E-06
1.121E-03
ETOT 6 -93.060099150558 -6.452E-10 5.014E-09 2.196E-07 1.261E-06
1.121E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.261E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.26544029E-05 sigma(3 2)= -3.99611219E-07
sigma(2 2)= 1.72937880E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.80769889E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-7.56109812963831E-21 1.35765773268491E+00 1.13481256159202E+01
-7.56109812963831E-21 5.85894910254704E+00 1.13377829699271E+01
7.21573026976491E+00 1.35765773268491E+00 1.13481256159202E+01
7.21573026976491E+00 5.85894910254704E+00 1.13377829699271E+01
3.60786513488245E+00 4.41048475155084E-02 9.26156851099396E+00
3.60786513488245E+00 7.16255192752218E+00 9.25855092283763E+00
1.08235954046474E+01 4.41048475155084E-02 9.26156851099396E+00
1.08235954046474E+01 7.16255192752218E+00 9.25855092283763E+00
3.60786513488245E+00 3.60618744177784E+00 6.60951949619202E+00
3.60786513488245E+00 1.08169713180159E+01 6.80822861699194E+00
1.08235954046474E+01 3.60618744177784E+00 6.60951949619202E+00
1.08235954046474E+01 1.08169713180159E+01 6.80822861699194E+00
-7.56109812963831E-21 3.60745194550971E+00 4.08077549791692E+00
-7.56109812963831E-21 1.08180487312122E+01 4.21533349934891E+00
7.21573026976491E+00 3.60745194550971E+00 4.08077549791692E+00
7.21573026976491E+00 1.08180487312122E+01 4.21533349934891E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17554136986179E+00 -7.98096388214765E-02 -1.15584008041650E-01
2.17554136986179E+00 -7.98096388214765E-02 -1.15584008041650E-01
-2.17583117320638E+00 7.29645618709291E+00 -1.15686580624080E-01
2.17583117320638E+00 7.29645618709291E+00 -1.15686580624080E-01
5.04018889990311E+00 -7.98096388214765E-02 -1.15584008041650E-01
9.39127163962670E+00 -7.98096388214765E-02 -1.15584008041650E-01
5.03989909655853E+00 7.29645618709291E+00 -1.15686580624080E-01
9.39156144297129E+00 7.29645618709291E+00 -1.15686580624080E-01
Cartesian forces (hart/bohr); max,rms= 1.12089E-03 3.23088E-04 (free atoms)
-2.67002084866224E-22 -3.86579060181396E-04 -2.42191588517156E-04
-2.67002084866224E-22 -8.86114528793695E-05 5.35848087810033E-04
-2.67002084866224E-22 -3.86579060181396E-04 -2.42191588517156E-04
-2.67002084866224E-22 -8.86114528793695E-05 5.35848087810033E-04
-2.67002084866224E-22 1.58210703979731E-04 3.71802635636117E-04
-2.67002084866224E-22 3.88903809845343E-04 2.98747097841958E-04
-2.67002084866224E-22 1.58210703979731E-04 3.71802635636117E-04
-2.67002084866224E-22 3.88903809845343E-04 2.98747097841958E-04
-2.67002084866224E-22 -4.16218693077739E-04 -1.14555548740291E-04
-2.67002084866224E-22 3.89132402545752E-04 -1.12088775235544E-03
-2.67002084866224E-22 -4.16218693077739E-04 -1.14555548740291E-04
-2.67002084866224E-22 3.89132402545752E-04 -1.12088775235544E-03
-2.67002084866224E-22 -4.90063838178481E-05 -7.76634706870469E-04
-2.67002084866224E-22 6.72132228528914E-04 3.33212428312975E-04
-2.67002084866224E-22 -4.90063838178481E-05 -7.76634706870469E-04
-2.67002084866224E-22 6.72132228528914E-04 3.33212428312975E-04
-2.67002084866224E-22 -4.88382460438718E-03 4.65141902530352E-04
-2.67002084866224E-22 4.26853646045408E-03 3.20051802615294E-05
-2.67002084866224E-22 -4.88382460438718E-03 4.65141902530352E-04
-2.67002084866224E-22 4.26853646045408E-03 3.20051802615294E-05
-5.13655397970293E-05 -1.45127024806542E-04 3.92118415488541E-05
5.13655397970293E-05 -1.45127024806542E-04 3.92118415488541E-05
-8.40175998856419E-06 1.18789319301400E-04 6.95442904963400E-05
8.40175998856419E-06 1.18789319301400E-04 6.95442904963400E-05
-5.13655397970293E-05 -1.45127024806542E-04 3.92118415488541E-05
5.13655397970293E-05 -1.45127024806542E-04 3.92118415488541E-05
-8.40175998856419E-06 1.18789319301400E-04 6.95442904963400E-05
8.40175998856419E-06 1.18789319301400E-04 6.95442904963400E-05
At the end of Broyden step 26, total energy= -9.30600991505577E+01 Ha.
BROYDEN STEP NUMBER 27
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.060113740535 -9.306E+01 6.312E-08 1.311E-02 4.623E-04
7.131E-04
ETOT 2 -93.060115292053 -1.552E-06 1.470E-08 8.196E-04 1.663E-04
6.984E-04
ETOT 3 -93.060115327577 -3.552E-08 1.251E-08 2.144E-04 2.161E-05
7.004E-04
ETOT 4 -93.060115362850 -3.527E-08 5.558E-09 2.457E-05 1.171E-05
6.963E-04
ETOT 5 -93.060115364109 -1.259E-09 6.986E-09 8.420E-06 3.724E-06
6.961E-04
ETOT 6 -93.060115364837 -7.276E-10 3.070E-09 9.279E-07 1.471E-06
6.954E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.471E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.26070621E-05 sigma(3 2)= -3.77836037E-08
sigma(2 2)= 1.71432920E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.91554466E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-8.26940014080565E-21 1.35812030575436E+00 1.13460903051541E+01
-8.26940014080565E-21 5.85708912282748E+00 1.13373557505708E+01
7.21573026976491E+00 1.35812030575436E+00 1.13460903051541E+01
7.21573026976491E+00 5.85708912282748E+00 1.13373557505708E+01
3.60786513488245E+00 4.35052120600755E-02 9.26209539454843E+00
3.60786513488245E+00 7.16587231073232E+00 9.25944392507902E+00
1.08235954046474E+01 4.35052120600755E-02 9.26209539454843E+00
1.08235954046474E+01 7.16587231073232E+00 9.25944392507902E+00
3.60786513488245E+00 3.60403184591595E+00 6.61037962932100E+00
3.60786513488245E+00 1.08178966546161E+01 6.80408412392275E+00
1.08235954046474E+01 3.60403184591595E+00 6.61037962932100E+00
1.08235954046474E+01 1.08178966546161E+01 6.80408412392275E+00
-8.26940014080565E-21 3.60732311721704E+00 4.07822237292509E+00
-8.26940014080565E-21 1.08204257986388E+01 4.21426709532728E+00
7.21573026976491E+00 3.60732311721704E+00 4.07822237292509E+00
7.21573026976491E+00 1.08204257986388E+01 4.21426709532728E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17541799006664E+00 -8.08091092387109E-02 -1.15559793017013E-01
2.17541799006664E+00 -8.08091092387109E-02 -1.15559793017013E-01
-2.17558549161105E+00 7.29735885224413E+00 -1.15526459266245E-01
2.17558549161105E+00 7.29735885224413E+00 -1.15526459266245E-01
5.04031227969828E+00 -8.08091092387109E-02 -1.15559793017013E-01
9.39114825983154E+00 -8.08091092387109E-02 -1.15559793017013E-01
5.04014477815385E+00 7.29735885224413E+00 -1.15526459266245E-01
9.39131576137595E+00 7.29735885224413E+00 -1.15526459266245E-01
Cartesian forces (hart/bohr); max,rms= 6.95405E-04 2.13979E-04 (free atoms)
-7.58879127687935E-22 -4.89757826060164E-04 -1.57347405588880E-04
-7.58879127687935E-22 2.09959656203366E-04 4.33501493605411E-04
-7.58879127687935E-22 -4.89757826060164E-04 -1.57347405588880E-04
-7.58879127687935E-22 2.09959656203366E-04 4.33501493605411E-04
-7.58879127687935E-22 -3.68021876474900E-05 2.26002477431542E-04
-7.58879127687935E-22 -1.73031744204185E-06 1.08641654718288E-04
-7.58879127687935E-22 -3.68021876474900E-05 2.26002477431542E-04
-7.58879127687935E-22 -1.73031744204185E-06 1.08641654718288E-04
-7.58879127687935E-22 -1.17491107969821E-05 -2.13034941704326E-04
-7.58879127687935E-22 4.30897916053848E-04 -6.95405390407051E-04
-7.58879127687935E-22 -1.17491107969821E-05 -2.13034941704326E-04
-7.58879127687935E-22 4.30897916053848E-04 -6.95405390407051E-04
-7.58879127687935E-22 -3.32492497727211E-05 -3.17685407483937E-04
-7.58879127687935E-22 3.57221033411689E-04 2.31967428424609E-04
-7.58879127687935E-22 -3.32492497727211E-05 -3.17685407483937E-04
-7.58879127687935E-22 3.57221033411689E-04 2.31967428424609E-04
-7.58879127687935E-22 -4.81648837117203E-03 2.41285028122003E-04
-7.58879127687935E-22 4.46015099491252E-03 3.51699118436628E-05
-7.58879127687935E-22 -4.81648837117203E-03 2.41285028122003E-04
-7.58879127687935E-22 4.46015099491252E-03 3.51699118436628E-05
-7.05058387476426E-05 -1.49729414385783E-04 1.92344059781635E-05
7.05058387476426E-05 -1.49729414385783E-04 1.92344059781635E-05
-4.84667280004616E-05 1.15503145540781E-04 3.42181695411761E-05
4.84667280004616E-05 1.15503145540781E-04 3.42181695411761E-05
-7.05058387476426E-05 -1.49729414385783E-04 1.92344059781635E-05
7.05058387476426E-05 -1.49729414385783E-04 1.92344059781635E-05
-4.84667280004616E-05 1.15503145540781E-04 3.42181695411761E-05
4.84667280004616E-05 1.15503145540781E-04 3.42181695411761E-05
At the end of Broyden step 27, total energy= -9.30601153648371E+01 Ha.
BROYDEN STEP NUMBER 28
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.060122390343 -9.306E+01 3.784E-08 3.603E-02 4.979E-04
3.527E-04
ETOT 2 -93.060125370430 -2.980E-06 1.301E-08 2.573E-03 2.333E-04
3.361E-04
ETOT 3 -93.060125518740 -1.483E-07 7.928E-09 3.046E-04 4.181E-05
3.360E-04
ETOT 4 -93.060125564002 -4.526E-08 3.537E-09 2.891E-05 1.649E-05
3.366E-04
ETOT 5 -93.060125564966 -9.638E-10 4.306E-09 1.652E-05 3.319E-06
3.367E-04
ETOT 6 -93.060125566029 -1.062E-09 1.894E-09 1.865E-06 1.606E-06
3.360E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.606E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.27239229E-05 sigma(3 2)= 1.10808263E-07
sigma(2 2)= 1.73760378E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.42496627E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-4.05369322978991E-20 1.35662158841358E+00 1.13441677226133E+01
-4.05369322978991E-20 5.85741800783068E+00 1.13385866264706E+01
7.21573026976491E+00 1.35662158841358E+00 1.13441677226133E+01
7.21573026976491E+00 5.85741800783068E+00 1.13385866264706E+01
3.60786513488245E+00 4.33916158974109E-02 9.26179109704635E+00
3.60786513488245E+00 7.16756145373025E+00 9.25839292862374E+00
1.08235954046474E+01 4.33916158974109E-02 9.26179109704635E+00
1.08235954046474E+01 7.16756145373025E+00 9.25839292862374E+00
3.60786513488245E+00 3.60220004362069E+00 6.60959925011118E+00
3.60786513488245E+00 1.08196115735446E+01 6.79924133736983E+00
1.08235954046474E+01 3.60220004362069E+00 6.60959925011118E+00
1.08235954046474E+01 1.08196115735446E+01 6.79924133736983E+00
-4.05369322978991E-20 3.60707945125974E+00 4.07585242077544E+00
-4.05369322978991E-20 1.08226045877895E+01 4.21315610534110E+00
7.21573026976491E+00 3.60707945125974E+00 4.07585242077544E+00
7.21573026976491E+00 1.08226045877895E+01 4.21315610534110E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17559864856869E+00 -8.21245822687295E-02 -1.15283760944319E-01
2.17559864856869E+00 -8.21245822687295E-02 -1.15283760944319E-01
-2.17566327242003E+00 7.29852778433070E+00 -1.15132194005734E-01
2.17566327242003E+00 7.29852778433070E+00 -1.15132194005734E-01
5.04013162119622E+00 -8.21245822687295E-02 -1.15283760944319E-01
9.39132891833360E+00 -8.21245822687295E-02 -1.15283760944319E-01
5.04006699734487E+00 7.29852778433070E+00 -1.15132194005734E-01
9.39139354218495E+00 7.29852778433070E+00 -1.15132194005734E-01
Cartesian forces (hart/bohr); max,rms= 3.36032E-04 1.30363E-04 (free atoms)
-2.20620886233786E-22 -2.73902141459358E-04 -5.35784677740144E-05
-2.20620886233786E-22 2.06213049271169E-04 2.34810085853413E-04
-2.20620886233786E-22 -2.73902141459358E-04 -5.35784677740144E-05
-2.20620886233786E-22 2.06213049271169E-04 2.34810085853413E-04
-2.20620886233786E-22 -2.38557099798054E-04 6.63098412747504E-05
-2.20620886233786E-22 -1.65385059775502E-04 1.42980812345476E-05
-2.20620886233786E-22 -2.38557099798054E-04 6.63098412747504E-05
-2.20620886233786E-22 -1.65385059775502E-04 1.42980812345476E-05
-2.20620886233786E-22 2.64159532800635E-04 -1.99147352408624E-04
-2.20620886233786E-22 3.36031557560577E-04 -1.78924967869843E-04
-2.20620886233786E-22 2.64159532800635E-04 -1.99147352408624E-04
-2.20620886233786E-22 3.36031557560577E-04 -1.78924967869843E-04
-2.20620886233786E-22 3.85800711828421E-06 -1.14370418346726E-06
-2.20620886233786E-22 8.57590134663702E-05 8.75388097753749E-05
-2.20620886233786E-22 3.85800711828421E-06 -1.14370418346726E-06
-2.20620886233786E-22 8.57590134663702E-05 8.75388097753749E-05
-2.20620886233786E-22 -4.78934221556530E-03 2.30002940222646E-07
-2.20620886233786E-22 4.64346604107474E-03 1.97022476520022E-05
-2.20620886233786E-22 -4.78934221556530E-03 2.30002940222646E-07
-2.20620886233786E-22 4.64346604107474E-03 1.97022476520022E-05
-6.32052426375481E-05 -1.42094829030757E-04 1.32193825432590E-06
6.32052426375481E-05 -1.42094829030757E-04 1.32193825432590E-06
-5.97091796646946E-05 1.05944486683976E-04 3.63077349849312E-06
5.97091796646946E-05 1.05944486683976E-04 3.63077349849312E-06
-6.32052426375481E-05 -1.42094829030757E-04 1.32193825432590E-06
6.32052426375481E-05 -1.42094829030757E-04 1.32193825432590E-06
-5.97091796646946E-05 1.05944486683976E-04 3.63077349849312E-06
5.97091796646946E-05 1.05944486683976E-04 3.63077349849312E-06
At the end of Broyden step 28, total energy= -9.30601255660287E+01 Ha.
BROYDEN STEP NUMBER 29
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.060126794331 -9.306E+01 1.313E-08 2.314E-02 2.444E-04
2.957E-04
ETOT 2 -93.060128630506 -1.836E-06 6.426E-09 2.041E-03 1.787E-04
2.865E-04
ETOT 3 -93.060128750534 -1.200E-07 3.525E-09 1.887E-04 3.559E-05
2.882E-04
ETOT 4 -93.060128773778 -2.324E-08 1.232E-09 1.526E-05 1.347E-05
2.853E-04
ETOT 5 -93.060128774206 -4.288E-10 1.737E-09 7.606E-06 2.078E-06
2.851E-04
ETOT 6 -93.060128774782 -5.760E-10 6.312E-10 9.495E-07 1.170E-06
2.849E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.170E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.28404451E-05 sigma(3 2)= 2.54609911E-08
sigma(2 2)= 1.76486920E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.10916155E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
2.25471562592917E-20 1.35502416483918E+00 1.13431296032558E+01
2.25471562592917E-20 5.85869136123502E+00 1.13397721849485E+01
7.21573026976491E+00 1.35502416483918E+00 1.13431296032558E+01
7.21573026976491E+00 5.85869136123502E+00 1.13397721849485E+01
3.60786513488245E+00 4.33003628534522E-02 9.26103271088930E+00
3.60786513488245E+00 7.16745704207907E+00 9.25667137567894E+00
1.08235954046474E+01 4.33003628534523E-02 9.26103271088930E+00
1.08235954046474E+01 7.16745704207907E+00 9.25667137567894E+00
3.60786513488245E+00 3.60172242124470E+00 6.60829405175282E+00
3.60786513488245E+00 1.08209306814725E+01 6.79663301178546E+00
1.08235954046474E+01 3.60172242124470E+00 6.60829405175282E+00
1.08235954046474E+01 1.08209306814725E+01 6.79663301178546E+00
2.25471562592917E-20 3.60692482340645E+00 4.07497904874368E+00
2.25471562592917E-20 1.08234308536352E+01 4.21240351187105E+00
7.21573026976491E+00 3.60692482340645E+00 4.07497904874368E+00
7.21573026976491E+00 1.08234308536352E+01 4.21240351187105E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17584660691890E+00 -8.30723703277233E-02 -1.15048183981903E-01
2.17584660691890E+00 -8.30723703277233E-02 -1.15048183981903E-01
-2.17588377715502E+00 7.29935689624285E+00 -1.14851962043884E-01
2.17588377715502E+00 7.29935689624285E+00 -1.14851962043884E-01
5.03988366284600E+00 -8.30723703277233E-02 -1.15048183981903E-01
9.39157687668381E+00 -8.30723703277233E-02 -1.15048183981903E-01
5.03984649260989E+00 7.29935689624285E+00 -1.14851962043884E-01
9.39161404691993E+00 7.29935689624285E+00 -1.14851962043884E-01
Cartesian forces (hart/bohr); max,rms= 2.84935E-04 9.07488E-05 (free atoms)
2.87977021827390E-22 -3.05714936240403E-05 -2.84917512628929E-06
2.87977021827390E-22 5.24752950748284E-05 9.55854284469721E-05
2.87977021827390E-22 -3.05714936240403E-05 -2.84917512628929E-06
2.87977021827390E-22 5.24752950748284E-05 9.55854284469721E-05
2.87977021827390E-22 -2.69433650848738E-04 5.73189146667943E-06
2.87977021827390E-22 -1.05687869919049E-04 3.38894772408653E-05
2.87977021827390E-22 -2.69433650848738E-04 5.73189146667943E-06
2.87977021827390E-22 -1.05687869919049E-04 3.38894772408653E-05
2.87977021827390E-22 2.84934827282374E-04 -1.19453529954836E-04
2.87977021827390E-22 1.89063791460945E-04 6.90307756854893E-05
2.87977021827390E-22 2.84934827282374E-04 -1.19453529954836E-04
2.87977021827390E-22 1.89063791460945E-04 6.90307756854893E-05
2.87977021827390E-22 3.15799945958408E-05 4.18119987451164E-05
2.87977021827390E-22 -4.49869250617271E-06 2.88809843133447E-05
2.87977021827390E-22 3.15799945958408E-05 4.18119987451164E-05
2.87977021827390E-22 -4.49869250617271E-06 2.88809843133447E-05
2.87977021827390E-22 -4.79516136517511E-03 -1.25511199352800E-04
2.87977021827390E-22 4.71232198768914E-03 -1.03729446113626E-05
2.87977021827390E-22 -4.79516136517511E-03 -1.25511199352800E-04
2.87977021827390E-22 4.71232198768914E-03 -1.03729446113626E-05
-4.28510989687761E-05 -1.28185412499476E-04 -3.25323408685224E-06
4.28510989687761E-05 -1.28185412499476E-04 -3.25323408685224E-06
-4.58838034875635E-05 9.56740004844648E-05 -5.11861933973696E-06
4.58838034875635E-05 9.56740004844648E-05 -5.11861933973696E-06
-4.28510989687761E-05 -1.28185412499476E-04 -3.25323408685224E-06
4.28510989687761E-05 -1.28185412499476E-04 -3.25323408685224E-06
-4.58838034875635E-05 9.56740004844648E-05 -5.11861933973696E-06
4.58838034875635E-05 9.56740004844648E-05 -5.11861933973696E-06
At the end of Broyden step 29, total energy= -9.30601287747824E+01 Ha.
BROYDEN STEP NUMBER 30
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.060129213467 -9.306E+01 2.511E-09 4.088E-03 8.867E-05
2.290E-04
ETOT 2 -93.060129593438 -3.800E-07 1.385E-09 3.784E-04 8.479E-05
2.137E-04
ETOT 3 -93.060129615893 -2.246E-08 7.166E-10 4.110E-05 1.625E-05
2.166E-04
ETOT 4 -93.060129621329 -5.435E-09 2.636E-10 3.243E-06 5.019E-06
2.122E-04
ETOT 5 -93.060129621437 -1.082E-10 3.606E-10 1.260E-06 1.086E-06
2.120E-04
ETOT 6 -93.060129621555 -1.184E-10 1.374E-10 1.633E-07 5.099E-07
2.115E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 5.099E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.28692225E-05 sigma(3 2)= -8.81881822E-08
sigma(2 2)= 1.77691922E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.67489303E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
6.65718543481100E-21 1.35439052069693E+00 1.13428372375711E+01
6.65718543481100E-21 5.85936641749493E+00 1.13402822378164E+01
7.21573026976491E+00 1.35439052069693E+00 1.13428372375711E+01
7.21573026976491E+00 5.85936641749493E+00 1.13402822378164E+01
3.60786513488245E+00 4.30185883022915E-02 9.26063009737780E+00
3.60786513488245E+00 7.16708243580228E+00 9.25587317505380E+00
1.08235954046474E+01 4.30185883022915E-02 9.26063009737780E+00
1.08235954046474E+01 7.16708243580228E+00 9.25587317505380E+00
3.60786513488245E+00 3.60198715333646E+00 6.60762377565965E+00
3.60786513488245E+00 1.08215228446660E+01 6.79600907767922E+00
1.08235954046474E+01 3.60198715333646E+00 6.60762377565965E+00
1.08235954046474E+01 1.08215228446660E+01 6.79600907767922E+00
6.65718543481100E-21 3.60691050413916E+00 4.07492449271940E+00
6.65718543481099E-21 1.08235237338945E+01 4.21213864091091E+00
7.21573026976491E+00 3.60691050413916E+00 4.07492449271940E+00
7.21573026976491E+00 1.08235237338945E+01 4.21213864091091E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17598854423880E+00 -8.35209592012831E-02 -1.14962952666591E-01
2.17598854423880E+00 -8.35209592012831E-02 -1.14962952666591E-01
-2.17603139958972E+00 7.29973329048785E+00 -1.14762342306658E-01
2.17603139958972E+00 7.29973329048785E+00 -1.14762342306658E-01
5.03974172552611E+00 -8.35209592012831E-02 -1.14962952666591E-01
9.39171881400371E+00 -8.35209592012831E-02 -1.14962952666591E-01
5.03969887017519E+00 7.29973329048785E+00 -1.14762342306658E-01
9.39176166935462E+00 7.29973329048785E+00 -1.14762342306658E-01
Cartesian forces (hart/bohr); max,rms= 2.11475E-04 6.80272E-05 (free atoms)
3.33117449540998E-22 6.09220031497393E-05 1.38039066985929E-06
3.33117449540998E-22 -3.60029876169529E-05 4.66878547115081E-05
3.33117449540998E-22 6.09220031497393E-05 1.38039066985929E-06
3.33117449540998E-22 -3.60029876169529E-05 4.66878547115081E-05
3.33117449540998E-22 -1.92174255360238E-04 6.13334534828039E-06
3.33117449540998E-22 -2.57638935835879E-05 6.37290066481602E-05
3.33117449540998E-22 -1.92174255360238E-04 6.13334534828039E-06
3.33117449540998E-22 -2.57638935835879E-05 6.37290066481602E-05
3.33117449540998E-22 2.11474503538271E-04 -5.82843205907772E-05
3.33117449540998E-22 8.82169572896837E-05 1.06872547494486E-04
3.33117449540998E-22 2.11474503538271E-04 -5.82843205907772E-05
3.33117449540998E-22 8.82169572896837E-05 1.06872547494486E-04
3.33117449540998E-22 3.94374837361626E-05 8.99934671014834E-07
3.33117449540998E-22 -6.77590187686858E-06 2.73835267690038E-05
3.33117449540998E-22 3.94374837361626E-05 8.99934671014834E-07
3.33117449540998E-22 -6.77590187686858E-06 2.73835267690038E-05
3.33117449540998E-22 -4.80406210647919E-03 -1.59042986052280E-04
3.33117449540998E-22 4.72199128739327E-03 -3.15609603138103E-05
3.33117449540998E-22 -4.80406210647919E-03 -1.59042986052280E-04
3.33117449540998E-22 4.72199128739327E-03 -3.15609603138103E-05
-2.76710929207810E-05 -1.18887881861938E-04 6.89267487720402E-08
2.76710929207810E-05 -1.18887881861938E-04 6.89267487720402E-08
-3.11268232237057E-05 9.02563367667962E-05 -2.16809642649483E-06
3.11268232237057E-05 9.02563367667962E-05 -2.16809642649483E-06
-2.76710929207810E-05 -1.18887881861938E-04 6.89267487720402E-08
2.76710929207810E-05 -1.18887881861938E-04 6.89267487720402E-08
-3.11268232237057E-05 9.02563367667962E-05 -2.16809642649483E-06
3.11268232237057E-05 9.02563367667962E-05 -2.16809642649483E-06
At the end of Broyden step 30, total energy= -9.30601296215551E+01 Ha.
BROYDEN STEP NUMBER 31
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.060129979503 -9.306E+01 9.633E-10 1.455E-03 1.101E-04
1.729E-04
ETOT 2 -93.060130170385 -1.909E-07 6.122E-10 1.065E-04 6.898E-05
1.237E-04
ETOT 3 -93.060130177790 -7.405E-09 3.291E-10 1.900E-05 1.119E-05
1.261E-04
ETOT 4 -93.060130180788 -2.998E-09 9.648E-11 1.466E-06 3.999E-06
1.221E-04
ETOT 5 -93.060130180863 -7.564E-11 1.562E-10 4.888E-07 1.045E-06
1.219E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.045E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.28538931E-05 sigma(3 2)= -1.90034968E-07
sigma(2 2)= 1.78238332E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.60247088E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-1.22382453539094E-21 1.35418863962484E+00 1.13427156437744E+01
-1.22382453539094E-21 5.85962187469187E+00 1.13405753985254E+01
7.21573026976491E+00 1.35418863962484E+00 1.13427156437744E+01
7.21573026976491E+00 5.85962187469187E+00 1.13405753985254E+01
3.60786513488245E+00 4.25497168710491E-02 9.26048124662752E+00
3.60786513488245E+00 7.16688606410163E+00 9.25564483622966E+00
1.08235954046474E+01 4.25497168710491E-02 9.26048124662752E+00
1.08235954046474E+01 7.16688606410163E+00 9.25564483622966E+00
3.60786513488245E+00 3.60247686175397E+00 6.60727242062869E+00
3.60786513488245E+00 1.08219288449074E+01 6.79590129277421E+00
1.08235954046474E+01 3.60247686175397E+00 6.60727242062869E+00
1.08235954046474E+01 1.08219288449074E+01 6.79590129277421E+00
-1.22382453539094E-21 3.60696908749160E+00 4.07494419016854E+00
-1.22382453539094E-21 1.08235430294201E+01 4.21207188142095E+00
7.21573026976491E+00 3.60696908749160E+00 4.07494419016854E+00
7.21573026976491E+00 1.08235430294201E+01 4.21207188142095E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17609595607757E+00 -8.39089851418098E-02 -1.14931279703565E-01
2.17609595607757E+00 -8.39089851418098E-02 -1.14931279703565E-01
-2.17614732939765E+00 7.30004231909539E+00 -1.14732298724224E-01
2.17614732939765E+00 7.30004231909539E+00 -1.14732298724224E-01
5.03963431368733E+00 -8.39089851418098E-02 -1.14931279703565E-01
9.39182622584249E+00 -8.39089851418098E-02 -1.14931279703565E-01
5.03958294036726E+00 7.30004231909539E+00 -1.14732298724224E-01
9.39187759916257E+00 7.30004231909539E+00 -1.14732298724224E-01
Cartesian forces (hart/bohr); max,rms= 1.21857E-04 5.08880E-05 (free atoms)
1.56632557419863E-22 7.92752474625776E-05 -7.61416934302966E-06
1.56632557419863E-22 -7.25699370743864E-05 2.48234126751100E-05
1.56632557419863E-22 7.92752474625776E-05 -7.61416934302966E-06
1.56632557419863E-22 -7.25699370743864E-05 2.48234126751100E-05
1.56632557419863E-22 -6.98646680389132E-05 1.47276876422340E-05
1.56632557419863E-22 3.31276178676805E-05 7.63750648108977E-05
1.56632557419863E-22 -6.98646680389132E-05 1.47276876422340E-05
1.56632557419863E-22 3.31276178676805E-05 7.63750648108977E-05
1.56632557419863E-22 1.21857288521326E-04 -6.08863170973585E-06
1.56632557419863E-22 1.85151245585094E-06 9.73408070485965E-05
1.56632557419863E-22 1.21857288521326E-04 -6.08863170973585E-06
1.56632557419863E-22 1.85151245585094E-06 9.73408070485965E-05
1.56632557419863E-22 3.82386229342323E-05 -2.97550589602412E-05
1.56632557419863E-22 -2.97723698647851E-06 3.34370047377784E-05
1.56632557419863E-22 3.82386229342323E-05 -2.97550589602412E-05
1.56632557419863E-22 -2.97723698647851E-06 3.34370047377784E-05
1.56632557419863E-22 -4.81092574909520E-03 -1.73790567711528E-04
1.56632557419863E-22 4.73163187482602E-03 -4.96706292332351E-05
1.56632557419863E-22 -4.81092574909520E-03 -1.73790567711528E-04
1.56632557419863E-22 4.73163187482602E-03 -4.96706292332351E-05
-1.42453180013510E-05 -1.11640937226274E-04 6.32959153411170E-06
1.42453180013510E-05 -1.11640937226274E-04 6.32959153411170E-06
-1.75407273904936E-05 8.68186507899202E-05 3.77794848746480E-06
1.75407273904936E-05 8.68186507899202E-05 3.77794848746480E-06
-1.42453180013510E-05 -1.11640937226274E-04 6.32959153411170E-06
1.42453180013510E-05 -1.11640937226274E-04 6.32959153411170E-06
-1.75407273904936E-05 8.68186507899202E-05 3.77794848746480E-06
1.75407273904936E-05 8.68186507899202E-05 3.77794848746480E-06
At the end of Broyden step 31, total energy= -9.30601301808635E+01 Ha.
BROYDEN STEP NUMBER 32
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.060130433753 -9.306E+01 1.012E-09 1.700E-03 1.400E-04
1.825E-04
ETOT 2 -93.060130693456 -2.597E-07 8.185E-10 9.149E-05 8.657E-05
9.594E-05
ETOT 3 -93.060130701471 -8.015E-09 4.823E-10 1.862E-05 1.278E-05
1.087E-04
ETOT 4 -93.060130705210 -3.739E-09 1.242E-10 1.338E-06 4.923E-06
1.062E-04
ETOT 5 -93.060130705314 -1.043E-10 2.345E-10 4.249E-07 1.335E-06
1.049E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.335E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.28099981E-05 sigma(3 2)= -2.78612451E-07
sigma(2 2)= 1.78323783E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.03145347E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
5.33876902284898E-21 1.35429056069617E+00 1.13425803341240E+01
5.33876902284898E-21 5.85952545532143E+00 1.13407294859161E+01
7.21573026976491E+00 1.35429056069617E+00 1.13425803341240E+01
7.21573026976491E+00 5.85952545532143E+00 1.13407294859161E+01
3.60786513488245E+00 4.19161818753114E-02 9.26052077491540E+00
3.60786513488245E+00 7.16692537344990E+00 9.25585219313951E+00
1.08235954046474E+01 4.19161818753114E-02 9.26052077491540E+00
1.08235954046474E+01 7.16692537344990E+00 9.25585219313951E+00
3.60786513488245E+00 3.60313609717416E+00 6.60709394730762E+00
3.60786513488245E+00 1.08222680114805E+01 6.79601017061014E+00
1.08235954046474E+01 3.60313609717416E+00 6.60709394730762E+00
1.08235954046474E+01 1.08222680114805E+01 6.79601017061014E+00
5.33876902284899E-21 3.60709934236128E+00 4.07485662403370E+00
5.33876902284899E-21 1.08236130204161E+01 4.21215478432580E+00
7.21573026976491E+00 3.60709934236128E+00 4.07485662403370E+00
7.21573026976491E+00 1.08236130204161E+01 4.21215478432580E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17619308767350E+00 -8.44191583204172E-02 -1.14926978908075E-01
2.17619308767350E+00 -8.44191583204172E-02 -1.14926978908075E-01
-2.17625249474765E+00 7.30044028150881E+00 -1.14730418613182E-01
2.17625249474765E+00 7.30044028150881E+00 -1.14730418613182E-01
5.03953718209141E+00 -8.44191583204172E-02 -1.14926978908075E-01
9.39192335743840E+00 -8.44191583204172E-02 -1.14926978908075E-01
5.03947777501726E+00 7.30044028150881E+00 -1.14730418613182E-01
9.39198276451255E+00 7.30044028150881E+00 -1.14730418613182E-01
Cartesian forces (hart/bohr); max,rms= 1.04871E-04 4.67212E-05 (free atoms)
1.64180580509409E-23 4.63985078490732E-05 -2.00393248101771E-05
1.64180580509409E-23 -6.53005790826052E-05 1.61956087573831E-05
1.64180580509409E-23 4.63985078490732E-05 -2.00393248101771E-05
1.64180580509409E-23 -6.53005790826052E-05 1.61956087573831E-05
1.64180580509409E-23 8.64909965567591E-05 1.76779184011428E-05
1.64180580509409E-23 6.87156947721202E-05 6.97362600447696E-05
1.64180580509409E-23 8.64909965567591E-05 1.76779184011428E-05
1.64180580509409E-23 6.87156947721202E-05 6.97362600447696E-05
1.64180580509409E-23 2.44107860073054E-05 4.34262329977913E-05
1.64180580509409E-23 -7.85363867561501E-05 7.30469913884019E-05
1.64180580509409E-23 2.44107860073054E-05 4.34262329977913E-05
1.64180580509409E-23 -7.85363867561501E-05 7.30469913884019E-05
1.64180580509409E-23 2.91345111723904E-05 -3.32517117988794E-05
1.64180580509409E-23 -7.97147334175508E-06 3.59635505399934E-05
1.64180580509409E-23 2.91345111723904E-05 -3.32517117988794E-05
1.64180580509409E-23 -7.97147334175508E-06 3.59635505399934E-05
1.64180580509409E-23 -4.81930414135657E-03 -1.84917486534375E-04
1.64180580509409E-23 4.75741474847015E-03 -6.82922886928046E-05
1.64180580509409E-23 -4.81930414135657E-03 -1.84917486534375E-04
1.64180580509409E-23 4.75741474847015E-03 -6.82922886928046E-05
1.17388590560305E-08 -1.04870878598428E-04 1.43544600553815E-05
-1.17388590560305E-08 -1.04870878598428E-04 1.43544600553815E-05
-3.33758756049331E-06 8.41445464530720E-05 1.08726647979955E-05
3.33758756049331E-06 8.41445464530720E-05 1.08726647979955E-05
1.17388590560305E-08 -1.04870878598428E-04 1.43544600553815E-05
-1.17388590560305E-08 -1.04870878598428E-04 1.43544600553815E-05
-3.33758756049331E-06 8.41445464530720E-05 1.08726647979955E-05
3.33758756049331E-06 8.41445464530720E-05 1.08726647979955E-05
At the end of Broyden step 32, total energy= -9.30601307053143E+01 Ha.
BROYDEN STEP NUMBER 33
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.060130886159 -9.306E+01 9.071E-10 1.495E-03 9.740E-05
1.839E-04
ETOT 2 -93.060131088276 -2.021E-07 7.489E-10 8.624E-05 7.905E-05
1.907E-04
ETOT 3 -93.060131094973 -6.698E-09 4.391E-10 1.597E-05 1.203E-05
1.897E-04
ETOT 4 -93.060131097868 -2.895E-09 1.148E-10 1.244E-06 3.480E-06
1.931E-04
ETOT 5 -93.060131097954 -8.599E-11 2.164E-10 3.345E-07 1.249E-06
1.933E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.249E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.27623256E-05 sigma(3 2)= -3.11025516E-07
sigma(2 2)= 1.78090432E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.19818908E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-6.99828523260386E-22 1.35455359581034E+00 1.13425052276736E+01
-6.99828523260387E-22 5.85917467258317E+00 1.13408271729569E+01
7.21573026976491E+00 1.35455359581034E+00 1.13425052276736E+01
7.21573026976491E+00 5.85917467258317E+00 1.13408271729569E+01
3.60786513488245E+00 4.14800113769521E-02 9.26075232131920E+00
3.60786513488245E+00 7.16718678507733E+00 9.25643156651243E+00
1.08235954046474E+01 4.14800113769521E-02 9.26075232131920E+00
1.08235954046474E+01 7.16718678507733E+00 9.25643156651243E+00
3.60786513488245E+00 3.60369231095261E+00 6.60718411482591E+00
3.60786513488245E+00 1.08224010290027E+01 6.79627546203659E+00
1.08235954046474E+01 3.60369231095261E+00 6.60718411482591E+00
1.08235954046474E+01 1.08224010290027E+01 6.79627546203659E+00
-6.99828523260385E-22 3.60725244091977E+00 4.07471364542611E+00
-6.99828523260386E-22 1.08237114621581E+01 4.21235932480215E+00
7.21573026976491E+00 3.60725244091977E+00 4.07471364542611E+00
7.21573026976491E+00 1.08237114621581E+01 4.21235932480215E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17625075246257E+00 -8.49075798560539E-02 -1.14926839247352E-01
2.17625075246257E+00 -8.49075798560539E-02 -1.14926839247352E-01
-2.17631570461554E+00 7.30081497302032E+00 -1.14735086679413E-01
2.17631570461554E+00 7.30081497302032E+00 -1.14735086679413E-01
5.03947951730233E+00 -8.49075798560539E-02 -1.14926839247352E-01
9.39198102222749E+00 -8.49075798560539E-02 -1.14926839247352E-01
5.03941456514937E+00 7.30081497302032E+00 -1.14735086679413E-01
9.39204597438045E+00 7.30081497302032E+00 -1.14735086679413E-01
Cartesian forces (hart/bohr); max,rms= 1.93250E-04 5.37477E-05 (free atoms)
5.63369081478080E-23 -8.05080396890170E-06 -2.52220503868655E-05
5.63369081478080E-23 -2.54585413102239E-05 1.85645651255372E-05
5.63369081478080E-23 -8.05080396890170E-06 -2.52220503868655E-05
5.63369081478080E-23 -2.54585413102239E-05 1.85645651255372E-05
5.63369081478080E-23 1.93250137685055E-04 6.02785667619613E-06
5.63369081478080E-23 6.57303480998180E-05 4.90474549803381E-05
5.63369081478080E-23 1.93250137685055E-04 6.02785667619613E-06
5.63369081478080E-23 6.57303480998180E-05 4.90474549803381E-05
5.63369081478080E-23 -3.46242953652689E-05 6.78560408719439E-05
5.63369081478080E-23 -1.13991710371640E-04 5.16702410892698E-05
5.63369081478080E-23 -3.46242953652689E-05 6.78560408719439E-05
5.63369081478080E-23 -1.13991710371640E-04 5.16702410892698E-05
5.63369081478080E-23 1.53660517633843E-05 -9.17318929372115E-06
5.63369081478080E-23 -2.06352894121961E-05 3.32956260540054E-05
5.63369081478080E-23 1.53660517633843E-05 -9.17318929372115E-06
5.63369081478080E-23 -2.06352894121961E-05 3.32956260540054E-05
5.63369081478080E-23 -4.82774873874893E-03 -1.86119081284753E-04
5.63369081478080E-23 4.79190922077555E-03 -7.85704040521823E-05
5.63369081478080E-23 -4.82774873874893E-03 -1.86119081284753E-04
5.63369081478080E-23 4.79190922077555E-03 -7.85704040521823E-05
8.94741448975200E-06 -9.97556041643278E-05 2.03266525527014E-05
-8.94741448975200E-06 -9.97556041643278E-05 2.03266525527014E-05
5.66752796177507E-06 8.18824145910016E-05 1.59848175574145E-05
-5.66752796177507E-06 8.18824145910016E-05 1.59848175574145E-05
8.94741448975200E-06 -9.97556041643278E-05 2.03266525527014E-05
-8.94741448975200E-06 -9.97556041643278E-05 2.03266525527014E-05
5.66752796177507E-06 8.18824145910016E-05 1.59848175574145E-05
-5.66752796177507E-06 8.18824145910016E-05 1.59848175574145E-05
At the end of Broyden step 33, total energy= -9.30601310979541E+01 Ha.
BROYDEN STEP NUMBER 34
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.060131180889 -9.306E+01 8.639E-10 2.448E-03 8.538E-05
2.468E-04
ETOT 2 -93.060131498941 -3.181E-07 1.088E-09 1.449E-04 1.009E-04
2.472E-04
ETOT 3 -93.060131511175 -1.223E-08 5.796E-10 2.354E-05 1.632E-05
2.471E-04
ETOT 4 -93.060131515171 -3.995E-09 1.539E-10 1.837E-06 5.098E-06
2.494E-04
ETOT 5 -93.060131515278 -1.073E-10 2.683E-10 6.170E-07 1.417E-06
2.494E-04
ETOT 6 -93.060131515338 -6.021E-11 7.178E-11 4.951E-08 5.091E-07
2.496E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 5.091E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.27219344E-05 sigma(3 2)= -3.02480452E-07
sigma(2 2)= 1.77733169E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.30316948E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.99643962289675E-21 1.35483840652658E+00 1.13424130864974E+01
1.99643962289674E-21 5.85873099904941E+00 1.13409520497059E+01
7.21573026976491E+00 1.35483840652658E+00 1.13424130864974E+01
7.21573026976491E+00 5.85873099904941E+00 1.13409520497059E+01
3.60786513488245E+00 4.12934719915294E-02 9.26105116135916E+00
3.60786513488245E+00 7.16756842943464E+00 9.25719650360131E+00
1.08235954046474E+01 4.12934719915294E-02 9.26105116135916E+00
1.08235954046474E+01 7.16756842943464E+00 9.25719650360131E+00
3.60786513488245E+00 3.60421081396178E+00 6.60740383458211E+00
3.60786513488245E+00 1.08223888797201E+01 6.79664212092885E+00
1.08235954046474E+01 3.60421081396178E+00 6.60740383458211E+00
1.08235954046474E+01 1.08223888797201E+01 6.79664212092885E+00
1.99643962289674E-21 3.60743020636113E+00 4.07453710183169E+00
1.99643962289674E-21 1.08238068542444E+01 4.21264395961275E+00
7.21573026976491E+00 3.60743020636113E+00 4.07453710183169E+00
7.21573026976491E+00 1.08238068542444E+01 4.21264395961275E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17629286789573E+00 -8.55288457669599E-02 -1.14903261916386E-01
2.17629286789573E+00 -8.55288457669599E-02 -1.14903261916386E-01
-2.17636581275043E+00 7.30129562930435E+00 -1.14721933215175E-01
2.17636581275043E+00 7.30129562930435E+00 -1.14721933215175E-01
5.03943740186918E+00 -8.55288457669599E-02 -1.14903261916386E-01
9.39202313766063E+00 -8.55288457669599E-02 -1.14903261916386E-01
5.03936445701448E+00 7.30129562930435E+00 -1.14721933215175E-01
9.39209608251533E+00 7.30129562930435E+00 -1.14721933215175E-01
Cartesian forces (hart/bohr); max,rms= 2.49630E-04 6.00473E-05 (free atoms)
2.62039001190906E-23 -6.03529936987485E-05 -1.92582456569167E-05
2.62039001190906E-23 2.53295027320996E-05 2.44571805718405E-05
2.62039001190906E-23 -6.03529936987485E-05 -1.92582456569167E-05
2.62039001190906E-23 2.53295027320996E-05 2.44571805718405E-05
2.62039001190906E-23 2.49629969039105E-04 -2.02672206823830E-05
2.62039001190906E-23 4.00976239588928E-05 2.56275994313247E-05
2.62039001190906E-23 2.49629969039105E-04 -2.02672206823830E-05
2.62039001190906E-23 4.00976239588928E-05 2.56275994313247E-05
2.62039001190906E-23 -6.66328233887444E-05 7.50831990726859E-05
2.62039001190906E-23 -1.13502076752390E-04 3.36873573159849E-05
2.62039001190906E-23 -6.66328233887444E-05 7.50831990726859E-05
2.62039001190906E-23 -1.13502076752390E-04 3.36873573159849E-05
2.62039001190906E-23 -2.38632176972303E-06 2.75696993256809E-05
2.62039001190906E-23 -3.53240406627668E-05 2.85945582326755E-05
2.62039001190906E-23 -2.38632176972303E-06 2.75696993256809E-05
2.62039001190906E-23 -3.53240406627668E-05 2.85945582326755E-05
2.62039001190906E-23 -4.84094802782557E-03 -1.77754614748911E-04
2.62039001190906E-23 4.83500511363804E-03 -8.39728706371032E-05
2.62039001190906E-23 -4.84094802782557E-03 -1.77754614748911E-04
2.62039001190906E-23 4.83500511363804E-03 -8.39728706371032E-05
1.46179786395724E-05 -9.40275973051828E-05 2.39162196986173E-05
-1.46179786395724E-05 -9.40275973051828E-05 2.39162196986173E-05
1.21926653697552E-05 7.85696346700860E-05 1.92004591889434E-05
-1.21926653697552E-05 7.85696346700861E-05 1.92004591889434E-05
1.46179786395724E-05 -9.40275973051828E-05 2.39162196986173E-05
-1.46179786395724E-05 -9.40275973051828E-05 2.39162196986173E-05
1.21926653697552E-05 7.85696346700860E-05 1.92004591889434E-05
-1.21926653697552E-05 7.85696346700860E-05 1.92004591889434E-05
At the end of Broyden step 34, total energy= -9.30601315153381E+01 Ha.
BROYDEN STEP NUMBER 35
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.060131014294 -9.306E+01 1.267E-09 8.441E-03 1.575E-04
2.657E-04
ETOT 2 -93.060132105552 -1.091E-06 2.747E-09 4.791E-04 1.869E-04
2.590E-04
ETOT 3 -93.060132149410 -4.386E-08 1.451E-09 7.349E-05 3.078E-05
2.601E-04
ETOT 4 -93.060132161624 -1.221E-08 4.031E-10 5.424E-06 1.011E-05
2.619E-04
ETOT 5 -93.060132161911 -2.865E-10 6.733E-10 2.230E-06 2.400E-06
2.618E-04
ETOT 6 -93.060132162086 -1.753E-10 1.887E-10 1.816E-07 9.013E-07
2.619E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 9.013E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.26883425E-05 sigma(3 2)= -2.57440970E-07
sigma(2 2)= 1.77322159E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.27929630E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.17544124486037E-21 1.35509736431858E+00 1.13422193571833E+01
1.17544124486037E-21 5.85820796941142E+00 1.13412450214152E+01
7.21573026976491E+00 1.35509736431858E+00 1.13422193571833E+01
7.21573026976491E+00 5.85820796941142E+00 1.13412450214152E+01
3.60786513488245E+00 4.14053456194335E-02 9.26138293640472E+00
3.60786513488245E+00 7.16810890973308E+00 9.25824811697336E+00
1.08235954046474E+01 4.14053456194335E-02 9.26138293640472E+00
1.08235954046474E+01 7.16810890973308E+00 9.25824811697336E+00
3.60786513488245E+00 3.60491162630319E+00 6.60773580953186E+00
3.60786513488245E+00 1.08222598524154E+01 6.79720250783150E+00
1.08235954046474E+01 3.60491162630319E+00 6.60773580953186E+00
1.08235954046474E+01 1.08222598524154E+01 6.79720250783150E+00
1.17544124486037E-21 3.60768832862464E+00 4.07432125254863E+00
1.17544124486037E-21 1.08238826976831E+01 4.21306729761940E+00
7.21573026976491E+00 3.60768832862464E+00 4.07432125254863E+00
7.21573026976491E+00 1.08238826976831E+01 4.21306729761940E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17635075152361E+00 -8.66624139529638E-02 -1.14813523377693E-01
2.17635075152361E+00 -8.66624139529638E-02 -1.14813523377693E-01
-2.17644158545360E+00 7.30218632047896E+00 -1.14656278997461E-01
2.17644158545360E+00 7.30218632047896E+00 -1.14656278997461E-01
5.03937951824129E+00 -8.66624139529638E-02 -1.14813523377693E-01
9.39208102128852E+00 -8.66624139529638E-02 -1.14813523377693E-01
5.03928868431131E+00 7.30218632047896E+00 -1.14656278997461E-01
9.39217185521851E+00 7.30218632047896E+00 -1.14656278997461E-01
Cartesian forces (hart/bohr); max,rms= 2.61926E-04 6.38701E-05 (free atoms)
3.24963812074404E-23 -1.02650303367620E-04 4.01325283592242E-06
3.24963812074404E-23 8.19739749463053E-05 2.90594139095111E-05
3.24963812074404E-23 -1.02650303367620E-04 4.01325283592242E-06
3.24963812074404E-23 8.19739749463053E-05 2.90594139095111E-05
3.24963812074404E-23 2.61925828991954E-04 -6.80522626834354E-05
3.24963812074404E-23 -2.93057893084206E-06 3.79227873663987E-06
3.24963812074404E-23 2.61925828991954E-04 -6.80522626834354E-05
3.24963812074404E-23 -2.93057893084206E-06 3.79227873663988E-06
3.24963812074404E-23 -8.66744178827756E-05 6.99301533735948E-05
3.24963812074404E-23 -7.99512338870425E-05 1.26209189667022E-05
3.24963812074404E-23 -8.66744178827756E-05 6.99301533735948E-05
3.24963812074404E-23 -7.99512338870425E-05 1.26209189667022E-05
3.24963812074404E-23 -2.87787032362849E-05 7.12088751327945E-05
3.24963812074404E-23 -4.97145360475657E-05 2.57169953704689E-05
3.24963812074404E-23 -2.87787032362849E-05 7.12088751327945E-05
3.24963812074404E-23 -4.97145360475657E-05 2.57169953704689E-05
3.24963812074404E-23 -4.86824863087914E-03 -1.54114593993363E-04
3.24963812074404E-23 4.89873733283668E-03 -8.74674284156214E-05
3.24963812074404E-23 -4.86824863087914E-03 -1.54114593993363E-04
3.24963812074404E-23 4.89873733283668E-03 -8.74674284156214E-05
1.94280845369740E-05 -8.27971916804614E-05 2.54238239143048E-05
-1.94280845369740E-05 -8.27971916804614E-05 2.54238239143048E-05
1.95888490822462E-05 7.09528254086294E-05 2.12223744690881E-05
-1.95888490822462E-05 7.09528254086294E-05 2.12223744690881E-05
1.94280845369740E-05 -8.27971916804614E-05 2.54238239143048E-05
-1.94280845369740E-05 -8.27971916804614E-05 2.54238239143048E-05
1.95888490822462E-05 7.09528254086294E-05 2.12223744690881E-05
-1.95888490822462E-05 7.09528254086294E-05 2.12223744690881E-05
At the end of Broyden step 35, total energy= -9.30601321620858E+01 Ha.
BROYDEN STEP NUMBER 36
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.060129386687 -9.306E+01 2.915E-09 2.647E-02 2.827E-04
3.655E-04
ETOT 2 -93.060132935161 -3.548E-06 8.340E-09 1.394E-03 3.379E-04
2.026E-04
ETOT 3 -93.060133077906 -1.427E-07 4.072E-09 2.176E-04 5.566E-05
2.056E-04
ETOT 4 -93.060133114790 -3.688E-08 1.158E-09 1.489E-05 1.770E-05
2.066E-04
ETOT 5 -93.060133115604 -8.138E-10 1.844E-09 7.215E-06 4.032E-06
2.064E-04
ETOT 6 -93.060133116154 -5.496E-10 5.386E-10 5.587E-07 1.583E-06
2.062E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.583E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.26793634E-05 sigma(3 2)= -1.73306291E-07
sigma(2 2)= 1.76986692E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.40395470E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-2.79192348682330E-23 1.35518895961369E+00 1.13418159952585E+01
-2.79192348682330E-23 5.85776496992849E+00 1.13418110564633E+01
7.21573026976491E+00 1.35518895961369E+00 1.13418159952585E+01
7.21573026976491E+00 5.85776496992849E+00 1.13418110564633E+01
3.60786513488245E+00 4.20306275159186E-02 9.26154340307620E+00
3.60786513488245E+00 7.16875094327070E+00 9.25946999896860E+00
1.08235954046474E+01 4.20306275159186E-02 9.26154340307620E+00
1.08235954046474E+01 7.16875094327070E+00 9.25946999896860E+00
3.60786513488245E+00 3.60588293819032E+00 6.60807666395214E+00
3.60786513488245E+00 1.08220194926518E+01 6.79796628268094E+00
1.08235954046474E+01 3.60588293819032E+00 6.60807666395214E+00
1.08235954046474E+01 1.08220194926518E+01 6.79796628268094E+00
-2.79192348682335E-23 3.60803379430581E+00 4.07408531256725E+00
-2.79192348682331E-23 1.08238766597756E+01 4.21364398789929E+00
7.21573026976491E+00 3.60803379430581E+00 4.07408531256725E+00
7.21573026976491E+00 1.08238766597756E+01 4.21364398789929E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17644259215357E+00 -8.86774407950269E-02 -1.14600177107219E-01
2.17644259215356E+00 -8.86774407950269E-02 -1.14600177107219E-01
-2.17656731414129E+00 7.30379316314641E+00 -1.14488815825559E-01
2.17656731414129E+00 7.30379316314641E+00 -1.14488815825559E-01
5.03928767761134E+00 -8.86774407950269E-02 -1.14600177107219E-01
9.39217286191848E+00 -8.86774407950269E-02 -1.14600177107219E-01
5.03916295562361E+00 7.30379316314641E+00 -1.14488815825559E-01
9.39229758390620E+00 7.30379316314641E+00 -1.14488815825559E-01
Cartesian forces (hart/bohr); max,rms= 2.06212E-04 6.29626E-05 (free atoms)
4.37224038063743E-23 -1.07465595970107E-04 5.17204105107467E-05
4.37224038063743E-23 1.22498697880475E-04 2.62617540350015E-05
4.37224038063743E-23 -1.07465595970107E-04 5.17204105107467E-05
4.37224038063743E-23 1.22498697880475E-04 2.62617540350015E-05
4.37224038063743E-23 2.06211673488462E-04 -1.35448972459775E-04
4.37224038063743E-23 -5.33400490768420E-05 -4.08736191532738E-06
4.37224038063743E-23 2.06211673488462E-04 -1.35448972459775E-04
4.37224038063743E-23 -5.33400490768420E-05 -4.08736191532738E-06
4.37224038063743E-23 -9.41694664233022E-05 5.12187033277132E-05
4.37224038063743E-23 -9.10499856065181E-06 -1.29575444890750E-05
4.37224038063743E-23 -9.41694664233022E-05 5.12187033277132E-05
4.37224038063743E-23 -9.10499856065181E-06 -1.29575444890750E-05
4.37224038063743E-23 -6.29255328131247E-05 1.06407145505079E-04
4.37224038063743E-23 -5.52612990454716E-05 2.69699817434409E-05
4.37224038063743E-23 -6.29255328131247E-05 1.06407145505079E-04
4.37224038063743E-23 -5.52612990454716E-05 2.69699817434409E-05
4.37224038063743E-23 -4.92397956448002E-03 -1.08290465335036E-04
4.37224038063743E-23 4.98911268332294E-03 -8.95627929806808E-05
4.37224038063743E-23 -4.92397956448002E-03 -1.08290465335036E-04
4.37224038063743E-23 4.98911268332294E-03 -8.95627929806808E-05
2.35279311181278E-05 -6.09703917471981E-05 2.29921742451035E-05
-2.35279311181278E-05 -6.09703917471981E-05 2.29921742451035E-05
2.91194185625020E-05 5.51821175860181E-05 2.08923967838530E-05
-2.91194185625020E-05 5.51821175860181E-05 2.08923967838530E-05
2.35279311181278E-05 -6.09703917471981E-05 2.29921742451035E-05
-2.35279311181278E-05 -6.09703917471981E-05 2.29921742451035E-05
2.91194185625020E-05 5.51821175860181E-05 2.08923967838530E-05
-2.91194185625020E-05 5.51821175860181E-05 2.08923967838530E-05
At the end of Broyden step 36, total energy= -9.30601331161539E+01 Ha.
BROYDEN STEP NUMBER 37
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.060128493651 -9.306E+01 4.465E-09 3.928E-02 3.377E-04
3.987E-04
ETOT 2 -93.060133788843 -5.295E-06 1.267E-08 2.013E-03 4.075E-04
1.820E-04
ETOT 3 -93.060134006443 -2.176E-07 5.680E-09 3.050E-04 6.769E-05
1.812E-04
ETOT 4 -93.060134057935 -5.149E-08 1.729E-09 1.976E-05 2.086E-05
1.816E-04
ETOT 5 -93.060134058995 -1.060E-09 2.528E-09 1.062E-05 4.528E-06
1.817E-04
ETOT 6 -93.060134059770 -7.752E-10 7.971E-10 8.272E-07 1.875E-06
1.817E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.875E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.27139243E-05 sigma(3 2)= -8.44779607E-08
sigma(2 2)= 1.77058930E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.25627504E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-5.83570427631939E-22 1.35493498364784E+00 1.13413602405325E+01
-5.83570427631939E-22 5.85775787824740E+00 1.13425744123824E+01
7.21573026976491E+00 1.35493498364784E+00 1.13413602405325E+01
7.21573026976491E+00 5.85775787824740E+00 1.13425744123824E+01
3.60786513488245E+00 4.31115008281530E-02 9.26124435368350E+00
3.60786513488245E+00 7.16915634947193E+00 9.26028873748563E+00
1.08235954046474E+01 4.31115008281530E-02 9.26124435368350E+00
1.08235954046474E+01 7.16915634947193E+00 9.26028873748563E+00
3.60786513488245E+00 3.60678386412804E+00 6.60823195339958E+00
3.60786513488245E+00 1.08217997802349E+01 6.79863408459254E+00
1.08235954046474E+01 3.60678386412804E+00 6.60823195339958E+00
1.08235954046474E+01 1.08217997802349E+01 6.79863408459254E+00
-5.83570427631939E-22 3.60830296219304E+00 4.07399852200320E+00
-5.83570427631939E-22 1.08237221563146E+01 4.21415832723394E+00
7.21573026976491E+00 3.60830296219304E+00 4.07399852200320E+00
7.21573026976491E+00 1.08237221563146E+01 4.21415832723394E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17654248235915E+00 -9.10595766579078E-02 -1.14291358846641E-01
2.17654248235915E+00 -9.10595766579078E-02 -1.14291358846641E-01
-2.17670394730793E+00 7.30571656291868E+00 -1.14235788968916E-01
2.17670394730793E+00 7.30571656291868E+00 -1.14235788968916E-01
5.03918778740576E+00 -9.10595766579078E-02 -1.14291358846641E-01
9.39227275212406E+00 -9.10595766579078E-02 -1.14291358846641E-01
5.03902632245697E+00 7.30571656291868E+00 -1.14235788968916E-01
9.39243421707284E+00 7.30571656291868E+00 -1.14235788968916E-01
Cartesian forces (hart/bohr); max,rms= 1.81723E-04 5.60653E-05 (free atoms)
1.12732900625084E-22 -4.86159149030325E-05 1.04742544598706E-04
1.12732900625084E-22 1.06746748811972E-04 1.11436007650629E-05
1.12732900625084E-22 -4.86159149030325E-05 1.04742544598706E-04
1.12732900625084E-22 1.06746748811972E-04 1.11436007650629E-05
1.12732900625084E-22 8.58425855604453E-05 -1.81723121072338E-04
1.12732900625084E-22 -7.64155444702568E-05 1.40094842418889E-05
1.12732900625084E-22 8.58425855604453E-05 -1.81723121072338E-04
1.12732900625084E-22 -7.64155444702568E-05 1.40094842418889E-05
1.12732900625084E-22 -8.19304886975231E-05 2.36818380559833E-05
1.12732900625084E-22 6.64633130613959E-05 -3.29924566998831E-05
1.12732900625084E-22 -8.19304886975231E-05 2.36818380559833E-05
1.12732900625084E-22 6.64633130613959E-05 -3.29924566998831E-05
1.12732900625084E-22 -8.55635979338657E-05 9.92077432980765E-05
1.12732900625084E-22 -4.03786495225054E-05 3.26656025185871E-05
1.12732900625084E-22 -8.55635979338657E-05 9.92077432980765E-05
1.12732900625084E-22 -4.03786495225054E-05 3.26656025185871E-05
1.12732900625084E-22 -4.99873857738625E-03 -4.92810634883726E-05
1.12732900625084E-22 5.06964202239965E-03 -8.40542909064151E-05
1.12732900625084E-22 -4.99873857738625E-03 -4.92810634883726E-05
1.12732900625084E-22 5.06964202239965E-03 -8.40542909064151E-05
2.41364132122842E-05 -3.26785850565688E-05 1.50976498374180E-05
-2.41364132122842E-05 -3.26785850565688E-05 1.50976498374180E-05
3.62165215215579E-05 3.41526365965528E-05 1.62024095069344E-05
-3.62165215215579E-05 3.41526365965528E-05 1.62024095069344E-05
2.41364132122842E-05 -3.26785850565688E-05 1.50976498374180E-05
-2.41364132122842E-05 -3.26785850565688E-05 1.50976498374180E-05
3.62165215215579E-05 3.41526365965528E-05 1.62024095069344E-05
-3.62165215215579E-05 3.41526365965528E-05 1.62024095069344E-05
At the end of Broyden step 37, total energy= -9.30601340597698E+01 Ha.
BROYDEN STEP NUMBER 38
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.060132161109 -9.306E+01 3.056E-09 1.761E-02 2.157E-04
2.483E-04
ETOT 2 -93.060134501964 -2.341E-06 5.960E-09 9.007E-04 2.636E-04
1.662E-04
ETOT 3 -93.060134599832 -9.787E-08 2.634E-09 1.336E-04 4.409E-05
1.668E-04
ETOT 4 -93.060134621807 -2.197E-08 8.658E-10 8.596E-06 1.296E-05
1.660E-04
ETOT 5 -93.060134622228 -4.216E-10 1.166E-09 4.936E-06 2.740E-06
1.660E-04
ETOT 6 -93.060134622597 -3.690E-10 4.042E-10 4.151E-07 1.231E-06
1.659E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.231E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.27677100E-05 sigma(3 2)= -4.33026001E-08
sigma(2 2)= 1.77506356E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.80753971E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-6.17892267752070E-22 1.35451648381440E+00 1.13411911289367E+01
-6.17892267752070E-22 5.85817272767003E+00 1.13431676077697E+01
7.21573026976491E+00 1.35451648381440E+00 1.13411911289367E+01
7.21573026976491E+00 5.85817272767003E+00 1.13431676077697E+01
3.60786513488245E+00 4.40197234489110E-02 9.26059705970140E+00
3.60786513488245E+00 7.16911559401387E+00 9.26036659748599E+00
1.08235954046474E+01 4.40197234489110E-02 9.26059705970140E+00
1.08235954046474E+01 7.16911559401387E+00 9.26036659748599E+00
3.60786513488245E+00 3.60714905160466E+00 6.60815413293297E+00
3.60786513488245E+00 1.08217695505027E+01 6.79887011428915E+00
1.08235954046474E+01 3.60714905160466E+00 6.60815413293297E+00
1.08235954046474E+01 1.08217695505027E+01 6.79887011428915E+00
-6.17892267752070E-22 3.60832493694836E+00 4.07412728927194E+00
-6.17892267752069E-22 1.08235054094299E+01 4.21438207325225E+00
7.21573026976491E+00 3.60832493694836E+00 4.07412728927194E+00
7.21573026976491E+00 1.08235054094299E+01 4.21438207325225E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17659228964595E+00 -9.25657711052806E-02 -1.14047518270610E-01
2.17659228964595E+00 -9.25657711052806E-02 -1.14047518270610E-01
-2.17676555884536E+00 7.30695408343824E+00 -1.14026613986115E-01
2.17676555884536E+00 7.30695408343824E+00 -1.14026613986115E-01
5.03913798011895E+00 -9.25657711052806E-02 -1.14047518270610E-01
9.39232255941087E+00 -9.25657711052806E-02 -1.14047518270610E-01
5.03896471091955E+00 7.30695408343824E+00 -1.14026613986115E-01
9.39249582861027E+00 7.30695408343824E+00 -1.14026613986115E-01
Cartesian forces (hart/bohr); max,rms= 1.65911E-04 4.68793E-05 (free atoms)
5.07770727448623E-22 3.05424718989078E-05 1.24426716792602E-04
5.07770727448623E-22 4.61464446802091E-05 -7.22107150900403E-06
5.07770727448623E-22 3.05424718989078E-05 1.24426716792602E-04
5.07770727448623E-22 4.61464446802091E-05 -7.22107150900404E-06
5.07770727448623E-22 -1.79693781243751E-05 -1.65910648619809E-04
5.07770727448623E-22 -5.53568676769119E-05 4.06303947058233E-05
5.07770727448623E-22 -1.79693781243751E-05 -1.65910648619809E-04
5.07770727448623E-22 -5.53568676769119E-05 4.06303947058233E-05
5.07770727448623E-22 -5.64128581233956E-05 2.49212007370047E-06
5.07770727448623E-22 9.23033137436442E-05 -3.64075994233656E-05
5.07770727448623E-22 -5.64128581233956E-05 2.49212007370047E-06
5.07770727448623E-22 9.23033137436442E-05 -3.64075994233656E-05
5.07770727448623E-22 -7.92418470944438E-05 5.26443252468271E-05
5.07770727448623E-22 -1.36676973062654E-05 3.44844141348578E-05
5.07770727448623E-22 -7.92418470944438E-05 5.26443252468271E-05
5.07770727448623E-22 -1.36676973062654E-05 3.44844141348578E-05
5.07770727448623E-22 -5.05617341894744E-03 -5.70049900452193E-06
5.07770727448623E-22 5.09694498883963E-03 -6.73975820730012E-05
5.07770727448623E-22 -5.05617341894744E-03 -5.70049900452193E-06
5.07770727448623E-22 5.09694498883963E-03 -6.73975820730012E-05
1.99857253063738E-05 -1.24448397530770E-05 5.45502203336863E-06
-1.99857253063738E-05 -1.24448397530770E-05 5.45502203336863E-06
3.51244676446521E-05 1.88872638082961E-05 8.52469280457702E-06
-3.51244676446521E-05 1.88872638082961E-05 8.52469280457702E-06
1.99857253063738E-05 -1.24448397530770E-05 5.45502203336863E-06
-1.99857253063738E-05 -1.24448397530770E-05 5.45502203336862E-06
3.51244676446521E-05 1.88872638082961E-05 8.52469280457702E-06
-3.51244676446521E-05 1.88872638082961E-05 8.52469280457702E-06
At the end of Broyden step 38, total energy= -9.30601346225972E+01 Ha.
BROYDEN STEP NUMBER 39
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.060134603746 -9.306E+01 9.243E-10 2.267E-03 6.413E-05
1.163E-04
ETOT 2 -93.060134864761 -2.610E-07 6.751E-10 1.333E-04 8.011E-05
1.112E-04
ETOT 3 -93.060134875960 -1.120E-08 3.092E-10 1.920E-05 1.353E-05
1.121E-04
ETOT 4 -93.060134878899 -2.939E-09 1.136E-10 1.458E-06 3.771E-06
1.109E-04
ETOT 5 -93.060134878958 -5.919E-11 1.500E-10 7.226E-07 8.970E-07
1.109E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 8.970E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.28003140E-05 sigma(3 2)= -4.40101272E-08
sigma(2 2)= 1.77896772E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.34338256E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
2.23018216700210E-20 1.35427143191588E+00 1.13413405114234E+01
2.23018216700210E-20 5.85856782107144E+00 1.13434385015699E+01
7.21573026976491E+00 1.35427143191588E+00 1.13413405114234E+01
7.21573026976491E+00 5.85856782107144E+00 1.13434385015699E+01
3.60786513488245E+00 4.43970085444943E-02 9.26002700335502E+00
3.60786513488245E+00 7.16890549885612E+00 9.26018200565785E+00
1.08235954046474E+01 4.43970085444943E-02 9.26002700335502E+00
1.08235954046474E+01 7.16890549885612E+00 9.26018200565785E+00
3.60786513488245E+00 3.60709909340366E+00 6.60804446244920E+00
3.60786513488245E+00 1.08218844602758E+01 6.79881621024256E+00
1.08235954046474E+01 3.60709909340366E+00 6.60804446244920E+00
1.08235954046474E+01 1.08218844602758E+01 6.79881621024256E+00
2.23018216700210E-20 3.60818776648526E+00 4.07430798774661E+00
2.23018216700210E-20 1.08233657999766E+01 4.21442473480717E+00
7.21573026976491E+00 3.60818776648526E+00 4.07430798774661E+00
7.21573026976491E+00 1.08233657999766E+01 4.21442473480717E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17658672870663E+00 -9.30117365410203E-02 -1.13941274703315E-01
2.17658672870663E+00 -9.30117365410203E-02 -1.13941274703315E-01
-2.17674413816220E+00 7.30733949483438E+00 -1.13928030972775E-01
2.17674413816221E+00 7.30733949483438E+00 -1.13928030972775E-01
5.03914354105828E+00 -9.30117365410203E-02 -1.13941274703315E-01
9.39231699847154E+00 -9.30117365410203E-02 -1.13941274703315E-01
5.03898613160270E+00 7.30733949483438E+00 -1.13928030972775E-01
9.39247440792711E+00 7.30733949483438E+00 -1.13928030972775E-01
Cartesian forces (hart/bohr); max,rms= 1.10894E-04 3.65050E-05 (free atoms)
1.88183589355814E-22 6.89993267491991E-05 1.08133917403948E-04
1.88183589355814E-22 -2.92265415785730E-06 -1.67489438204038E-05
1.88183589355814E-22 6.89993267491991E-05 1.08133917403948E-04
1.88183589355814E-22 -2.92265415785730E-06 -1.67489438204038E-05
1.88183589355814E-22 -5.22230626743748E-05 -1.10894184538191E-04
1.88183589355814E-22 -2.12056027225808E-05 4.92013457834299E-05
1.88183589355814E-22 -5.22230626743748E-05 -1.10894184538191E-04
1.88183589355814E-22 -2.12056027225808E-05 4.92013457834299E-05
1.88183589355814E-22 -3.26707502606989E-05 -6.66242880453985E-06
1.88183589355814E-22 7.09529528684852E-05 -2.87182628346609E-05
1.88183589355814E-22 -3.26707502606989E-05 -6.66242880453985E-06
1.88183589355814E-22 7.09529528684852E-05 -2.87182628346609E-05
1.88183589355814E-22 -5.60758907743450E-05 9.82077058518461E-06
1.88183589355814E-22 4.89828383487155E-06 2.74793671004458E-05
1.88183589355814E-22 -5.60758907743450E-05 9.82077058518461E-06
1.88183589355814E-22 4.89828383487155E-06 2.74793671004458E-05
1.88183589355814E-22 -5.08275480743335E-03 1.31310006684439E-05
1.88183589355814E-22 5.08663831071175E-03 -4.61417999009963E-05
1.88183589355814E-22 -5.08275480743335E-03 1.31310006684439E-05
1.88183589355814E-22 5.08663831071175E-03 -4.61417999009963E-05
1.39079040504485E-05 -5.04890995921742E-06 -1.00686101102962E-06
-1.39079040504485E-05 -5.04890995921742E-06 -1.00686101102962E-06
2.78327043129546E-05 1.32308568886704E-05 1.70647018969949E-06
-2.78327043129546E-05 1.32308568886704E-05 1.70647018969949E-06
1.39079040504485E-05 -5.04890995921742E-06 -1.00686101102962E-06
-1.39079040504485E-05 -5.04890995921742E-06 -1.00686101102962E-06
2.78327043129546E-05 1.32308568886704E-05 1.70647018969949E-06
-2.78327043129546E-05 1.32308568886704E-05 1.70647018969949E-06
At the end of Broyden step 39, total energy= -9.30601348789585E+01 Ha.
BROYDEN STEP NUMBER 40
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.060134995891 -9.306E+01 2.228E-10 2.647E-04 5.877E-05
7.640E-05
ETOT 2 -93.060135025194 -2.930E-08 3.982E-11 1.353E-05 2.242E-05
7.612E-05
ETOT 3 -93.060135026028 -8.340E-10 2.365E-11 2.963E-06 3.182E-06
7.620E-05
ETOT 4 -93.060135026545 -5.173E-10 1.254E-11 2.591E-07 1.445E-06
7.607E-05
At SCF step 4, forces are converged :
for the second time, max diff in force= 1.445E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.28120224E-05 sigma(3 2)= -5.24345091E-08
sigma(2 2)= 1.78095099E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.56219550E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-1.39154903141301E-20 1.35423765439554E+00 1.13416146440448E+01
-1.39154903141301E-20 5.85877740985171E+00 1.13435358229451E+01
7.21573026976491E+00 1.35423765439554E+00 1.13416146440448E+01
7.21573026976491E+00 5.85877740985171E+00 1.13435358229451E+01
3.60786513488245E+00 4.44820295798300E-02 9.25959966529916E+00
3.60786513488245E+00 7.16876503580723E+00 9.26012983855470E+00
1.08235954046474E+01 4.44820295798300E-02 9.25959966529916E+00
1.08235954046474E+01 7.16876503580723E+00 9.26012983855470E+00
3.60786513488245E+00 3.60697153994994E+00 6.60799369969703E+00
3.60786513488245E+00 1.08220369230844E+01 6.79872341159979E+00
1.08235954046474E+01 3.60697153994994E+00 6.60799369969703E+00
1.08235954046474E+01 1.08220369230844E+01 6.79872341159979E+00
-1.39154903141301E-20 3.60802261376588E+00 4.07442366041852E+00
-1.39154903141301E-20 1.08233075528818E+01 4.21447642917181E+00
7.21573026976491E+00 3.60802261376588E+00 4.07442366041852E+00
7.21573026976491E+00 1.08233075528818E+01 4.21447642917181E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17655762712844E+00 -9.31214234699379E-02 -1.13902348061393E-01
2.17655762712844E+00 -9.31214234699379E-02 -1.13902348061393E-01
-2.17668457854750E+00 7.30745369231294E+00 -1.13886524195347E-01
2.17668457854750E+00 7.30745369231294E+00 -1.13886524195347E-01
5.03917264263646E+00 -9.31214234699379E-02 -1.13902348061393E-01
9.39228789689335E+00 -9.31214234699379E-02 -1.13902348061393E-01
5.03904569121740E+00 7.30745369231294E+00 -1.13886524195347E-01
9.39241484831240E+00 7.30745369231294E+00 -1.13886524195347E-01
Cartesian forces (hart/bohr); max,rms= 7.60706E-05 2.41962E-05 (free atoms)
4.49040903957358E-24 6.71929476390592E-05 7.60705609174930E-05
4.49040903957358E-24 -2.54807319922704E-05 -1.76503669923621E-05
4.49040903957358E-24 6.71929476390592E-05 7.60705609174930E-05
4.49040903957358E-24 -2.54807319922704E-05 -1.76503669923621E-05
4.49040903957358E-24 -4.29899258023866E-05 -4.62411191254447E-05
4.49040903957358E-24 5.18528864172508E-06 3.84653927813269E-05
4.49040903957358E-24 -4.29899258023866E-05 -4.62411191254447E-05
4.49040903957358E-24 5.18528864172508E-06 3.84653927813269E-05
4.49040903957358E-24 -1.23386284040567E-05 -1.03367717810216E-05
4.49040903957358E-24 3.37894025073270E-05 -1.80756034235036E-05
4.49040903957358E-24 -1.23386284040567E-05 -1.03367717810216E-05
4.49040903957358E-24 3.37894025073270E-05 -1.80756034235036E-05
4.49040903957358E-24 -2.97617273491313E-05 -1.37027926045328E-05
4.49040903957358E-24 1.25673272114409E-05 1.19726268309614E-05
4.49040903957358E-24 -2.97617273491313E-05 -1.37027926045328E-05
4.49040903957358E-24 1.25673272114409E-05 1.19726268309614E-05
4.49040903957358E-24 -5.09858917469233E-03 2.19382257988537E-05
4.49040903957358E-24 5.07234085583279E-03 -2.31276490299624E-05
4.49040903957358E-24 -5.09858917469233E-03 2.19382257988537E-05
4.49040903957358E-24 5.07234085583279E-03 -2.31276490299624E-05
8.01290886649071E-06 -3.05577797067448E-06 -5.34956885888155E-06
-8.01290886649071E-06 -3.05577797067448E-06 -5.34956885888155E-06
1.85022740908139E-05 1.20979611745914E-05 -4.30668282702229E-06
-1.85022740908139E-05 1.20979611745914E-05 -4.30668282702229E-06
8.01290886649071E-06 -3.05577797067448E-06 -5.34956885888155E-06
-8.01290886649071E-06 -3.05577797067448E-06 -5.34956885888155E-06
1.85022740908139E-05 1.20979611745914E-05 -4.30668282702229E-06
-1.85022740908139E-05 1.20979611745914E-05 -4.30668282702229E-06
At the end of Broyden step 40, total energy= -9.30601350265450E+01 Ha.
BROYDEN STEP NUMBER 41
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.060135087318 -9.306E+01 1.751E-10 1.933E-04 4.985E-05
4.300E-05
ETOT 2 -93.060135113310 -2.599E-08 3.055E-11 9.952E-06 2.408E-05
4.303E-05
ETOT 3 -93.060135114078 -7.680E-10 2.111E-11 2.079E-06 3.509E-06
4.307E-05
ETOT 4 -93.060135114503 -4.246E-10 1.081E-11 1.234E-07 1.314E-06
4.293E-05
At SCF step 4, forces are converged :
for the second time, max diff in force= 1.314E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.28055275E-05 sigma(3 2)= -5.35646512E-08
sigma(2 2)= 1.78099797E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.41345380E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
4.81441773715832E-21 1.35436029935949E+00 1.13419070082047E+01
4.81441773715832E-21 5.85878074146101E+00 1.13435835398186E+01
7.21573026976491E+00 1.35436029935949E+00 1.13419070082047E+01
7.21573026976491E+00 5.85878074146101E+00 1.13435835398186E+01
3.60786513488245E+00 4.44462320468782E-02 9.25935088867069E+00
3.60786513488245E+00 7.16878281851531E+00 9.26034111598626E+00
1.08235954046474E+01 4.44462320468782E-02 9.25935088867069E+00
1.08235954046474E+01 7.16878281851531E+00 9.26034111598626E+00
3.60786513488245E+00 3.60693393653898E+00 6.60804463121050E+00
3.60786513488245E+00 1.08221639101669E+01 6.79870440347546E+00
1.08235954046474E+01 3.60693393653898E+00 6.60804463121050E+00
1.08235954046474E+01 1.08221639101669E+01 6.79870440347546E+00
4.81441773715833E-21 3.60789895868841E+00 4.07446254852673E+00
4.81441773715833E-21 1.08233116965183E+01 4.21458750932354E+00
7.21573026976491E+00 3.60789895868841E+00 4.07446254852673E+00
7.21573026976491E+00 1.08233116965183E+01 4.21458750932354E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17652627915937E+00 -9.32591365239615E-02 -1.13887559180061E-01
2.17652627915937E+00 -9.32591365239615E-02 -1.13887559180061E-01
-2.17661853416834E+00 7.30758996826443E+00 -1.13869486705738E-01
2.17661853416834E+00 7.30758996826443E+00 -1.13869486705738E-01
5.03920399060554E+00 -9.32591365239615E-02 -1.13887559180061E-01
9.39225654892427E+00 -9.32591365239615E-02 -1.13887559180061E-01
5.03911173559657E+00 7.30758996826443E+00 -1.13869486705738E-01
9.39234880393325E+00 7.30758996826443E+00 -1.13869486705738E-01
Cartesian forces (hart/bohr); max,rms= 4.29305E-05 1.30847E-05 (free atoms)
2.01477563486130E-23 3.78281051138794E-05 4.29304545315162E-05
2.01477563486130E-23 -2.19211720361595E-05 -1.30808709034894E-05
2.01477563486130E-23 3.78281051138794E-05 4.29304545315162E-05
2.01477563486130E-23 -2.19211720361595E-05 -1.30808709034894E-05
2.01477563486130E-23 -1.38359504243848E-05 7.75376794321776E-06
2.01477563486130E-23 1.57732511900475E-05 1.43215226810297E-05
2.01477563486130E-23 -1.38359504243848E-05 7.75376794321776E-06
2.01477563486130E-23 1.57732511900475E-05 1.43215226810297E-05
2.01477563486130E-23 2.98058566661628E-06 -1.18670781251745E-05
2.01477563486130E-23 6.72874090254361E-07 -9.22176211404277E-06
2.01477563486130E-23 2.98058566661628E-06 -1.18670781251745E-05
2.01477563486130E-23 6.72874090254361E-07 -9.22176211404277E-06
2.01477563486130E-23 -8.30905690029386E-06 -1.81357131899747E-05
2.01477563486130E-23 1.09034301689605E-05 -4.77925934440982E-06
2.01477563486130E-23 -8.30905690029386E-06 -1.81357131899747E-05
2.01477563486130E-23 1.09034301689605E-05 -4.77925934440982E-06
2.01477563486130E-23 -5.11195516419425E-03 2.81737836427614E-05
2.01477563486130E-23 5.06850205979931E-03 -1.93453626290668E-06
2.01477563486130E-23 -5.11195516419425E-03 2.81737836427614E-05
2.01477563486130E-23 5.06850205979931E-03 -1.93453626290668E-06
3.22033746030638E-06 -1.59183776768994E-06 -7.94901572477200E-06
-3.22033746030638E-06 -1.59183776768994E-06 -7.94901572477200E-06
9.60588622729566E-06 1.12723565307050E-05 -9.13113870449168E-06
-9.60588622729566E-06 1.12723565307050E-05 -9.13113870449169E-06
3.22033746030638E-06 -1.59183776768994E-06 -7.94901572477200E-06
-3.22033746030638E-06 -1.59183776768994E-06 -7.94901572477200E-06
9.60588622729566E-06 1.12723565307050E-05 -9.13113870449168E-06
-9.60588622729566E-06 1.12723565307050E-05 -9.13113870449169E-06
At the end of Broyden step 41, total energy= -9.30601351145029E+01 Ha.
At Broyd/MD step 41, gradients are converged :
max grad (force/stress) = 4.2930E-05 < tolmxf= 5.0000E-05 ha/bohr (free
atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.3225E-12; max= 1.0809E-11
0.2500 0.2500 0.0000 1 1.08093E-11 kpt; spin; max resid(k); each
band:
1.38E-12 1.08E-12 1.38E-12 1.67E-12 1.59E-12 1.84E-12 1.18E-12 1.09E-12
1.42E-12 8.40E-13 7.72E-13 1.18E-12 1.37E-12 1.07E-12 1.13E-12 9.95E-13
1.85E-12 6.95E-13 1.15E-12 4.13E-13 6.93E-13 1.21E-12 1.01E-12 1.15E-12
8.50E-13 1.33E-12 9.99E-13 1.09E-12 9.84E-13 1.38E-12 1.06E-12 1.00E-12
7.33E-13 7.16E-13 9.16E-13 7.57E-13 9.15E-13 1.50E-12 1.21E-12 9.36E-13
9.61E-13 9.90E-13 6.76E-13 4.02E-13 8.59E-13 6.13E-13 3.97E-13 6.35E-13
1.06E-12 6.22E-13 1.19E-12 8.76E-13 4.28E-12 3.84E-12 1.08E-11
reduced coordinates (array xred) for 28 atoms
0.000000000000 0.093847763755 0.393052913732
0.000000000000 0.405972820659 0.393111013806
0.500000000000 0.093847763755 0.393052913732
0.500000000000 0.405972820659 0.393111013806
0.250000000000 0.003079815236 0.320882091824
0.250000000000 0.496746867642 0.320916408075
0.750000000000 0.003079815236 0.320882091824
0.750000000000 0.496746867642 0.320916408075
0.250000000000 0.249935474421 0.229001277694
0.250000000000 0.749900807373 0.235608577416
0.750000000000 0.249935474421 0.229001277694
0.750000000000 0.749900807373 0.235608577416
0.000000000000 0.250002343755 0.141200185774
0.000000000000 0.749980340997 0.146056205497
0.500000000000 0.250002343755 0.141200185774
0.500000000000 0.749980340997 0.146056205497
0.000000000000 0.000000000000 0.056968284010
0.000000000000 0.500000000000 0.056968284010
0.500000000000 0.000000000000 0.056968284010
0.500000000000 0.500000000000 0.056968284010
-0.150818156845 -0.006462210548 -0.003946764591
0.150818156845 -0.006462210548 -0.003946764591
-0.150824549477 0.506365239211 -0.003946138291
0.150824549477 0.506365239211 -0.003946138291
0.349181843155 -0.006462210548 -0.003946764591
0.650818156845 -0.006462210548 -0.003946764591
0.349175450523 0.506365239211 -0.003946138291
0.650824549477 0.506365239211 -0.003946138291
rms dE/dt= 1.6033E-02; max dE/dt= 7.3773E-02; dE/dt below (all hartree)
1 0.000000000000 -0.000545898933 -0.001238695261
2 0.000000000000 0.000316370402 0.000377563574
3 0.000000000000 -0.000545898933 -0.001238695261
4 0.000000000000 0.000316370402 0.000377563574
5 0.000000000000 0.000199688845 -0.000223639287
6 0.000000000000 -0.000227615179 -0.000413157952
7 0.000000000000 0.000199688845 -0.000223639287
8 0.000000000000 -0.000227615179 -0.000413157952
9 0.000000000000 -0.000042998332 0.000342538456
10 0.000000000000 -0.000009694683 0.000266205405
11 0.000000000000 -0.000042998332 0.000342538456
12 0.000000000000 -0.000009694683 0.000266205405
13 0.000000000000 0.000119927700 0.000523425745
14 0.000000000000 -0.000157336549 0.000138012860
15 0.000000000000 0.000119927700 0.000523425745
16 0.000000000000 -0.000157336549 0.000138012860
17 0.000000000000 0.073772995105 -0.000812877812
18 0.000000000000 -0.073145871598 0.000055925732
19 0.000000000000 0.073772995105 -0.000812877812
20 0.000000000000 -0.073145871598 0.000055925732
21 -0.000046474173 0.000022988417 0.000229479125
22 0.000046474173 0.000022988417 0.000229479125
23 -0.000138626968 -0.000162660696 0.000263590382
24 0.000138626968 -0.000162660696 0.000263590382
25 -0.000046474173 0.000022988417 0.000229479125
26 0.000046474173 0.000022988417 0.000229479125
27 -0.000138626968 -0.000162660696 0.000263590382
28 0.000138626968 -0.000162660696 0.000263590382
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.71669660224741 6.00187868739999
2 0.00000000000000 3.10033323680814 6.00276586971904
3 3.81840000000000 0.71669660224741 6.00187868739999
4 3.81840000000000 3.10033323680814 6.00276586971904
5 1.90920000000000 0.02351993299402 4.89983745393688
6 1.90920000000000 3.79355647881094 4.90036145966332
7 5.72760000000000 0.02351993299402 4.89983745393688
8 5.72760000000000 3.79355647881094 4.90036145966332
9 1.90920000000000 1.90870723106023 3.49682661026578
10 1.90920000000000 5.72684248574714 3.59771941628806
11 5.72760000000000 1.90870723106023 3.49682661026578
12 5.72760000000000 5.72684248574714 3.59771941628806
13 0.00000000000000 1.90921789878721 2.15611271675228
14 0.00000000000000 5.72744986812431 2.23026365231988
15 3.81840000000000 1.90921789878721 2.15611271675228
16 3.81840000000000 5.72744986812431 2.23026365231988
17 0.00000000000000 0.00000000000000 0.86990000000000
18 0.00000000000000 3.81840000000000 0.86990000000000
19 3.81840000000000 0.00000000000000 0.86990000000000
20 3.81840000000000 3.81840000000000 0.86990000000000
21 -1.15176810019714 -0.04935060951422 -0.06026670062701
22 1.15176810019714 -0.04935060951422 -0.06026670062701
23 -1.15181691944524 3.86701005880726 -0.06025713708550
24 1.15181691944524 3.86701005880726 -0.06025713708550
25 2.66663189980286 -0.04935060951422 -0.06026670062701
26 4.97016810019714 -0.04935060951422 -0.06026670062701
27 2.66658308055476 3.86701005880726 -0.06025713708550
28 4.97021691944524 3.86701005880726 -0.06025713708550
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00003782810511 0.00004293045453
2 0.00000000000000 -0.00002192117204 -0.00001308087090
3 0.00000000000000 0.00003782810511 0.00004293045453
4 0.00000000000000 -0.00002192117204 -0.00001308087090
5 0.00000000000000 -0.00001383595042 0.00000775376794
6 0.00000000000000 0.00001577325119 0.00001432152268
7 0.00000000000000 -0.00001383595042 0.00000775376794
8 0.00000000000000 0.00001577325119 0.00001432152268
9 0.00000000000000 0.00000298058567 -0.00001186707813
10 0.00000000000000 0.00000067287409 -0.00000922176211
11 0.00000000000000 0.00000298058567 -0.00001186707813
12 0.00000000000000 0.00000067287409 -0.00000922176211
13 0.00000000000000 -0.00000830905690 -0.00001813571319
14 0.00000000000000 0.00001090343017 -0.00000477925934
15 0.00000000000000 -0.00000830905690 -0.00001813571319
16 0.00000000000000 0.00001090343017 -0.00000477925934
17 0.00000000000000 -0.00511195516419 0.00002817378364
18 0.00000000000000 0.00506850205980 -0.00000193453626
19 0.00000000000000 -0.00511195516419 0.00002817378364
20 0.00000000000000 0.00506850205980 -0.00000193453626
21 0.00000322033746 -0.00000159183777 -0.00000794901572
22 -0.00000322033746 -0.00000159183777 -0.00000794901572
23 0.00000960588623 0.00001127235653 -0.00000913113870
24 -0.00000960588623 0.00001127235653 -0.00000913113870
25 0.00000322033746 -0.00000159183777 -0.00000794901572
26 -0.00000322033746 -0.00000159183777 -0.00000794901572
27 0.00000960588623 0.00001127235653 -0.00000913113870
28 -0.00000960588623 0.00001127235653 -0.00000913113870
frms,max,avg= 1.3084750E-05 4.2930455E-05 0.000E+00 -1.100E-09 -3.566E-09
h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00194519917979 0.00220757250968
2 0.00000000000000 -0.00112723187525 -0.00067264535921
3 0.00000000000000 0.00194519917979 0.00220757250968
4 0.00000000000000 -0.00112723187525 -0.00067264535921
5 0.00000000000000 -0.00071147310541 0.00039871473863
6 0.00000000000000 0.00081109310617 0.00073644223227
7 0.00000000000000 -0.00071147310541 0.00039871473863
8 0.00000000000000 0.00081109310617 0.00073644223227
9 0.00000000000000 0.00015326786199 -0.00061022963128
10 0.00000000000000 0.00003460057342 -0.00047420202642
11 0.00000000000000 0.00015326786199 -0.00061022963128
12 0.00000000000000 0.00003460057342 -0.00047420202642
13 0.00000000000000 -0.00042726884201 -0.00093257577444
14 0.00000000000000 0.00056067686599 -0.00024575937200
15 0.00000000000000 -0.00042726884201 -0.00093257577444
16 0.00000000000000 0.00056067686599 -0.00024575937200
17 0.00000000000000 -0.26286727718938 0.00144875405915
18 0.00000000000000 0.26063282894584 -0.00009947784433
19 0.00000000000000 -0.26286727718938 0.00144875405915
20 0.00000000000000 0.26063282894584 -0.00009947784433
21 0.00016559639368 -0.00008185558094 -0.00040875478223
22 -0.00016559639368 -0.00008185558094 -0.00040875478223
23 0.00049395448052 0.00057964782037 -0.00046954198380
24 -0.00049395448052 0.00057964782037 -0.00046954198380
25 0.00016559639368 -0.00008185558094 -0.00040875478223
26 -0.00016559639368 -0.00008185558094 -0.00040875478223
27 0.00049395448052 0.00057964782037 -0.00046954198380
28 -0.00049395448052 0.00057964782037 -0.00046954198380
frms,max,avg= 6.7284482E-04 2.2075725E-03 0.000E+00 -5.656E-08 -1.834E-07
e/A
length scales= 7.215730269765 7.215730269765 28.855929092364 bohr
= 3.818400000000 3.818400000000 15.269900000000 angstroms
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 55, wtk= 1.00000, kpt= 0.2500 0.2500 0.0000 (reduced
coord)
-0.42190 -0.38406 -0.38371 -0.37007 -0.35110 -0.34022 -0.33836
-0.31470
-0.31224 -0.30256 -0.29727 -0.27687 -0.24755 -0.24176 -0.23094
-0.21991
-0.21653 -0.20467 -0.18739 -0.18363 -0.16780 -0.15585 -0.14529
-0.12920
-0.12696 -0.12162 -0.11872 -0.10742 -0.10406 -0.10154 -0.09078
-0.08988
-0.08508 -0.08285 -0.07574 -0.07203 -0.06167 -0.06032 -0.05661
-0.05620
-0.05100 -0.04157 -0.01356 0.00584 0.01429 0.03036 0.05829
0.07743
0.08099 0.08574 0.09138 0.09256 0.10535 0.10755 0.10829
,Min el dens= 1.3842E-07 el/bohr^3 at reduced coord. 0.2407 0.7593 0.7130
, next min= 1.3842E-07 el/bohr^3 at reduced coord. 0.2593 0.7593 0.7130
,Max el dens= 2.2291E-01 el/bohr^3 at reduced coord. 0.8519 0.5000 0.0000
, next max= 2.2291E-01 el/bohr^3 at reduced coord. 0.6481 0.5000 0.0000
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 3.41933507403716E+01
Hartree energy = 1.55224454432008E+02
XC energy =-3.78225996864318E+01
Ewald energy = 7.90338638074826E+01
PspCore energy = 4.24838685621700E-01
Loc. psp. energy=-3.43137672112303E+02
NL psp energy= 1.90236290187483E+01
>>>>>>>>> Etotal=-9.30601351145029E+01
Other information on the energy :
Total energy(eV)=-2.53229501585654E+03 ; Band energy (Ha)=
-1.5870733360E+01
--------------------------------------------------------------------------------
rms coord change= 1.3429E-02 atom, delta coord (reduced):
1 0.000000000000 0.054564294239 -0.017552263774
2 0.000000000000 -0.054743709825 -0.029288608981
3 0.000000000000 0.054564294239 -0.017552263774
4 0.000000000000 -0.054743709825 -0.029288608981
5 0.000000000000 0.003079815236 -0.001313862308
6 0.000000000000 -0.003253132358 -0.001279546057
7 0.000000000000 0.003079815236 -0.001313862308
8 0.000000000000 -0.003253132358 -0.001279546057
9 0.000000000000 -0.000064525579 -0.004785453063
10 0.000000000000 -0.000099192627 0.001821846658
11 0.000000000000 -0.000064525579 -0.004785453063
12 0.000000000000 -0.000099192627 0.001821846658
13 0.000000000000 0.000002343755 -0.004177321610
14 0.000000000000 -0.000019659003 0.000678698113
15 0.000000000000 0.000002343755 -0.004177321610
16 0.000000000000 -0.000019659003 0.000678698113
17 0.000000000000 0.000000000000 0.000000000000
18 0.000000000000 0.000000000000 0.000000000000
19 0.000000000000 0.000000000000 0.000000000000
20 0.000000000000 0.000000000000 0.000000000000
21 0.005922886524 -0.006462210548 -0.003946764591
22 -0.005922886524 -0.006462210548 -0.003946764591
23 0.005916493892 0.006365239211 -0.003946138291
24 -0.005916493892 0.006365239211 -0.003946138291
25 0.005922886524 -0.006462210548 -0.003946764591
26 -0.005922886524 -0.006462210548 -0.003946764591
27 0.005916493892 0.006365239211 -0.003946138291
28 -0.005916493892 0.006365239211 -0.003946138291
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.28055275E-05 sigma(3 2)= -5.35646512E-08
sigma(2 2)= 1.78099797E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.41345380E-07 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.4364E-01
GPa]
- sigma(1 1)= -1.84780205E+00 sigma(3 2)= -1.57592613E-03
- sigma(2 2)= 5.23987590E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -7.10062482E-03 sigma(2 1)= 0.00000000E+00
== END DATASET(S)
==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.2157302698E+00 7.2157302698E+00 2.8855929092E+01 Bohr
amu 1.00000000E+00 1.00000000E+00
diecut 2.30000000E+00 Hartree
diemac 1.20000000E+01
diemix 5.00000000E-01
ecut 1.65371967E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal -9.3060135115E+01
fcart 2.0147756349E-23 3.7828105114E-05 4.2930454532E-05
2.0147756349E-23 -2.1921172036E-05 -1.3080870903E-05
2.0147756349E-23 3.7828105114E-05 4.2930454532E-05
2.0147756349E-23 -2.1921172036E-05 -1.3080870903E-05
2.0147756349E-23 -1.3835950424E-05 7.7537679432E-06
2.0147756349E-23 1.5773251190E-05 1.4321522681E-05
2.0147756349E-23 -1.3835950424E-05 7.7537679432E-06
2.0147756349E-23 1.5773251190E-05 1.4321522681E-05
2.0147756349E-23 2.9805856666E-06 -1.1867078125E-05
2.0147756349E-23 6.7287409025E-07 -9.2217621140E-06
2.0147756349E-23 2.9805856666E-06 -1.1867078125E-05
2.0147756349E-23 6.7287409025E-07 -9.2217621140E-06
2.0147756349E-23 -8.3090569003E-06 -1.8135713190E-05
2.0147756349E-23 1.0903430169E-05 -4.7792593444E-06
2.0147756349E-23 -8.3090569003E-06 -1.8135713190E-05
2.0147756349E-23 1.0903430169E-05 -4.7792593444E-06
2.0147756349E-23 -5.1119551642E-03 2.8173783643E-05
2.0147756349E-23 5.0685020598E-03 -1.9345362629E-06
2.0147756349E-23 -5.1119551642E-03 2.8173783643E-05
2.0147756349E-23 5.0685020598E-03 -1.9345362629E-06
3.2203374603E-06 -1.5918377677E-06 -7.9490157248E-06
-3.2203374603E-06 -1.5918377677E-06 -7.9490157248E-06
9.6058862273E-06 1.1272356531E-05 -9.1311387045E-06
-9.6058862273E-06 1.1272356531E-05 -9.1311387045E-06
3.2203374603E-06 -1.5918377677E-06 -7.9490157248E-06
-3.2203374603E-06 -1.5918377677E-06 -7.9490157248E-06
9.6058862273E-06 1.1272356531E-05 -9.1311387045E-06
-9.6058862273E-06 1.1272356531E-05 -9.1311387045E-06
iatfix 17 18 19 20
ionmov 2
iprcel 45
kpt 2.50000000E-01 2.50000000E-01 0.00000000E+00
kptrlen 2.88629211E+01
kptopt 1
kptrlatt 2 0 0 0 2 0 0 0 1
P mkmem 1
natfix 4
natom 28
nband 55
ngfft 54 54 108
nkpt 1
nstep 60
nsym 4
ntime 60
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
rprim 2.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 2.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 0.00000000E+00
strten -6.2805527506E-05 1.7809979745E-05 -2.4134538039E-07
-5.3564651188E-08 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000
toldff 5.00000000E-06
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
2 2 2 2 2 2 2 2
xangst 0.0000000000E+00 7.1669660225E-01 6.0018786874E+00
0.0000000000E+00 3.1003332368E+00 6.0027658697E+00
3.8184000000E+00 7.1669660225E-01 6.0018786874E+00
3.8184000000E+00 3.1003332368E+00 6.0027658697E+00
1.9092000000E+00 2.3519932994E-02 4.8998374539E+00
1.9092000000E+00 3.7935564788E+00 4.9003614597E+00
5.7276000000E+00 2.3519932994E-02 4.8998374539E+00
5.7276000000E+00 3.7935564788E+00 4.9003614597E+00
1.9092000000E+00 1.9087072311E+00 3.4968266103E+00
1.9092000000E+00 5.7268424857E+00 3.5977194163E+00
5.7276000000E+00 1.9087072311E+00 3.4968266103E+00
5.7276000000E+00 5.7268424857E+00 3.5977194163E+00
0.0000000000E+00 1.9092178988E+00 2.1561127168E+00
0.0000000000E+00 5.7274498681E+00 2.2302636523E+00
3.8184000000E+00 1.9092178988E+00 2.1561127168E+00
3.8184000000E+00 5.7274498681E+00 2.2302636523E+00
0.0000000000E+00 0.0000000000E+00 8.6990000000E-01
0.0000000000E+00 3.8184000000E+00 8.6990000000E-01
3.8184000000E+00 0.0000000000E+00 8.6990000000E-01
3.8184000000E+00 3.8184000000E+00 8.6990000000E-01
-1.1517681002E+00 -4.9350609514E-02 -6.0266700627E-02
1.1517681002E+00 -4.9350609514E-02 -6.0266700627E-02
-1.1518169194E+00 3.8670100588E+00 -6.0257137085E-02
1.1518169194E+00 3.8670100588E+00 -6.0257137085E-02
2.6666318998E+00 -4.9350609514E-02 -6.0266700627E-02
4.9701681002E+00 -4.9350609514E-02 -6.0266700627E-02
2.6665830806E+00 3.8670100588E+00 -6.0257137085E-02
4.9702169194E+00 3.8670100588E+00 -6.0257137085E-02
xcart 0.0000000000E+00 1.3543602994E+00 1.1341907008E+01
0.0000000000E+00 5.8587807415E+00 1.1343583540E+01
7.2157302698E+00 1.3543602994E+00 1.1341907008E+01
7.2157302698E+00 5.8587807415E+00 1.1343583540E+01
3.6078651349E+00 4.4446232047E-02 9.2593508887E+00
3.6078651349E+00 7.1687828185E+00 9.2603411160E+00
1.0823595405E+01 4.4446232047E-02 9.2593508887E+00
1.0823595405E+01 7.1687828185E+00 9.2603411160E+00
3.6078651349E+00 3.6069339365E+00 6.6080446312E+00
3.6078651349E+00 1.0822163910E+01 6.7987044035E+00
1.0823595405E+01 3.6069339365E+00 6.6080446312E+00
1.0823595405E+01 1.0822163910E+01 6.7987044035E+00
0.0000000000E+00 3.6078989587E+00 4.0744625485E+00
0.0000000000E+00 1.0823311697E+01 4.2145875093E+00
7.2157302698E+00 3.6078989587E+00 4.0744625485E+00
7.2157302698E+00 1.0823311697E+01 4.2145875093E+00
0.0000000000E+00 0.0000000000E+00 1.6438727639E+00
0.0000000000E+00 7.2157302698E+00 1.6438727639E+00
7.2157302698E+00 0.0000000000E+00 1.6438727639E+00
7.2157302698E+00 7.2157302698E+00 1.6438727639E+00
-2.1765262792E+00 -9.3259136524E-02 -1.1388755918E-01
2.1765262792E+00 -9.3259136524E-02 -1.1388755918E-01
-2.1766185342E+00 7.3075899683E+00 -1.1386948671E-01
2.1766185342E+00 7.3075899683E+00 -1.1386948671E-01
5.0392039906E+00 -9.3259136524E-02 -1.1388755918E-01
9.3922565489E+00 -9.3259136524E-02 -1.1388755918E-01
5.0391117356E+00 7.3075899683E+00 -1.1386948671E-01
9.3923488039E+00 7.3075899683E+00 -1.1386948671E-01
xred 0.0000000000E+00 9.3847763755E-02 3.9305291373E-01
0.0000000000E+00 4.0597282066E-01 3.9311101381E-01
5.0000000000E-01 9.3847763755E-02 3.9305291373E-01
5.0000000000E-01 4.0597282066E-01 3.9311101381E-01
2.5000000000E-01 3.0798152360E-03 3.2088209182E-01
2.5000000000E-01 4.9674686764E-01 3.2091640807E-01
7.5000000000E-01 3.0798152360E-03 3.2088209182E-01
7.5000000000E-01 4.9674686764E-01 3.2091640807E-01
2.5000000000E-01 2.4993547442E-01 2.2900127769E-01
2.5000000000E-01 7.4990080737E-01 2.3560857742E-01
7.5000000000E-01 2.4993547442E-01 2.2900127769E-01
7.5000000000E-01 7.4990080737E-01 2.3560857742E-01
0.0000000000E+00 2.5000234375E-01 1.4120018577E-01
0.0000000000E+00 7.4998034100E-01 1.4605620550E-01
5.0000000000E-01 2.5000234375E-01 1.4120018577E-01
5.0000000000E-01 7.4998034100E-01 1.4605620550E-01
0.0000000000E+00 0.0000000000E+00 5.6968284010E-02
0.0000000000E+00 5.0000000000E-01 5.6968284010E-02
5.0000000000E-01 0.0000000000E+00 5.6968284010E-02
5.0000000000E-01 5.0000000000E-01 5.6968284010E-02
-1.5081815685E-01 -6.4622105482E-03 -3.9467645909E-03
1.5081815685E-01 -6.4622105482E-03 -3.9467645909E-03
-1.5082454948E-01 5.0636523921E-01 -3.9461382907E-03
1.5082454948E-01 5.0636523921E-01 -3.9461382907E-03
3.4918184315E-01 -6.4622105482E-03 -3.9467645909E-03
6.5081815685E-01 -6.4622105482E-03 -3.9467645909E-03
3.4917545052E-01 5.0636523921E-01 -3.9461382907E-03
6.5082454948E-01 5.0636523921E-01 -3.9461382907E-03
znucl 14.00000 1.00000
================================================================================
- Total cpu time (s,m,h): 28227.8 470.46 7.841
- Total wall clock time (s,m,h): 28475.9 474.60 7.910
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
- routine cpu % wall % number of calls
- (-1=no count)
- fourwf(pot) 7854.384 27.8 7929.222 27.8 132275
- projbd 6009.719 21.3 6043.324 21.2 211640
- nonlop(apply) 3866.101 13.7 3901.453 13.7 132275
- dielmt 3848.675 13.6 3855.922 13.5 78
- vtowfk(ssdiag) 1151.173 4.1 1183.069 4.2 -1
- fourwf(r->G) 1056.298 3.7 1050.896 3.7 121770
- cgwf-O(npw) 739.482 2.6 761.917 2.7 -1
- nonlop(forces) 572.688 2.0 573.183 2.0 15620
- fourwf(den) 538.222 1.9 534.381 1.9 15620
- fourwf(G->r) 265.075 0.9 264.432 0.9 16564
- forces 181.083 0.6 183.747 0.6 355
- 40 others 518.900 1.8 564.622 2.0
- subtotal 26601.799 94.2 26846.168 94.3
================================================================================
Calculation completed.
Delivered 17 WARNINGs and 1 COMMENTs to log file.
+Overall time at end (sec) : cpu= 28227.8 wall= 28476.0
Version 4.2.4 of ABINIT
(sequential version, prepared for a P6/Linux computer)
Copyright (C) 1998-2003 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~ABINIT/Infos/copyright or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~ABINIT/Infos/contributors.
Please read ~ABINIT/Infos/acknowledgments.htm for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
Starting date : Sat 5 Jun 2004.
- input file -> Si10022p2x1.in
- output file -> Si10022p2x1.outF
- root for input files -> Si10022p2x1I
- root for output files -> Si10022p2x1O
Symmetries : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 2 iscf = 5 ixc =
1
lmnmax = 2 lnmax = 2 mband = 55 mffmem =
1
P mgfft = 108 mkmem = 1 mpssoang= 3 mpw =
19327
mqgrid = 1201 natom = 28 nfft = 314928 nkpt =
1
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 4 n1xccc = 2501 ntypat = 2 occopt =
1
For the susceptibility and dielectric matrices, or tddft :
mgfft = 64 nbnd_in_blk= 7 nfft = 65536 npw =
983
================================================================================
P This job should need less than 121.155 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 16.222 Mbytes ; DEN or POT disk file : 2.405 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 7.2157302698E+00 7.2157302698E+00 2.8855929092E+01 Bohr
amu 1.00000000E+00 1.00000000E+00
diecut 2.30000000E+00 Hartree
diemac 1.20000000E+01
diemix 5.00000000E-01
ecut 1.65371967E+01 Hartree
ecutsm 5.00000000E-01 Hartree
iatfix 17 18 19 20
ionmov 2
iprcel 45
kpt 2.50000000E-01 2.50000000E-01 0.00000000E+00
kptrlen 2.88629211E+01
kptopt 1
kptrlatt 2 0 0 0 2 0 0 0 1
P mkmem 1
natfix 4
natom 28
nband 55
ngfft 54 54 108
nkpt 1
nstep 60
nsym 4
ntime 60
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
rprim 2.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 2.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 0.00000000E+00
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000
toldff 5.00000000E-06
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
2 2 2 2 2 2 2 2
xangst 0.0000000000E+00 9.0000000000E-01 6.1699000000E+00
0.0000000000E+00 3.2184000000E+00 6.7699000000E+00
3.8184000000E+00 9.0000000000E-01 6.1699000000E+00
3.8184000000E+00 3.2184000000E+00 6.7699000000E+00
1.9092000000E+00 0.0000000000E+00 4.9199000000E+00
1.9092000000E+00 3.8184000000E+00 4.9199000000E+00
5.7276000000E+00 0.0000000000E+00 4.9199000000E+00
5.7276000000E+00 3.8184000000E+00 4.9199000000E+00
1.9092000000E+00 1.9092000000E+00 3.5699000000E+00
1.9092000000E+00 5.7276000000E+00 3.5699000000E+00
5.7276000000E+00 1.9092000000E+00 3.5699000000E+00
5.7276000000E+00 5.7276000000E+00 3.5699000000E+00
0.0000000000E+00 1.9092000000E+00 2.2199000000E+00
0.0000000000E+00 5.7276000000E+00 2.2199000000E+00
3.8184000000E+00 1.9092000000E+00 2.2199000000E+00
3.8184000000E+00 5.7276000000E+00 2.2199000000E+00
0.0000000000E+00 0.0000000000E+00 8.6990000000E-01
0.0000000000E+00 3.8184000000E+00 8.6990000000E-01
3.8184000000E+00 0.0000000000E+00 8.6990000000E-01
3.8184000000E+00 3.8184000000E+00 8.6990000000E-01
-1.1970000000E+00 0.0000000000E+00 0.0000000000E+00
1.1970000000E+00 0.0000000000E+00 0.0000000000E+00
-1.1970000000E+00 3.8184000000E+00 0.0000000000E+00
1.1970000000E+00 3.8184000000E+00 0.0000000000E+00
2.6214000000E+00 0.0000000000E+00 0.0000000000E+00
5.0154000000E+00 0.0000000000E+00 0.0000000000E+00
2.6214000000E+00 3.8184000000E+00 0.0000000000E+00
5.0154000000E+00 3.8184000000E+00 0.0000000000E+00
xcart 0.0000000000E+00 1.7007535205E+00 1.1659421274E+01
0.0000000000E+00 6.0818945894E+00 1.2793256954E+01
7.2157302698E+00 1.7007535205E+00 1.1659421274E+01
7.2157302698E+00 6.0818945894E+00 1.2793256954E+01
3.6078651349E+00 0.0000000000E+00 9.2972636063E+00
3.6078651349E+00 7.2157302698E+00 9.2972636063E+00
1.0823595405E+01 0.0000000000E+00 9.2972636063E+00
1.0823595405E+01 7.2157302698E+00 9.2972636063E+00
3.6078651349E+00 3.6078651349E+00 6.7461333255E+00
3.6078651349E+00 1.0823595405E+01 6.7461333255E+00
1.0823595405E+01 3.6078651349E+00 6.7461333255E+00
1.0823595405E+01 1.0823595405E+01 6.7461333255E+00
0.0000000000E+00 3.6078651349E+00 4.1950030447E+00
0.0000000000E+00 1.0823595405E+01 4.1950030447E+00
7.2157302698E+00 3.6078651349E+00 4.1950030447E+00
7.2157302698E+00 1.0823595405E+01 4.1950030447E+00
0.0000000000E+00 0.0000000000E+00 1.6438727639E+00
0.0000000000E+00 7.2157302698E+00 1.6438727639E+00
7.2157302698E+00 0.0000000000E+00 1.6438727639E+00
7.2157302698E+00 7.2157302698E+00 1.6438727639E+00
-2.2620021823E+00 0.0000000000E+00 0.0000000000E+00
2.2620021823E+00 0.0000000000E+00 0.0000000000E+00
-2.2620021823E+00 7.2157302698E+00 0.0000000000E+00
2.2620021823E+00 7.2157302698E+00 0.0000000000E+00
4.9537280875E+00 0.0000000000E+00 0.0000000000E+00
9.4777324521E+00 0.0000000000E+00 0.0000000000E+00
4.9537280875E+00 7.2157302698E+00 0.0000000000E+00
9.4777324521E+00 7.2157302698E+00 0.0000000000E+00
xred 0.0000000000E+00 1.1785040855E-01 4.0405634615E-01
0.0000000000E+00 4.2143306097E-01 4.4334933431E-01
5.0000000000E-01 1.1785040855E-01 4.0405634615E-01
5.0000000000E-01 4.2143306097E-01 4.4334933431E-01
2.5000000000E-01 0.0000000000E+00 3.2219595413E-01
2.5000000000E-01 5.0000000000E-01 3.2219595413E-01
7.5000000000E-01 0.0000000000E+00 3.2219595413E-01
7.5000000000E-01 5.0000000000E-01 3.2219595413E-01
2.5000000000E-01 2.5000000000E-01 2.3378673076E-01
2.5000000000E-01 7.5000000000E-01 2.3378673076E-01
7.5000000000E-01 2.5000000000E-01 2.3378673076E-01
7.5000000000E-01 7.5000000000E-01 2.3378673076E-01
0.0000000000E+00 2.5000000000E-01 1.4537750738E-01
0.0000000000E+00 7.5000000000E-01 1.4537750738E-01
5.0000000000E-01 2.5000000000E-01 1.4537750738E-01
5.0000000000E-01 7.5000000000E-01 1.4537750738E-01
0.0000000000E+00 0.0000000000E+00 5.6968284010E-02
0.0000000000E+00 5.0000000000E-01 5.6968284010E-02
5.0000000000E-01 0.0000000000E+00 5.6968284010E-02
5.0000000000E-01 5.0000000000E-01 5.6968284010E-02
-1.5674104337E-01 0.0000000000E+00 0.0000000000E+00
1.5674104337E-01 0.0000000000E+00 0.0000000000E+00
-1.5674104337E-01 5.0000000000E-01 0.0000000000E+00
1.5674104337E-01 5.0000000000E-01 0.0000000000E+00
3.4325895663E-01 0.0000000000E+00 0.0000000000E+00
6.5674104337E-01 0.0000000000E+00 0.0000000000E+00
3.4325895663E-01 5.0000000000E-01 0.0000000000E+00
6.5674104337E-01 5.0000000000E-01 0.0000000000E+00
znucl 14.00000 1.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1
==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 14.4314605 0.0000000 0.0000000 G(1)= 0.0692931 0.0000000
0.0000000
R(2)= 0.0000000 14.4314605 0.0000000 G(2)= 0.0000000 0.0692931
0.0000000
R(3)= 0.0000000 0.0000000 28.8559291 G(3)= 0.0000000 0.0000000
0.0346549
Unit cell volume ucvol= 6.0097393E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 108
ecut(hartree)= 16.537 => boxcut(ratio)= 2.04403
--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is 14si.pspnc
- pspatm: opening atomic psp file 14si.pspnc
Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1.80626423934776 0.22824404341771 1.17378968127746
rchrg,fchrg,qchrg
pspatm: epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is 1h.pspnc
- pspatm: opening atomic psp file 1h.pspnc
Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994
1.00000 1.00000 940714 znucl, zion, pspdat
1 1 0 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
0.00000000000000 0.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
Note: local psp for atom with Z= 1.0
pspatm: epsatm= 0.04198703
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
2.55316975E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 55 bands with npw= 19327 for ikpt= 1
setup2: Arith. and geom. avg. npw (full set) are 19327.000 19327.000
================================================================================
BROYDEN STEP NUMBER 0
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -92.732106497359 -9.273E+01 7.279E-03 2.865E+03 4.900E-02
4.900E-02
ETOT 2 -92.940532949949 -2.084E-01 4.595E-04 3.701E+02 1.904E-02
4.314E-02
ETOT 3 -92.969809798599 -2.928E-02 1.829E-04 7.403E+01 1.422E-02
3.765E-02
ETOT 4 -92.974949673895 -5.140E-03 7.648E-05 1.031E+01 2.490E-03
3.772E-02
ETOT 5 -92.976156235613 -1.207E-03 4.058E-05 2.069E+00 2.847E-03
3.708E-02
ETOT 6 -92.976293077086 -1.368E-04 1.636E-05 1.330E-01 3.520E-04
3.688E-02
ETOT 7 -92.976311716188 -1.864E-05 1.250E-05 7.978E-03 1.967E-04
3.676E-02
ETOT 8 -92.976313040065 -1.324E-06 6.633E-06 1.462E-03 4.764E-05
3.674E-02
ETOT 9 -92.976313298930 -2.589E-07 5.572E-06 1.018E-04 1.832E-05
3.674E-02
ETOT 10 -92.976313317001 -1.807E-08 3.164E-06 1.890E-06 6.629E-06
3.674E-02
ETOT 11 -92.976313317129 -1.275E-10 2.735E-06 2.261E-06 6.721E-07
3.674E-02
ETOT 12 -92.976313317388 -2.598E-10 1.556E-06 1.002E-07 7.363E-07
3.674E-02
At SCF step 12, forces are converged :
for the second time, max diff in force= 7.363E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.89113421E-05 sigma(3 2)= -1.88427828E-05
sigma(2 2)= 6.24778419E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.13786117E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
0.00000000000000E+00 1.70075352052913E+00 1.16594212736807E+01
0.00000000000000E+00 6.08189458941216E+00 1.27932569540335E+01
7.21573026976491E+00 1.70075352052913E+00 1.16594212736807E+01
7.21573026976491E+00 6.08189458941216E+00 1.27932569540335E+01
3.60786513488245E+00 0.00000000000000E+00 9.29726360627917E+00
3.60786513488245E+00 7.21573026976491E+00 9.29726360627917E+00
1.08235954046474E+01 0.00000000000000E+00 9.29726360627917E+00
1.08235954046474E+01 7.21573026976491E+00 9.29726360627917E+00
3.60786513488245E+00 3.60786513488245E+00 6.74613332548548E+00
3.60786513488245E+00 1.08235954046474E+01 6.74613332548548E+00
1.08235954046474E+01 3.60786513488245E+00 6.74613332548548E+00
1.08235954046474E+01 1.08235954046474E+01 6.74613332548548E+00
0.00000000000000E+00 3.60786513488245E+00 4.19500304469179E+00
0.00000000000000E+00 1.08235954046474E+01 4.19500304469179E+00
7.21573026976491E+00 3.60786513488245E+00 4.19500304469179E+00
7.21573026976491E+00 1.08235954046474E+01 4.19500304469179E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.26200218230374E+00 0.00000000000000E+00 0.00000000000000E+00
2.26200218230374E+00 0.00000000000000E+00 0.00000000000000E+00
-2.26200218230374E+00 7.21573026976491E+00 0.00000000000000E+00
2.26200218230374E+00 7.21573026976491E+00 0.00000000000000E+00
4.95372808746117E+00 0.00000000000000E+00 0.00000000000000E+00
9.47773245206865E+00 0.00000000000000E+00 0.00000000000000E+00
4.95372808746117E+00 7.21573026976491E+00 0.00000000000000E+00
9.47773245206865E+00 7.21573026976491E+00 0.00000000000000E+00
Cartesian forces (hart/bohr); max,rms= 3.67360E-02 1.23269E-02 (free atoms)
-2.11758236813575E-21 3.21904666006329E-03 -3.67360035606441E-02
-2.11758236813575E-21 1.20464544032630E-02 -2.46601218583473E-02
-2.11758236813575E-21 3.21904666006329E-03 -3.67360035606441E-02
-2.11758236813575E-21 1.20464544032630E-02 -2.46601218583473E-02
-2.11758236813575E-21 1.06256758401956E-02 2.57215551464889E-02
-2.11758236813575E-21 -2.95018629620526E-02 3.62515860826765E-02
-2.11758236813575E-21 1.06256758401956E-02 2.57215551464889E-02
-2.11758236813575E-21 -2.95018629620526E-02 3.62515860826765E-02
-2.11758236813575E-21 1.05117510066775E-02 -5.09116438600026E-03
-2.11758236813575E-21 -1.88630961874335E-03 8.01422750665777E-03
-2.11758236813575E-21 1.05117510066775E-02 -5.09116438600026E-03
-2.11758236813575E-21 -1.88630961874335E-03 8.01422750665777E-03
-2.11758236813575E-21 -6.45555101225136E-03 -4.16116869836002E-03
-2.11758236813575E-21 1.69728342212808E-03 -3.36412290447199E-03
-2.11758236813575E-21 -6.45555101225136E-03 -4.16116869836002E-03
-2.11758236813575E-21 1.69728342212808E-03 -3.36412290447199E-03
-2.11758236813575E-21 4.22021275329134E-03 6.80861298313427E-03
-2.11758236813575E-21 -2.85001570313498E-03 8.27768097130116E-03
-2.11758236813575E-21 4.22021275329134E-03 6.80861298313427E-03
-2.11758236813575E-21 -2.85001570313498E-03 8.27768097130116E-03
4.36552506835935E-03 -1.52966044953966E-03 -3.03231404099137E-03
-4.36552506835935E-03 -1.52966044953966E-03 -3.03231404099137E-03
4.79889773945462E-03 7.16318054821435E-04 -2.49822660022608E-03
-4.79889773945462E-03 7.16318054821435E-04 -2.49822660022608E-03
4.36552506835935E-03 -1.52966044953966E-03 -3.03231404099137E-03
-4.36552506835935E-03 -1.52966044953966E-03 -3.03231404099137E-03
4.79889773945462E-03 7.16318054821435E-04 -2.49822660022608E-03
-4.79889773945462E-03 7.16318054821435E-04 -2.49822660022608E-03
At the end of Broyden step 0, total energy= -9.29763133173884E+01 Ha.
BROYDEN STEP NUMBER 1
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -92.986064085523 -9.299E+01 5.189E-06 9.672E+00 3.275E-03
3.495E-02
ETOT 2 -92.986845524575 -7.814E-04 2.011E-06 7.732E-02 6.190E-04
3.464E-02
ETOT 3 -92.986855671382 -1.015E-05 1.220E-06 9.511E-02 8.762E-05
3.459E-02
ETOT 4 -92.986864184825 -8.513E-06 9.932E-07 3.279E-03 8.005E-05
3.454E-02
ETOT 5 -92.986864830079 -6.453E-07 7.326E-07 1.860E-03 3.625E-05
3.451E-02
ETOT 6 -92.986865099326 -2.692E-07 4.914E-07 1.559E-04 2.210E-05
3.450E-02
ETOT 7 -92.986865127729 -2.840E-08 3.740E-07 7.895E-06 6.590E-06
3.449E-02
ETOT 8 -92.986865128428 -6.997E-10 2.608E-07 6.648E-06 1.168E-06
3.449E-02
ETOT 9 -92.986865129170 -7.423E-10 2.003E-07 1.058E-07 1.758E-06
3.449E-02
At SCF step 9, forces are converged :
for the second time, max diff in force= 1.758E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.09449181E-05 sigma(3 2)= -2.21001558E-05
sigma(2 2)= 6.59911346E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.33105852E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
0.00000000000000E+00 1.70397257480606E+00 1.16226853004705E+01
0.00000000000000E+00 6.09394105143229E+00 1.27685968625256E+01
7.21573026976491E+00 1.70397257480606E+00 1.16226853004705E+01
7.21573026976491E+00 6.09394105143229E+00 1.27685968625256E+01
3.60786513488245E+00 1.06256834570648E-02 9.32298519177612E+00
3.60786513488245E+00 7.18622841441972E+00 9.33351522271230E+00
1.08235954046474E+01 1.06256834570648E-02 9.32298519177612E+00
1.08235954046474E+01 7.18622841441972E+00 9.33351522271230E+00
3.60786513488245E+00 3.61837689350600E+00 6.74104219144994E+00
3.60786513488245E+00 1.08217091026455E+01 6.75414758334259E+00
1.08235954046474E+01 3.61837689350600E+00 6.74104219144994E+00
1.08235954046474E+01 1.08217091026455E+01 6.75414758334259E+00
0.00000000000000E+00 3.60140959148707E+00 4.19084190634389E+00
0.00000000000000E+00 1.08252926956864E+01 4.19163895213778E+00
7.21573026976491E+00 3.60140959148707E+00 4.19084190634389E+00
7.21573026976491E+00 1.08252926956864E+01 4.19163895213778E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.25763665723538E+00 -1.52965283267050E-03 -3.03228369053082E-03
2.25763665723538E+00 -1.52965283267050E-03 -3.03228369053082E-03
-2.25720328456428E+00 7.21644659543660E+00 -2.49819624976553E-03
2.25720328456428E+00 7.21644659543660E+00 -2.49819624976553E-03
4.95809361252953E+00 -1.52965283267050E-03 -3.03228369053082E-03
9.47336692700029E+00 -1.52965283267050E-03 -3.03228369053082E-03
4.95852698520062E+00 7.21644659543660E+00 -2.49819624976553E-03
9.47293355432919E+00 7.21644659543660E+00 -2.49819624976553E-03
Cartesian forces (hart/bohr); max,rms= 3.44933E-02 1.14847E-02 (free atoms)
1.20853450867176E-20 6.29201745903081E-03 -3.44933459031140E-02
1.20853450867176E-20 1.05984745079905E-02 -2.53797640489757E-02
1.20853450867176E-20 6.29201745903081E-03 -3.44933459031140E-02
1.20853450867176E-20 1.05984745079905E-02 -2.53797640489757E-02
1.20853450867176E-20 8.22649388707600E-03 2.17008947836170E-02
1.20853450867176E-20 -2.59111098780015E-02 3.44824690653686E-02
1.20853450867176E-20 8.22649388707600E-03 2.17008947836170E-02
1.20853450867176E-20 -2.59111098780015E-02 3.44824690653686E-02
1.20853450867176E-20 8.80909171219379E-03 -4.14217998582279E-03
1.20853450867176E-20 -2.94826648501894E-03 1.00293709422707E-02
1.20853450867176E-20 8.80909171219379E-03 -4.14217998582279E-03
1.20853450867176E-20 -2.94826648501894E-03 1.00293709422707E-02
1.20853450867176E-20 -5.61257658385568E-03 -3.95724342619311E-03
1.20853450867176E-20 1.39882575255805E-03 -1.85087860668057E-03
1.20853450867176E-20 -5.61257658385568E-03 -3.95724342619311E-03
1.20853450867176E-20 1.39882575255805E-03 -1.85087860668057E-03
1.20853450867176E-20 3.81357554394101E-03 6.42302600079745E-03
1.20853450867176E-20 -3.02848398405398E-03 8.68082813226858E-03
1.20853450867176E-20 3.81357554394101E-03 6.42302600079745E-03
1.20853450867176E-20 -3.02848398405398E-03 8.68082813226858E-03
3.98547184043252E-03 -1.50423649862069E-03 -3.08668080861851E-03
-3.98547184043252E-03 -1.50423649862069E-03 -3.08668080861851E-03
4.27116988368200E-03 6.85215532690666E-04 -2.65990766814959E-03
-4.27116988368200E-03 6.85215532690666E-04 -2.65990766814959E-03
3.98547184043252E-03 -1.50423649862069E-03 -3.08668080861851E-03
-3.98547184043252E-03 -1.50423649862069E-03 -3.08668080861851E-03
4.27116988368200E-03 6.85215532690666E-04 -2.65990766814959E-03
-4.27116988368200E-03 6.85215532690666E-04 -2.65990766814959E-03
At the end of Broyden step 1, total energy= -9.29868651291705E+01 Ha.
BROYDEN STEP NUMBER 2
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.012503184929 -9.301E+01 5.373E-04 1.722E+02 5.659E-02
3.907E-02
ETOT 2 -93.028691174355 -1.619E-02 1.258E-04 2.229E+00 7.217E-03
4.091E-02
ETOT 3 -93.029026656322 -3.355E-04 3.721E-05 1.273E-01 7.950E-04
4.158E-02
ETOT 4 -93.029045003123 -1.835E-05 3.139E-05 3.573E-03 3.079E-04
4.175E-02
ETOT 5 -93.029045199502 -1.964E-07 1.218E-05 4.069E-03 2.098E-05
4.177E-02
ETOT 6 -93.029045519225 -3.197E-07 9.350E-06 2.038E-04 2.050E-05
4.178E-02
ETOT 7 -93.029045540511 -2.129E-08 3.571E-06 1.211E-06 7.619E-06
4.178E-02
ETOT 8 -93.029045540667 -1.560E-10 2.659E-06 7.687E-07 2.493E-07
4.178E-02
ETOT 9 -93.029045540782 -1.148E-10 1.042E-06 2.146E-08 4.266E-07
4.178E-02
At SCF step 9, forces are converged :
for the second time, max diff in force= 4.266E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.55323130E-05 sigma(3 2)= -2.57488681E-05
sigma(2 2)= 7.73486886E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.23077360E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.33175137356391E-17 1.79557187143778E+00 1.10940725262457E+01
1.33175137356391E-17 6.25741591687564E+00 1.23829356193638E+01
7.21573026976491E+00 1.79557187143778E+00 1.10940725262457E+01
7.21573026976491E+00 6.25741591687564E+00 1.23829356193638E+01
3.60786513488245E+00 1.39281963662295E-01 9.65917300811886E+00
3.60786513488245E+00 6.78649568327603E+00 9.86130919697247E+00
1.08235954046474E+01 1.39281963662295E-01 9.65917300811886E+00
1.08235954046474E+01 6.78649568327603E+00 9.86130919697247E+00
3.60786513488245E+00 3.75494355648160E+00 6.67662233827120E+00
3.60786513488245E+00 1.07782644257727E+01 6.90415329468373E+00
1.08235954046474E+01 3.75494355648160E+00 6.67662233827120E+00
1.08235954046474E+01 1.07782644257727E+01 6.90415329468373E+00
1.33175137356391E-17 3.51473364730743E+00 4.13027232765035E+00
1.33175137356391E-17 1.08470175938233E+01 4.16134489890118E+00
7.21573026976491E+00 3.51473364730743E+00 4.13027232765035E+00
7.21573026976491E+00 1.08470175938233E+01 4.16134489890118E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.19639122337277E+00 -2.44818274361096E-02 -4.99808172175598E-02
2.19639122337276E+00 -2.44818274361096E-02 -4.99808172175598E-02
-2.19140054403465E+00 7.22692905363061E+00 -4.27960912100621E-02
2.19140054403465E+00 7.22692905363061E+00 -4.27960912100621E-02
5.01933904639213E+00 -2.44818274361096E-02 -4.99808172175598E-02
9.41212149313769E+00 -2.44818274361096E-02 -4.99808172175598E-02
5.02432972573026E+00 7.22692905363061E+00 -4.27960912100621E-02
9.40713081379957E+00 7.22692905363061E+00 -4.27960912100621E-02
Cartesian forces (hart/bohr); max,rms= 4.17813E-02 1.27930E-02 (free atoms)
-2.15161494190936E-20 4.17812582905422E-02 1.38568346879200E-02
-2.15161494190936E-20 -1.89329374310401E-02 2.56055058880967E-03
-2.15161494190936E-20 4.17812582905422E-02 1.38568346879200E-02
-2.15161494190936E-20 -1.89329374310401E-02 2.56055058880967E-03
-2.15161494190936E-20 -2.69099888172857E-02 -3.14485324745672E-02
-2.15161494190936E-20 1.85540447860593E-02 -2.38584111821290E-02
-2.15161494190936E-20 -2.69099888172857E-02 -3.14485324745672E-02
-2.15161494190936E-20 1.85540447860593E-02 -2.38584111821290E-02
-2.15161494190936E-20 -7.78116463200190E-03 4.44454848019761E-03
-2.15161494190936E-20 -6.15940911009197E-03 1.81365541101871E-02
-2.15161494190936E-20 -7.78116463200190E-03 4.44454848019761E-03
-2.15161494190936E-20 -6.15940911009197E-03 1.81365541101871E-02
-2.15161494190936E-20 1.12743538694810E-02 1.64364211385807E-03
-2.15161494190936E-20 -2.84332574508973E-03 1.72476618028259E-02
-2.15161494190936E-20 1.12743538694810E-02 1.64364211385807E-03
-2.15161494190936E-20 -2.84332574508973E-03 1.72476618028259E-02
-2.15161494190936E-20 -4.76644676193021E-03 8.13954951927462E-04
-2.15161494190936E-20 -4.35727317603755E-03 1.26424756559869E-02
-2.15161494190936E-20 -4.76644676193021E-03 8.13954951927462E-04
-2.15161494190936E-20 -4.35727317603755E-03 1.26424756559869E-02
-1.15775334746378E-03 -4.68594234970197E-04 -3.49394048269328E-03
1.15775334746378E-03 -4.68594234970197E-04 -3.49394048269328E-03
-2.32763347072133E-03 5.39038598667579E-04 -4.52569888481495E-03
2.32763347072133E-03 5.39038598667579E-04 -4.52569888481495E-03
-1.15775334746378E-03 -4.68594234970197E-04 -3.49394048269328E-03
1.15775334746378E-03 -4.68594234970197E-04 -3.49394048269328E-03
-2.32763347072133E-03 5.39038598667579E-04 -4.52569888481495E-03
2.32763347072133E-03 5.39038598667579E-04 -4.52569888481495E-03
At the end of Broyden step 2, total energy= -9.30290455407822E+01 Ha.
BROYDEN STEP NUMBER 3
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.042405480071 -9.304E+01 3.821E-05 2.697E+01 2.587E-02
2.762E-02
ETOT 2 -93.044960733610 -2.555E-03 2.540E-06 1.530E+00 2.085E-03
2.632E-02
ETOT 3 -93.045056549592 -9.582E-05 9.140E-07 1.192E-01 4.637E-04
2.614E-02
ETOT 4 -93.045062310349 -5.761E-06 3.382E-07 1.037E-02 1.049E-04
2.611E-02
ETOT 5 -93.045063939578 -1.629E-06 2.330E-07 6.580E-04 6.053E-05
2.608E-02
ETOT 6 -93.045064047492 -1.079E-07 1.035E-07 9.252E-06 1.943E-05
2.606E-02
ETOT 7 -93.045064049426 -1.934E-09 8.067E-08 8.933E-06 2.696E-06
2.606E-02
ETOT 8 -93.045064050865 -1.439E-09 3.972E-08 5.428E-07 2.008E-06
2.606E-02
At SCF step 8, forces are converged :
for the second time, max diff in force= 2.008E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.19399742E-05 sigma(3 2)= -2.94506384E-05
sigma(2 2)= 7.79417969E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.54229566E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-5.24742174242871E-19 1.79142699311517E+00 1.12702333684638E+01
-5.24742174242871E-19 6.19398826227030E+00 1.25078634632856E+01
7.21573026976491E+00 1.79142699311517E+00 1.12702333684638E+01
7.21573026976491E+00 6.19398826227030E+00 1.25078634632856E+01
3.60786513488245E+00 8.23579726873055E-02 9.53404725174762E+00
3.60786513488245E+00 6.92387569732511E+00 9.67878675462556E+00
1.08235954046474E+01 8.23579726873054E-02 9.53404725174762E+00
1.08235954046474E+01 6.92387569732511E+00 9.67878675462556E+00
3.60786513488245E+00 3.70733502064512E+00 6.69949781691315E+00
3.60786513488245E+00 1.07887338115102E+01 6.86686312013994E+00
1.08235954046474E+01 3.70733502064512E+00 6.69949781691315E+00
1.08235954046474E+01 1.07887338115102E+01 6.86686312013994E+00
-5.24742174242871E-19 3.54911270975552E+00 4.15052026140239E+00
-5.24742174242871E-19 1.08384346158532E+01 4.18121507669820E+00
7.21573026976491E+00 3.54911270975552E+00 4.15052026140239E+00
7.21573026976491E+00 1.08384346158532E+01 4.18121507669820E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.21645364630668E+00 -1.74781916819009E-02 -3.72165805567727E-02
2.21645364630668E+00 -1.74781916819009E-02 -3.72165805567727E-02
-2.21358505459388E+00 7.22394775059737E+00 -3.27539727946864E-02
2.21358505459388E+00 7.22394775059737E+00 -3.27539727946864E-02
4.99927662345823E+00 -1.74781916819009E-02 -3.72165805567727E-02
9.43218391607159E+00 -1.74781916819009E-02 -3.72165805567727E-02
5.00214521517103E+00 7.22394775059737E+00 -3.27539727946864E-02
9.42931532435880E+00 7.22394775059737E+00 -3.27539727946864E-02
Cartesian forces (hart/bohr); max,rms= 2.60588E-02 6.94478E-03 (free atoms)
-4.25170834852256E-22 2.60587765009530E-02 -5.41764536561153E-03
-4.25170834852256E-22 -6.12718198439302E-03 -1.38834363671813E-02
-4.25170834852256E-22 2.60587765009530E-02 -5.41764536561153E-03
-4.25170834852256E-22 -6.12718198439302E-03 -1.38834363671813E-02
-4.25170834852256E-22 -9.66557854229448E-03 -1.22823649448514E-02
-4.25170834852256E-22 3.86281968119453E-03 2.70529508177969E-03
-4.25170834852256E-22 -9.66557854229448E-03 -1.22823649448514E-02
-4.25170834852256E-22 3.86281968119453E-03 2.70529508177969E-03
-4.25170834852256E-22 -4.35694986673895E-03 1.53405938650040E-03
-4.25170834852256E-22 -7.15350327432891E-03 1.65441514481993E-02
-4.25170834852256E-22 -4.35694986673895E-03 1.53405938650040E-03
-4.25170834852256E-22 -7.15350327432891E-03 1.65441514481993E-02
-4.25170834852256E-22 4.52444232909551E-03 -8.05062673595004E-04
-4.25170834852256E-22 -1.41816738630714E-03 1.06277467826164E-02
-4.25170834852256E-22 4.52444232909551E-03 -8.05062673595004E-04
-4.25170834852256E-22 -1.41816738630714E-03 1.06277467826164E-02
-4.25170834852256E-22 -1.31036851887160E-03 3.25649877678776E-03
-4.25170834852256E-22 -3.76807749460999E-03 1.10162880748819E-02
-4.25170834852256E-22 -1.31036851887160E-03 3.25649877678776E-03
-4.25170834852256E-22 -3.76807749460999E-03 1.10162880748819E-02
7.61051962780412E-04 -1.03234823819053E-03 -3.07830972644708E-03
-7.61051962780413E-04 -1.03234823819053E-03 -3.07830972644708E-03
1.18118105003673E-04 7.09242516341069E-04 -3.56945537331598E-03
-1.18118105003673E-04 7.09242516341069E-04 -3.56945537331598E-03
7.61051962780413E-04 -1.03234823819053E-03 -3.07830972644708E-03
-7.61051962780412E-04 -1.03234823819053E-03 -3.07830972644708E-03
1.18118105003673E-04 7.09242516341069E-04 -3.56945537331598E-03
-1.18118105003673E-04 7.09242516341069E-04 -3.56945537331598E-03
At the end of Broyden step 3, total energy= -9.30450640508655E+01 Ha.
BROYDEN STEP NUMBER 4
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.048683182848 -9.305E+01 2.645E-06 2.573E+00 2.486E-03
2.357E-02
ETOT 2 -93.048873210104 -1.900E-04 4.854E-07 6.911E-02 8.612E-04
2.327E-02
ETOT 3 -93.048877132831 -3.923E-06 1.262E-07 2.361E-03 6.515E-05
2.327E-02
ETOT 4 -93.048877249439 -1.166E-07 1.594E-07 5.617E-04 1.931E-05
2.326E-02
ETOT 5 -93.048877299141 -4.970E-08 4.839E-08 2.684E-05 1.129E-05
2.325E-02
ETOT 6 -93.048877303161 -4.020E-09 6.196E-08 1.486E-06 3.086E-06
2.325E-02
ETOT 7 -93.048877303322 -1.613E-10 1.966E-08 5.958E-07 7.045E-07
2.325E-02
At SCF step 7, forces are converged :
for the second time, max diff in force= 7.045E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.11235786E-05 sigma(3 2)= -2.83187795E-05
sigma(2 2)= 7.67631309E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.50297915E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-7.12810821113428E-19 1.82278947388581E+00 1.12491277010782E+01
-7.12810821113428E-19 6.19157508660868E+00 1.24834606130567E+01
7.21573026976491E+00 1.82278947388581E+00 1.12491277010782E+01
7.21573026976491E+00 6.19157508660868E+00 1.24834606130567E+01
3.60786513488245E+00 7.50592613874188E-02 9.53106153883905E+00
3.60786513488245E+00 6.91539178850212E+00 9.69562952038292E+00
1.08235954046474E+01 7.50592613874188E-02 9.53106153883905E+00
1.08235954046474E+01 6.91539178850212E+00 9.69562952038292E+00
3.60786513488245E+00 3.70742859137935E+00 6.69895277573592E+00
3.60786513488245E+00 1.07804003423454E+01 6.88845122011518E+00
1.08235954046474E+01 3.70742859137935E+00 6.69895277573592E+00
1.08235954046474E+01 1.07804003423454E+01 6.88845122011518E+00
-7.12810821113428E-19 3.55173553001313E+00 4.14796628392845E+00
-7.12810821113428E-19 1.08375585766494E+01 4.19178941000877E+00
7.21573026976491E+00 3.55173553001313E+00 4.14796628392845E+00
7.21573026976491E+00 1.08375585766494E+01 4.19178941000877E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.21374094775311E+00 -1.92559713052348E-02 -4.20458332690522E-02
2.21374094775311E+00 -1.92559713052348E-02 -4.20458332690522E-02
-2.21140763922324E+00 7.22504473000295E+00 -3.79167991612866E-02
2.21140763922324E+00 7.22504473000295E+00 -3.79167991612866E-02
5.00198932201180E+00 -1.92559713052348E-02 -4.20458332690522E-02
9.42947121751801E+00 -1.92559713052348E-02 -4.20458332690522E-02
5.00432263054167E+00 7.22504473000295E+00 -3.79167991612866E-02
9.42713790898815E+00 7.22504473000295E+00 -3.79167991612866E-02
Cartesian forces (hart/bohr); max,rms= 2.32488E-02 6.26192E-03 (free atoms)
2.76514661910584E-21 2.32488201594196E-02 -5.94831297330762E-03
2.76514661910584E-21 -5.51223240541550E-03 -1.15332928622402E-02
2.76514661910584E-21 2.32488201594196E-02 -5.94831297330762E-03
2.76514661910584E-21 -5.51223240541550E-03 -1.15332928622402E-02
2.76514661910584E-21 -7.55431768571492E-03 -1.09894589938324E-02
2.76514661910584E-21 4.20470220421479E-03 1.96737163142085E-04
2.76514661910584E-21 -7.55431768571492E-03 -1.09894589938324E-02
2.76514661910584E-21 4.20470220421479E-03 1.96737163142085E-04
2.76514661910584E-21 -4.42116402141259E-03 1.48073201339999E-03
2.76514661910584E-21 -7.40392730574304E-03 1.49447361611632E-02
2.76514661910584E-21 -4.42116402141259E-03 1.48073201339999E-03
2.76514661910584E-21 -7.40392730574304E-03 1.49447361611632E-02
2.76514661910584E-21 4.49210505238917E-03 -6.85816251670916E-04
2.76514661910584E-21 -1.49801505866232E-03 1.05520572676991E-02
2.76514661910584E-21 4.49210505238917E-03 -6.85816251670916E-04
2.76514661910584E-21 -1.49801505866232E-03 1.05520572676991E-02
2.76514661910584E-21 -1.60034294878384E-03 3.51174574877260E-03
2.76514661910584E-21 -3.35623500603307E-03 1.07505394710657E-02
2.76514661910584E-21 -1.60034294878384E-03 3.51174574877260E-03
2.76514661910584E-21 -3.35623500603307E-03 1.07505394710657E-02
7.18295235690154E-04 -1.09116635406056E-03 -2.84140429045725E-03
-7.18295235690154E-04 -1.09116635406056E-03 -2.84140429045725E-03
1.71023758976069E-04 7.91469861931428E-04 -3.29842908163851E-03
-1.71023758976069E-04 7.91469861931428E-04 -3.29842908163851E-03
7.18295235690154E-04 -1.09116635406056E-03 -2.84140429045725E-03
-7.18295235690154E-04 -1.09116635406056E-03 -2.84140429045725E-03
1.71023758976069E-04 7.91469861931428E-04 -3.29842908163851E-03
-1.71023758976069E-04 7.91469861931428E-04 -3.29842908163851E-03
At the end of Broyden step 4, total energy= -9.30488773033223E+01 Ha.
BROYDEN STEP NUMBER 5
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.055108796184 -9.306E+01 7.597E-05 7.755E+01 2.840E-02
1.342E-02
ETOT 2 -93.061904819820 -6.796E-03 1.004E-05 2.682E+00 6.547E-03
1.540E-02
ETOT 3 -93.062076530313 -1.717E-04 3.093E-06 1.096E-01 4.886E-04
1.547E-02
ETOT 4 -93.062081703116 -5.173E-06 1.875E-06 3.201E-02 1.616E-04
1.551E-02
ETOT 5 -93.062084705074 -3.002E-06 6.563E-07 1.443E-03 7.458E-05
1.552E-02
ETOT 6 -93.062084912002 -2.069E-07 4.019E-07 4.963E-05 3.562E-05
1.553E-02
ETOT 7 -93.062084918556 -6.554E-09 1.542E-07 1.839E-05 5.237E-06
1.553E-02
ETOT 8 -93.062084921164 -2.609E-09 9.241E-08 4.988E-07 2.270E-06
1.552E-02
ETOT 9 -93.062084921296 -1.317E-10 3.650E-08 2.954E-08 9.269E-07
1.552E-02
At SCF step 9, forces are converged :
for the second time, max diff in force= 9.269E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.59734898E-05 sigma(3 2)= -2.01739692E-05
sigma(2 2)= 5.84660502E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.17973183E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.10938960325897E-18 2.07824111160487E+00 1.10969414979401E+01
1.10938960325897E-18 6.16094387296134E+00 1.23107893016939E+01
7.21573026976491E+00 2.07824111160487E+00 1.10969414979401E+01
7.21573026976491E+00 6.16094387296134E+00 1.23107893016939E+01
3.60786513488245E+00 1.56692042867398E-02 9.48451045533974E+00
3.60786513488245E+00 6.87664275010706E+00 9.78450024598260E+00
1.08235954046474E+01 1.56692042867399E-02 9.48451045533974E+00
1.08235954046474E+01 6.87664275010706E+00 9.78450024598260E+00
3.60786513488245E+00 3.69465243269427E+00 6.69947973407427E+00
3.60786513488245E+00 1.07046732583215E+01 7.06077212144336E+00
1.08235954046474E+01 3.69465243269427E+00 6.69947973407427E+00
1.08235954046474E+01 1.07046732583215E+01 7.06077212144336E+00
1.10938960325897E-18 3.58291104931958E+00 4.13073025100808E+00
1.10938960325897E-18 1.08268777669408E+01 4.29106664843934E+00
7.21573026976491E+00 3.58291104931958E+00 4.13073025100808E+00
7.21573026976491E+00 1.08268777669408E+01 4.29106664843934E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.19466004120425E+00 -3.40989319600836E-02 -8.01212648356050E-02
2.19466004120425E+00 -3.40989319600836E-02 -8.01212648356049E-02
-2.19685851598980E+00 7.23489410058686E+00 -7.93562229959396E-02
2.19685851598980E+00 7.23489410058686E+00 -7.93562229959396E-02
5.02107022856067E+00 -3.40989319600836E-02 -8.01212648356049E-02
9.41039031096914E+00 -3.40989319600836E-02 -8.01212648356050E-02
5.01887175377511E+00 7.23489410058686E+00 -7.93562229959396E-02
9.41258878575471E+00 7.23489410058686E+00 -7.93562229959396E-02
Cartesian forces (hart/bohr); max,rms= 1.55247E-02 5.26854E-03 (free atoms)
-3.46375973073634E-21 -1.01753953702144E-02 -1.34470824492189E-02
-3.46375973073634E-21 7.62083904827178E-03 7.84914760063659E-03
-3.46375973073634E-21 -1.01753953702144E-02 -1.34470824492189E-02
-3.46375973073634E-21 7.62083904827178E-03 7.84914760063659E-03
-3.46375973073634E-21 1.25344969465566E-02 2.15898397693992E-03
-3.46375973073634E-21 4.94437318960903E-03 -1.55247016575344E-02
-3.46375973073634E-21 1.25344969465566E-02 2.15898397693992E-03
-3.46375973073634E-21 4.94437318960903E-03 -1.55247016575344E-02
-3.46375973073634E-21 -3.56702453339676E-03 -5.78094937963697E-04
-3.46375973073634E-21 -8.46822959202331E-03 7.89711991586575E-04
-3.46375973073634E-21 -3.56702453339676E-03 -5.78094937963697E-04
-3.46375973073634E-21 -8.46822959202331E-03 7.89711991586575E-04
-3.46375973073634E-21 2.30571467527479E-03 -7.17578607835671E-05
-3.46375973073634E-21 -2.11531643180724E-03 7.63711746493105E-03
-3.46375973073634E-21 2.30571467527479E-03 -7.17578607835671E-05
-3.46375973073634E-21 -2.11531643180724E-03 7.63711746493105E-03
-3.46375973073634E-21 -3.36247102688214E-03 6.27695388978047E-03
-3.46375973073634E-21 7.28795980943917E-04 8.14994098327638E-03
-3.46375973073634E-21 -3.36247102688214E-03 6.27695388978047E-03
-3.46375973073634E-21 7.28795980943917E-04 8.14994098327638E-03
6.81790517712496E-04 -1.60347176760495E-03 -7.65905941550521E-04
-6.81790517712496E-04 -1.60347176760495E-03 -7.65905941550521E-04
9.88122307270037E-04 1.38058032443881E-03 -8.54203559274667E-04
-9.88122307270037E-04 1.38058032443881E-03 -8.54203559274667E-04
6.81790517712496E-04 -1.60347176760495E-03 -7.65905941550521E-04
-6.81790517712496E-04 -1.60347176760495E-03 -7.65905941550521E-04
9.88122307270037E-04 1.38058032443881E-03 -8.54203559274667E-04
-9.88122307270037E-04 1.38058032443881E-03 -8.54203559274667E-04
At the end of Broyden step 5, total energy= -9.30620849212959E+01 Ha.
BROYDEN STEP NUMBER 6
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.063589273249 -9.306E+01 6.733E-07 1.062E+00 5.619E-03
1.205E-02
ETOT 2 -93.063701890944 -1.126E-04 7.807E-08 6.354E-02 8.304E-04
1.170E-02
ETOT 3 -93.063706009237 -4.118E-06 2.054E-08 4.410E-03 7.153E-05
1.168E-02
ETOT 4 -93.063706206603 -1.974E-07 7.885E-09 3.178E-04 2.435E-05
1.167E-02
ETOT 5 -93.063706272542 -6.594E-08 2.817E-09 2.265E-05 1.020E-05
1.167E-02
ETOT 6 -93.063706277158 -4.615E-09 1.359E-09 3.307E-07 6.201E-06
1.166E-02
ETOT 7 -93.063706277239 -8.123E-11 6.511E-10 3.881E-07 5.999E-07
1.166E-02
ETOT 8 -93.063706277292 -5.301E-11 3.477E-10 1.698E-08 3.467E-07
1.166E-02
At SCF step 8, forces are converged :
for the second time, max diff in force= 3.467E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.54570606E-05 sigma(3 2)= -2.00162935E-05
sigma(2 2)= 6.22083145E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.22272807E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-6.83172038948578E-21 2.04561307883875E+00 1.11068558056810E+01
-6.83172038948578E-21 6.16794904593014E+00 1.23374046354449E+01
7.21573026976491E+00 2.04561307883875E+00 1.11068558056810E+01
7.21573026976491E+00 6.16794904593014E+00 1.23374046354449E+01
3.60786513488245E+00 2.94696650021956E-02 9.48560894931100E+00
3.60786513488245E+00 6.88982190194912E+00 9.75722358312849E+00
1.08235954046474E+01 2.94696650021956E-02 9.48560894931100E+00
1.08235954046474E+01 6.88982190194912E+00 9.75722358312849E+00
3.60786513488245E+00 3.69084835320308E+00 6.69986976610316E+00
3.60786513488245E+00 1.07050507784439E+01 7.04416373195494E+00
1.08235954046474E+01 3.69084835320308E+00 6.69986976610316E+00
1.08235954046474E+01 1.07050507784439E+01 7.04416373195494E+00
-6.83172038948579E-21 3.58310656389386E+00 4.13301615927130E+00
-6.83172038948579E-21 1.08258049403494E+01 4.28879187958191E+00
7.21573026976491E+00 3.58310656389386E+00 4.13301615927130E+00
7.21573026976491E+00 1.08258049403494E+01 4.28879187958191E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.19666776081066E+00 -3.37595305132789E-02 -7.66786343794211E-02
2.19666776081066E+00 -3.37595305132789E-02 -7.66786343794211E-02
-2.19828610481322E+00 7.23498119560753E+00 -7.57787241739876E-02
2.19828610481322E+00 7.23498119560753E+00 -7.57787241739876E-02
5.01906250895425E+00 -3.37595305132789E-02 -7.66786343794211E-02
9.41239803057557E+00 -3.37595305132789E-02 -7.66786343794211E-02
5.01744416495168E+00 7.23498119560753E+00 -7.57787241739876E-02
9.41401637457813E+00 7.23498119560753E+00 -7.57787241739876E-02
Cartesian forces (hart/bohr); max,rms= 1.16638E-02 3.80959E-03 (free atoms)
5.84414919634608E-21 -3.74666362199203E-03 -1.16638140166456E-02
5.84414919634608E-21 5.07223483688707E-03 3.59787149265496E-03
5.84414919634608E-21 -3.74666362199203E-03 -1.16638140166456E-02
5.84414919634608E-21 5.07223483688707E-03 3.59787149265496E-03
5.84414919634608E-21 8.23090581211378E-03 4.37433569226450E-04
5.84414919634608E-21 3.49235429916348E-03 -1.10751272936086E-02
5.84414919634608E-21 8.23090581211378E-03 4.37433569226450E-04
5.84414919634608E-21 3.49235429916348E-03 -1.10751272936086E-02
5.84414919634608E-21 -2.92677336400980E-03 -9.49800251824392E-04
5.84414919634608E-21 -6.91125062015212E-03 2.26923484088499E-03
5.84414919634608E-21 -2.92677336400980E-03 -9.49800251824392E-04
5.84414919634608E-21 -6.91125062015212E-03 2.26923484088499E-03
5.84414919634608E-21 1.78503037282777E-03 -4.30721245622462E-04
5.84414919634608E-21 -1.82632100054960E-03 6.84283235734992E-03
5.84414919634608E-21 1.78503037282777E-03 -4.30721245622462E-04
5.84414919634608E-21 -1.82632100054960E-03 6.84283235734992E-03
5.84414919634608E-21 -3.31090169680289E-03 6.42607950974623E-03
5.84414919634608E-21 7.21153650302633E-04 8.43956471392378E-03
5.84414919634608E-21 -3.31090169680289E-03 6.42607950974623E-03
5.84414919634608E-21 7.21153650302633E-04 8.43956471392378E-03
7.31555646633700E-04 -1.58344335252265E-03 -9.16814116010189E-04
-7.31555646633700E-04 -1.58344335252265E-03 -9.16814116010189E-04
9.40393452316817E-04 1.29355901862851E-03 -1.02996272203245E-03
-9.40393452316817E-04 1.29355901862851E-03 -1.02996272203245E-03
7.31555646633700E-04 -1.58344335252265E-03 -9.16814116010189E-04
-7.31555646633700E-04 -1.58344335252265E-03 -9.16814116010189E-04
9.40393452316817E-04 1.29355901862851E-03 -1.02996272203245E-03
-9.40393452316817E-04 1.29355901862851E-03 -1.02996272203245E-03
At the end of Broyden step 6, total energy= -9.30637062772918E+01 Ha.
BROYDEN STEP NUMBER 7
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.065925219162 -9.307E+01 2.187E-06 1.212E+00 5.713E-03
8.452E-03
ETOT 2 -93.066097967707 -1.727E-04 1.909E-07 4.230E-02 7.618E-04
8.303E-03
ETOT 3 -93.066101975437 -4.008E-06 6.755E-08 1.421E-03 6.679E-05
8.290E-03
ETOT 4 -93.066102083296 -1.079E-07 3.474E-08 4.498E-04 1.795E-05
8.286E-03
ETOT 5 -93.066102145321 -6.202E-08 1.693E-08 3.874E-05 1.147E-05
8.281E-03
ETOT 6 -93.066102149913 -4.593E-09 9.783E-09 1.372E-06 4.125E-06
8.280E-03
ETOT 7 -93.066102150026 -1.130E-10 4.950E-09 3.489E-07 4.940E-07
8.279E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 4.940E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.59500288E-05 sigma(3 2)= -1.74149698E-05
sigma(2 2)= 6.42799910E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.10725259E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
4.35738248886387E-19 2.03610996452392E+00 1.10762589018774E+01
4.35738248886387E-19 6.18133969625078E+00 1.23502771216291E+01
7.21573026976491E+00 2.03610996452392E+00 1.10762589018774E+01
7.21573026976491E+00 6.18133969625078E+00 1.23502771216291E+01
3.60786513488245E+00 5.18576887675866E-02 9.48157383765595E+00
3.60786513488245E+00 6.90541174507374E+00 9.71922909138248E+00
1.08235954046474E+01 5.18576887675866E-02 9.48157383765595E+00
1.08235954046474E+01 6.90541174507374E+00 9.71922909138248E+00
3.60786513488245E+00 3.67975152793225E+00 6.69846497354545E+00
3.60786513488245E+00 1.06830303188250E+01 7.05267989205685E+00
1.08235954046474E+01 3.67975152793225E+00 6.69846497354545E+00
1.08235954046474E+01 1.06830303188250E+01 7.05267989205685E+00
4.35738248886387E-19 3.59047199648030E+00 4.13241225583257E+00
4.35738248886387E-19 1.08198920997983E+01 4.31163287981500E+00
7.21573026976491E+00 3.59047199648030E+00 4.13241225583257E+00
7.21573026976491E+00 1.08198920997983E+01 4.31163287981500E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.19500761338640E+00 -3.82531657806261E-02 -7.95573355970043E-02
2.19500761338640E+00 -3.82531657806261E-02 -7.95573355970043E-02
-2.19619821235323E+00 7.23873811946785E+00 -7.91524836300142E-02
2.19619821235323E+00 7.23873811946785E+00 -7.91524836300142E-02
5.02072265637850E+00 -3.82531657806261E-02 -7.95573355970043E-02
9.41073788315132E+00 -3.82531657806260E-02 -7.95573355970043E-02
5.01953205741168E+00 7.23873811946785E+00 -7.91524836300142E-02
9.41192848211814E+00 7.23873811946785E+00 -7.91524836300142E-02
Cartesian forces (hart/bohr); max,rms= 8.27940E-03 2.19712E-03 (free atoms)
-9.83163242348741E-21 1.92428386344843E-03 -8.27939827991169E-03
-9.83163242348741E-21 2.99996236666244E-03 -1.31144834364833E-04
-9.83163242348741E-21 1.92428386344843E-03 -8.27939827991169E-03
-9.83163242348741E-21 2.99996236666244E-03 -1.31144834364833E-04
-9.83163242348741E-21 2.16638574189959E-03 -1.41697191084221E-03
-9.83163242348741E-21 1.10422464042923E-03 -5.58399978426109E-03
-9.83163242348741E-21 2.16638574189959E-03 -1.41697191084221E-03
-9.83163242348741E-21 1.10422464042923E-03 -5.58399978426109E-03
-9.83163242348741E-21 -1.22513786065600E-03 -2.42795029191907E-03
-9.83163242348741E-21 -2.93455875578057E-03 1.91379129713935E-03
-9.83163242348741E-21 -1.22513786065600E-03 -2.42795029191907E-03
-9.83163242348741E-21 -2.93455875578057E-03 1.91379129713935E-03
-9.83163242348741E-21 1.81323397318046E-04 -1.06476907967164E-03
-9.83163242348741E-21 -1.36835520514518E-03 4.18289069340137E-03
-9.83163242348741E-21 1.81323397318046E-04 -1.06476907967164E-03
-9.83163242348741E-21 -1.36835520514518E-03 4.18289069340137E-03
-9.83163242348741E-21 -3.91545826787375E-03 7.44534460239025E-03
-9.83163242348741E-21 1.90072924602193E-03 8.51158745390135E-03
-9.83163242348741E-21 -3.91545826787375E-03 7.44534460239025E-03
-9.83163242348741E-21 1.90072924602193E-03 8.51158745390135E-03
7.15803357431472E-04 -1.62019400263810E-03 -7.35046631573959E-04
-7.15803357431472E-04 -1.62019400263810E-03 -7.35046631573959E-04
8.79233060564636E-04 1.20349441947602E-03 -8.39643301356936E-04
-8.79233060564636E-04 1.20349441947602E-03 -8.39643301356936E-04
7.15803357431472E-04 -1.62019400263810E-03 -7.35046631573959E-04
-7.15803357431472E-04 -1.62019400263810E-03 -7.35046631573959E-04
8.79233060564637E-04 1.20349441947602E-03 -8.39643301356936E-04
-8.79233060564636E-04 1.20349441947602E-03 -8.39643301356936E-04
At the end of Broyden step 7, total energy= -9.30661021500262E+01 Ha.
BROYDEN STEP NUMBER 8
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.067635102092 -9.307E+01 7.611E-06 3.877E+00 5.458E-03
4.822E-03
ETOT 2 -93.068049739971 -4.146E-04 6.834E-07 1.269E-01 1.519E-03
5.076E-03
ETOT 3 -93.068059487310 -9.747E-06 2.835E-07 3.290E-03 1.207E-04
5.103E-03
ETOT 4 -93.068059752728 -2.654E-07 1.520E-07 4.204E-04 3.533E-05
5.110E-03
ETOT 5 -93.068059853783 -1.011E-07 7.812E-08 2.106E-05 1.284E-05
5.113E-03
ETOT 6 -93.068059859434 -5.652E-09 4.615E-08 3.867E-07 5.177E-06
5.114E-03
ETOT 7 -93.068059859503 -6.843E-11 2.405E-08 3.412E-07 4.263E-07
5.115E-03
ETOT 8 -93.068059859571 -6.868E-11 1.437E-08 9.724E-09 2.432E-07
5.115E-03
At SCF step 8, forces are converged :
for the second time, max diff in force= 2.432E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.77397447E-05 sigma(3 2)= -1.20974586E-05
sigma(2 2)= 6.31909121E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.76854245E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-9.59721765239616E-19 2.06224344546624E+00 1.09988354926624E+01
-9.59721765239616E-19 6.20093024384763E+00 1.23378967591481E+01
7.21573026976491E+00 2.06224344546624E+00 1.09988354926624E+01
7.21573026976491E+00 6.20093024384763E+00 1.23378967591481E+01
3.60786513488245E+00 7.57089341448532E-02 9.47313445752122E+00
3.60786513488245E+00 6.91480954020313E+00 9.68390303099275E+00
1.08235954046474E+01 7.57089341448532E-02 9.47313445752122E+00
1.08235954046474E+01 6.91480954020313E+00 9.68390303099275E+00
3.60786513488245E+00 3.66510819647474E+00 6.69187515104509E+00
3.60786513488245E+00 1.06417919231052E+01 7.09058373706227E+00
1.08235954046474E+01 3.66510819647474E+00 6.69187515104509E+00
1.08235954046474E+01 1.06417919231052E+01 7.09058373706227E+00
-9.59721765239616E-19 3.60241923025302E+00 4.12683785925222E+00
-9.59721765239616E-19 1.08095371319801E+01 4.35813207490554E+00
7.21573026976491E+00 3.60241923025302E+00 4.12683785925222E+00
7.21573026976491E+00 1.08095371319801E+01 4.35813207490554E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.18847451334255E+00 -4.84950523600328E-02 -8.99024762168473E-02
2.18847451334255E+00 -4.84950523600328E-02 -8.99024762168473E-02
-2.18942568370016E+00 7.24659410100448E+00 -9.06062505958378E-02
2.18942568370016E+00 7.24659410100448E+00 -9.06062505958378E-02
5.02725575642236E+00 -4.84950523600328E-02 -8.99024762168473E-02
9.40420478310745E+00 -4.84950523600328E-02 -8.99024762168473E-02
5.02630458606474E+00 7.24659410100448E+00 -9.06062505958378E-02
9.40515595346507E+00 7.24659410100448E+00 -9.06062505958379E-02
Cartesian forces (hart/bohr); max,rms= 5.11450E-03 1.83005E-03 (free atoms)
-1.29512850194017E-21 5.11450225022661E-03 -3.73056092031348E-03
-1.29512850194017E-21 1.52995101883760E-03 -1.73203866493050E-03
-1.29512850194017E-21 5.11450225022661E-03 -3.73056092031348E-03
-1.29512850194017E-21 1.52995101883760E-03 -1.73203866493050E-03
-1.29512850194017E-21 -3.81631857808529E-03 -2.75548749871810E-03
-1.29512850194017E-21 -1.69285101253183E-03 -9.53795038972470E-04
-1.29512850194017E-21 -3.81631857808529E-03 -2.75548749871810E-03
-1.29512850194017E-21 -1.69285101253183E-03 -9.53795038972470E-04
-1.29512850194017E-21 9.77154810247045E-04 -4.55970990062841E-03
-1.29512850194017E-21 2.91339134537576E-03 -1.06844316852523E-03
-1.29512850194017E-21 9.77154810247045E-04 -4.55970990062841E-03
-1.29512850194017E-21 2.91339134537576E-03 -1.06844316852523E-03
-1.29512850194017E-21 -1.88527507289838E-03 -1.81484059728846E-03
-1.29512850194017E-21 -8.70543751991188E-04 2.87726720155022E-04
-1.29512850194017E-21 -1.88527507289838E-03 -1.81484059728846E-03
-1.29512850194017E-21 -8.70543751991188E-04 2.87726720155022E-04
-1.29512850194017E-21 -5.28752347266868E-03 9.01420950976452E-03
-1.29512850194017E-21 4.10491999297360E-03 8.29863573302464E-03
-1.29512850194017E-21 -5.28752347266868E-03 9.01420950976452E-03
-1.29512850194017E-21 4.10491999297360E-03 8.29863573302464E-03
5.45584420455981E-04 -1.68261094464412E-03 -2.12563595424706E-04
-5.45584420455981E-04 -1.68261094464412E-03 -2.12563595424706E-04
7.26391223924731E-04 1.13890717990150E-03 -2.80284491359064E-04
-7.26391223924731E-04 1.13890717990150E-03 -2.80284491359064E-04
5.45584420455981E-04 -1.68261094464412E-03 -2.12563595424706E-04
-5.45584420455981E-04 -1.68261094464412E-03 -2.12563595424706E-04
7.26391223924731E-04 1.13890717990150E-03 -2.80284491359064E-04
-7.26391223924731E-04 1.13890717990150E-03 -2.80284491359064E-04
At the end of Broyden step 8, total energy= -9.30680598595715E+01 Ha.
BROYDEN STEP NUMBER 9
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.068454563940 -9.307E+01 1.865E-06 2.115E+00 1.844E-03
5.163E-03
ETOT 2 -93.068639778195 -1.852E-04 1.777E-07 8.585E-02 1.019E-03
4.951E-03
ETOT 3 -93.068641920713 -2.143E-06 6.585E-08 2.734E-02 9.745E-05
4.972E-03
ETOT 4 -93.068644854035 -2.933E-06 2.488E-08 9.623E-04 6.050E-05
4.943E-03
ETOT 5 -93.068644924206 -7.017E-08 1.803E-08 3.871E-04 1.800E-05
4.937E-03
ETOT 6 -93.068644972063 -4.786E-08 5.361E-09 2.084E-05 1.205E-05
4.938E-03
ETOT 7 -93.068644974989 -2.926E-09 4.941E-09 1.297E-06 3.356E-06
4.937E-03
ETOT 8 -93.068644975059 -7.056E-11 1.506E-09 2.445E-07 4.640E-07
4.937E-03
At SCF step 8, forces are converged :
for the second time, max diff in force= 4.640E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.87734623E-05 sigma(3 2)= -1.00260224E-05
sigma(2 2)= 6.14445783E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.54831342E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.93440709715427E-19 2.09115481082907E+00 1.09532276909706E+01
1.93440709715427E-19 6.20991848231126E+00 1.23189186079672E+01
7.21573026976491E+00 2.09115481082907E+00 1.09532276909706E+01
7.21573026976491E+00 6.20991848231126E+00 1.23189186079672E+01
3.60786513488245E+00 7.84364122201214E-02 9.46857169481997E+00
3.60786513488245E+00 6.90976396381056E+00 9.68033736819483E+00
1.08235954046474E+01 7.84364122201214E-02 9.46857169481997E+00
1.08235954046474E+01 6.90976396381056E+00 9.68033736819483E+00
3.60786513488245E+00 3.66189098654539E+00 6.68392493991093E+00
3.60786513488245E+00 1.06258969078760E+01 7.11345527906509E+00
1.08235954046474E+01 3.66189098654539E+00 6.68392493991093E+00
1.08235954046474E+01 1.06258969078760E+01 7.11345527906509E+00
1.93440709715427E-19 3.60546695284237E+00 4.12133192457743E+00
1.93440709715427E-19 1.08045687922430E+01 4.37997549577346E+00
7.21573026976491E+00 3.60546695284237E+00 4.12133192457743E+00
7.21573026976491E+00 1.08045687922430E+01 4.37997549577346E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.18387572748371E+00 -5.49869356557976E-02 -9.63866620768319E-02
2.18387572748371E+00 -5.49869356557976E-02 -9.63866620768319E-02
-2.18473541112695E+00 7.25125913822951E+00 -9.76644930872161E-02
2.18473541112695E+00 7.25125913822951E+00 -9.76644930872161E-02
5.03185454228120E+00 -5.49869356557976E-02 -9.63866620768319E-02
9.39960599724861E+00 -5.49869356557976E-02 -9.63866620768319E-02
5.03099485863796E+00 7.25125913822951E+00 -9.76644930872161E-02
9.40046568089186E+00 7.25125913822951E+00 -9.76644930872160E-02
Cartesian forces (hart/bohr); max,rms= 4.93745E-03 1.88103E-03 (free atoms)
-1.30647269319804E-21 3.95530428657951E-03 -2.30062476072653E-03
-1.30647269319804E-21 1.42298442025416E-03 -5.14285355617480E-04
-1.30647269319804E-21 3.95530428657951E-03 -2.30062476072653E-03
-1.30647269319804E-21 1.42298442025416E-03 -5.14285355617480E-04
-1.30647269319804E-21 -4.18435053349185E-03 -2.69972829649533E-03
-1.30647269319804E-21 -1.83879981722410E-03 -1.21072642109939E-03
-1.30647269319804E-21 -4.18435053349185E-03 -2.69972829649533E-03
-1.30647269319804E-21 -1.83879981722410E-03 -1.21072642109939E-03
-1.30647269319804E-21 1.30106643487073E-03 -4.93745299926676E-03
-1.30647269319804E-21 4.47892482323683E-03 -2.89963409304954E-03
-1.30647269319804E-21 1.30106643487073E-03 -4.93745299926676E-03
-1.30647269319804E-21 4.47892482323683E-03 -2.89963409304954E-03
-1.30647269319804E-21 -2.21137301357448E-03 -2.05530697616318E-03
-1.30647269319804E-21 -6.56051915282460E-04 -1.11355018583981E-03
-1.30647269319804E-21 -2.21137301357448E-03 -2.05530697616318E-03
-1.30647269319804E-21 -6.56051915282460E-04 -1.11355018583981E-03
-1.30647269319804E-21 -6.22716513233715E-03 9.48161297714175E-03
-1.30647269319804E-21 5.02980039078579E-03 8.10144046558643E-03
-1.30647269319804E-21 -6.22716513233715E-03 9.48161297714175E-03
-1.30647269319804E-21 5.02980039078579E-03 8.10144046558643E-03
3.71453291646520E-04 -1.67835396132279E-03 6.48974770720159E-05
-3.71453291646519E-04 -1.67835396132279E-03 6.48974770720159E-05
5.69888583110640E-04 1.14318398941430E-03 9.23034569290024E-06
-5.69888583110640E-04 1.14318398941430E-03 9.23034569290024E-06
3.71453291646519E-04 -1.67835396132279E-03 6.48974770720159E-05
-3.71453291646519E-04 -1.67835396132279E-03 6.48974770720159E-05
5.69888583110640E-04 1.14318398941430E-03 9.23034569290024E-06
-5.69888583110640E-04 1.14318398941430E-03 9.23034569290024E-06
At the end of Broyden step 9, total energy= -9.30686449750592E+01 Ha.
BROYDEN STEP NUMBER 10
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.068947681659 -9.307E+01 1.497E-06 1.784E+00 1.972E-03
4.749E-03
ETOT 2 -93.069110815246 -1.631E-04 1.145E-07 8.550E-02 1.136E-03
4.544E-03
ETOT 3 -93.069113639954 -2.825E-06 3.364E-08 2.252E-02 1.308E-04
4.569E-03
ETOT 4 -93.069116161448 -2.521E-06 1.476E-08 1.015E-03 6.351E-05
4.535E-03
ETOT 5 -93.069116227151 -6.570E-08 5.617E-09 3.706E-04 2.039E-05
4.530E-03
ETOT 6 -93.069116267959 -4.081E-08 2.995E-09 2.203E-05 1.175E-05
4.529E-03
ETOT 7 -93.069116270606 -2.646E-09 1.035E-09 1.185E-06 4.081E-06
4.528E-03
ETOT 8 -93.069116270684 -7.799E-11 5.994E-10 2.294E-07 4.834E-07
4.528E-03
At SCF step 8, forces are converged :
for the second time, max diff in force= 4.834E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.93894571E-05 sigma(3 2)= -9.26708098E-06
sigma(2 2)= 5.98296142E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.32080929E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-1.38152887204680E-20 2.12171038140460E+00 1.09124507065191E+01
-1.38152887204680E-20 6.21866568677973E+00 1.23007554480445E+01
7.21573026976491E+00 2.12171038140460E+00 1.09124507065191E+01
7.21573026976491E+00 6.21866568677973E+00 1.23007554480445E+01
3.60786513488245E+00 7.42141072533403E-02 9.46206479239979E+00
3.60786513488245E+00 6.90141659444244E+00 9.67899571733661E+00
1.08235954046474E+01 7.42141072533403E-02 9.46206479239979E+00
1.08235954046474E+01 6.90141659444244E+00 9.67899571733661E+00
3.60786513488245E+00 3.66171766516548E+00 6.67089121176122E+00
3.60786513488245E+00 1.06195081637466E+01 7.12887508755726E+00
1.08235954046474E+01 3.66171766516548E+00 6.67089121176122E+00
1.08235954046474E+01 1.06195081637466E+01 7.12887508755726E+00
-1.38152887204679E-20 3.60477154210349E+00 4.11385585691281E+00
-1.38152887204680E-20 1.07999705339773E+01 4.39556948795833E+00
7.21573026976491E+00 3.60477154210349E+00 4.11385585691281E+00
7.21573026976491E+00 1.07999705339773E+01 4.39556948795833E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17950675188202E+00 -6.24201386908046E-02 -1.01762481738220E-01
2.17950675188202E+00 -6.24201386908046E-02 -1.01762481738220E-01
-2.18007027153720E+00 7.25648596275301E+00 -1.03565798178410E-01
2.18007027153720E+00 7.25648596275301E+00 -1.03565798178410E-01
5.03622351788288E+00 -6.24201386908046E-02 -1.01762481738220E-01
9.39523702164693E+00 -6.24201386908046E-02 -1.01762481738220E-01
5.03565999822771E+00 7.25648596275301E+00 -1.03565798178410E-01
9.39580054130211E+00 7.25648596275301E+00 -1.03565798178410E-01
Cartesian forces (hart/bohr); max,rms= 4.52813E-03 1.74024E-03 (free atoms)
4.06594721667494E-21 1.72774507442565E-03 -1.67547803542288E-03
4.06594721667494E-21 1.55630235210863E-03 9.80917706475470E-04
4.06594721667494E-21 1.72774507442565E-03 -1.67547803542288E-03
4.06594721667494E-21 1.55630235210863E-03 9.80917706475470E-04
4.06594721667494E-21 -2.68153912351129E-03 -2.22660704380699E-03
4.06594721667494E-21 -1.18365645505104E-03 -2.36444215185949E-03
4.06594721667494E-21 -2.68153912351129E-03 -2.22660704380699E-03
4.06594721667494E-21 -1.18365645505104E-03 -2.36444215185949E-03
4.06594721667494E-21 1.00420955938031E-03 -4.52813408356974E-03
4.06594721667494E-21 4.47944105835783E-03 -4.16585498289556E-03
4.06594721667494E-21 1.00420955938031E-03 -4.52813408356974E-03
4.06594721667494E-21 4.47944105835783E-03 -4.16585498289556E-03
4.06594721667494E-21 -1.89840237774050E-03 -2.25123572227986E-03
4.06594721667494E-21 -3.05075205069867E-04 -2.12576265468079E-03
4.06594721667494E-21 -1.89840237774050E-03 -2.25123572227986E-03
4.06594721667494E-21 -3.05075205069867E-04 -2.12576265468079E-03
4.06594721667494E-21 -7.36351273769215E-03 9.55368762049150E-03
4.06594721667494E-21 5.60734141665069E-03 7.90392839702417E-03
4.06594721667494E-21 -7.36351273769215E-03 9.55368762049150E-03
4.06594721667494E-21 5.60734141665069E-03 7.90392839702417E-03
1.62882225361615E-04 -1.62929786826966E-03 2.52740713457301E-04
-1.62882225361615E-04 -1.62929786826966E-03 2.52740713457301E-04
3.48188219344553E-04 1.15787108734053E-03 1.96749761804787E-04
-3.48188219344554E-04 1.15787108734053E-03 1.96749761804787E-04
1.62882225361615E-04 -1.62929786826966E-03 2.52740713457301E-04
-1.62882225361615E-04 -1.62929786826966E-03 2.52740713457301E-04
3.48188219344553E-04 1.15787108734053E-03 1.96749761804787E-04
-3.48188219344554E-04 1.15787108734053E-03 1.96749761804787E-04
At the end of Broyden step 10, total energy= -9.30691162706835E+01 Ha.
BROYDEN STEP NUMBER 11
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.069484191009 -9.307E+01 1.297E-06 1.253E+00 2.255E-03
4.699E-03
ETOT 2 -93.069622008289 -1.378E-04 8.684E-08 5.373E-02 1.497E-03
4.735E-03
ETOT 3 -93.069624560080 -2.552E-06 3.551E-08 1.399E-02 1.777E-04
4.730E-03
ETOT 4 -93.069626582390 -2.022E-06 1.291E-08 7.225E-04 6.288E-05
4.728E-03
ETOT 5 -93.069626644220 -6.183E-08 5.095E-09 2.242E-04 2.871E-05
4.728E-03
ETOT 6 -93.069626671478 -2.726E-08 1.970E-09 1.268E-05 8.361E-06
4.730E-03
ETOT 7 -93.069626673234 -1.756E-09 9.006E-10 6.430E-07 4.770E-06
4.731E-03
ETOT 8 -93.069626673281 -4.729E-11 3.761E-10 2.106E-07 3.075E-07
4.731E-03
At SCF step 8, forces are converged :
for the second time, max diff in force= 3.075E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.95195071E-05 sigma(3 2)= -9.53476855E-06
sigma(2 2)= 5.87876475E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.06088011E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
2.22047567115445E-19 2.14881091281030E+00 1.08742770211400E+01
2.22047567115445E-19 6.22998191260190E+00 1.22890474278243E+01
7.21573026976491E+00 2.14881091281030E+00 1.08742770211400E+01
7.21573026976491E+00 6.22998191260190E+00 1.22890474278243E+01
3.60786513488245E+00 6.69668842766069E-02 9.45204298898501E+00
3.60786513488245E+00 6.89358591846575E+00 9.67033717660681E+00
1.08235954046474E+01 6.69668842766069E-02 9.45204298898501E+00
1.08235954046474E+01 6.89358591846575E+00 9.67033717660681E+00
3.60786513488245E+00 3.66283316034256E+00 6.65112059674782E+00
3.60786513488245E+00 1.06217004016462E+01 7.13353197451065E+00
1.08235954046474E+01 3.66283316034256E+00 6.65112059674782E+00
1.08235954046474E+01 1.06217004016462E+01 7.13353197451065E+00
2.22047567115445E-19 3.60068826972496E+00 4.10347734607568E+00
2.22047567115445E-19 1.07951026914542E+01 4.40567405205495E+00
7.21573026976491E+00 3.60068826972496E+00 4.10347734607568E+00
7.21573026976491E+00 1.07951026914542E+01 4.40567405205495E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17553231756934E+00 -7.19683203565062E-02 -1.05699248438039E-01
2.17553231756934E+00 -7.19683203565062E-02 -1.05699248438039E-01
-2.17542558955868E+00 7.26325090648880E+00 -1.08059197352514E-01
2.17542558955868E+00 7.26325090648880E+00 -1.08059197352514E-01
5.04019795219557E+00 -7.19683203565062E-02 -1.05699248438039E-01
9.39126258733424E+00 -7.19683203565062E-02 -1.05699248438039E-01
5.04030468020623E+00 7.26325090648880E+00 -1.08059197352514E-01
9.39115585932359E+00 7.26325090648880E+00 -1.08059197352514E-01
Cartesian forces (hart/bohr); max,rms= 4.73057E-03 1.57634E-03 (free atoms)
-9.35659441456410E-22 -1.21963786794555E-04 -1.25415162082570E-03
-9.35659441456410E-22 1.41906071928908E-03 1.59213214425533E-03
-9.35659441456410E-22 -1.21963786794555E-04 -1.25415162082570E-03
-9.35659441456410E-22 1.41906071928908E-03 1.59213214425533E-03
-9.35659441456410E-22 -4.07183633394321E-04 -1.66807646435505E-03
-9.35659441456410E-22 -2.81737269203254E-04 -3.06564103469773E-03
-9.35659441456410E-22 -4.07183633394321E-04 -1.66807646435505E-03
-9.35659441456410E-22 -2.81737269203254E-04 -3.06564103469773E-03
-9.35659441456410E-22 3.94072362250326E-04 -3.47211660152344E-03
-9.35659441456410E-22 3.42427301968282E-03 -4.73056503770513E-03
-9.35659441456410E-22 3.94072362250326E-04 -3.47211660152344E-03
-9.35659441456410E-22 3.42427301968282E-03 -4.73056503770513E-03
-9.35659441456410E-22 -1.11491838112397E-03 -2.44553433292881E-03
-9.35659441456410E-22 2.91112019841127E-04 -3.08878422225979E-03
-9.35659441456410E-22 -1.11491838112397E-03 -2.44553433292881E-03
-9.35659441456410E-22 2.91112019841127E-04 -3.08878422225979E-03
-9.35659441456410E-22 -8.82649419155371E-03 9.23433603388949E-03
-9.35659441456410E-22 5.96284910797573E-03 7.69373099549963E-03
-9.35659441456410E-22 -8.82649419155371E-03 9.23433603388949E-03
-9.35659441456410E-22 5.96284910797573E-03 7.69373099549963E-03
-7.28748219000552E-05 -1.52726482444617E-03 3.36871114064302E-04
7.28748219000552E-05 -1.52726482444617E-03 3.36871114064302E-04
4.53143079166030E-05 1.15772984096153E-03 2.65463956261302E-04
-4.53143079166030E-05 1.15772984096153E-03 2.65463956261302E-04
-7.28748219000552E-05 -1.52726482444617E-03 3.36871114064302E-04
7.28748219000552E-05 -1.52726482444617E-03 3.36871114064302E-04
4.53143079166030E-05 1.15772984096153E-03 2.65463956261302E-04
-4.53143079166030E-05 1.15772984096153E-03 2.65463956261302E-04
At the end of Broyden step 11, total energy= -9.30696266732811E+01 Ha.
BROYDEN STEP NUMBER 12
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.070051195493 -9.307E+01 2.354E-06 2.438E+00 3.204E-03
4.504E-03
ETOT 2 -93.070361040128 -3.098E-04 1.659E-07 1.067E-01 2.737E-03
4.538E-03
ETOT 3 -93.070369101426 -8.061E-06 7.424E-08 2.182E-02 3.760E-04
4.523E-03
ETOT 4 -93.070373524088 -4.423E-06 3.019E-08 1.311E-03 1.035E-04
4.524E-03
ETOT 5 -93.070373658334 -1.342E-07 9.757E-09 3.679E-04 5.136E-05
4.527E-03
ETOT 6 -93.070373705192 -4.686E-08 2.803E-09 3.914E-05 9.926E-06
4.526E-03
ETOT 7 -93.070373708915 -3.723E-09 1.667E-09 1.584E-06 8.164E-06
4.526E-03
ETOT 8 -93.070373708978 -6.254E-11 5.037E-10 4.631E-07 5.584E-07
4.526E-03
ETOT 9 -93.070373709031 -5.316E-11 3.301E-10 3.811E-08 4.465E-07
4.526E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 4.465E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.91091158E-05 sigma(3 2)= -1.09132878E-05
sigma(2 2)= 5.81397180E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.64376288E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-3.13782731129977E-19 2.17940962343105E+00 1.08235465919794E+01
-3.13782731129977E-19 6.25019912236025E+00 1.22828357806272E+01
7.21573026976491E+00 2.17940962343105E+00 1.08235465919794E+01
7.21573026976491E+00 6.25019912236025E+00 1.22828357806272E+01
3.60786513488245E+00 5.62129342891719E-02 9.43312959730998E+00
3.60786513488245E+00 6.88508941533000E+00 9.64506099815653E+00
1.08235954046474E+01 5.62129342891719E-02 9.43312959730998E+00
1.08235954046474E+01 6.88508941533000E+00 9.64506099815653E+00
3.60786513488245E+00 3.66508775843133E+00 6.61443920789942E+00
3.60786513488245E+00 1.06350873601838E+01 7.12370754063040E+00
1.08235954046474E+01 3.66508775843133E+00 6.61443920789942E+00
1.08235954046474E+01 1.06350873601838E+01 7.12370754063039E+00
-3.13782731129977E-19 3.59113740178068E+00 4.08417248122568E+00
-3.13782731129977E-19 1.07884440136531E+01 4.41128568690908E+00
7.21573026976491E+00 3.59113740178068E+00 4.08417248122568E+00
7.21573026976491E+00 1.07884440136531E+01 4.41128568690908E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17074304062194E+00 -8.87208094178189E-02 -1.09099808839193E-01
2.17074304062194E+00 -8.87208094178189E-02 -1.09099808839193E-01
-2.16920426360946E+00 7.27529792863694E+00 -1.12334538421640E-01
2.16920426360946E+00 7.27529792863694E+00 -1.12334538421640E-01
5.04498722914296E+00 -8.87208094178189E-02 -1.09099808839193E-01
9.38647331038684E+00 -8.87208094178189E-02 -1.09099808839193E-01
5.04652600615545E+00 7.27529792863694E+00 -1.12334538421640E-01
9.38493453337437E+00 7.27529792863694E+00 -1.12334538421640E-01
Cartesian forces (hart/bohr); max,rms= 4.52603E-03 1.49610E-03 (free atoms)
3.03835255856621E-21 -1.36491248743332E-03 -5.51927513328347E-04
3.03835255856621E-21 5.59910574157512E-04 7.44133134034055E-04
3.03835255856621E-21 -1.36491248743332E-03 -5.51927513328347E-04
3.03835255856621E-21 5.59910574157512E-04 7.44133134034055E-04
3.03835255856621E-21 2.96002073088909E-03 -9.95990074397866E-04
3.03835255856621E-21 1.06635213807833E-03 -2.90756860102303E-03
3.03835255856621E-21 2.96002073088909E-03 -9.95990074397866E-04
3.03835255856621E-21 1.06635213807833E-03 -2.90756860102303E-03
3.03835255856621E-21 -6.20420652790783E-04 -1.33172976291087E-03
3.03835255856621E-21 9.41691408951303E-04 -4.52603077973276E-03
3.03835255856621E-21 -6.20420652790783E-04 -1.33172976291087E-03
3.03835255856621E-21 9.41691408951303E-04 -4.52603077973276E-03
3.03835255856621E-21 4.90919420578274E-04 -2.58172868338094E-03
3.03835255856621E-21 1.39218122926284E-03 -4.33913577472358E-03
3.03835255856621E-21 4.90919420578274E-04 -2.58172868338094E-03
3.03835255856621E-21 1.39218122926284E-03 -4.33913577472358E-03
3.03835255856621E-21 -1.13169481910621E-02 8.16506953139792E-03
3.03835255856621E-21 6.27285920502044E-03 7.27784749494462E-03
3.03835255856621E-21 -1.13169481910621E-02 8.16506953139792E-03
3.03835255856621E-21 6.27285920502044E-03 7.27784749494462E-03
-4.12184710853137E-04 -1.31100009297754E-03 3.18018028220935E-04
4.12184710853137E-04 -1.31100009297754E-03 3.18018028220935E-04
-4.60300612012250E-04 1.12017340515176E-03 2.05512486339463E-04
4.60300612012250E-04 1.12017340515176E-03 2.05512486339463E-04
-4.12184710853137E-04 -1.31100009297754E-03 3.18018028220935E-04
4.12184710853137E-04 -1.31100009297754E-03 3.18018028220935E-04
-4.60300612012250E-04 1.12017340515176E-03 2.05512486339463E-04
4.60300612012250E-04 1.12017340515176E-03 2.05512486339463E-04
At the end of Broyden step 12, total energy= -9.30703737090307E+01 Ha.
BROYDEN STEP NUMBER 13
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.070628621315 -9.307E+01 9.632E-07 2.783E+00 2.023E-03
4.869E-03
ETOT 2 -93.070901477862 -2.729E-04 2.004E-07 1.923E-01 2.356E-03
4.674E-03
ETOT 3 -93.070913448222 -1.197E-05 1.062E-07 2.352E-02 4.014E-04
4.705E-03
ETOT 4 -93.070916979224 -3.531E-06 2.188E-08 1.809E-03 1.609E-04
4.747E-03
ETOT 5 -93.070917056464 -7.724E-08 1.046E-08 7.968E-04 3.421E-05
4.744E-03
ETOT 6 -93.070917119076 -6.261E-08 2.913E-09 1.173E-04 1.543E-05
4.756E-03
ETOT 7 -93.070917127269 -8.193E-09 2.070E-09 4.562E-07 9.439E-06
4.756E-03
ETOT 8 -93.070917127314 -4.486E-11 6.086E-10 3.907E-07 3.062E-07
4.757E-03
ETOT 9 -93.070917127373 -5.893E-11 4.750E-10 2.387E-08 7.450E-07
4.757E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 7.450E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.83676648E-05 sigma(3 2)= -1.24212414E-05
sigma(2 2)= 5.81699982E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.33637228E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.87473538619212E-19 2.19059952746069E+00 1.07958024269993E+01
1.87473538619212E-19 6.26631345916438E+00 1.22880882014183E+01
7.21573026976491E+00 2.19059952746069E+00 1.07958024269993E+01
7.21573026976491E+00 6.26631345916438E+00 1.22880882014183E+01
3.60786513488245E+00 5.14587486789004E-02 9.41635293109944E+00
3.60786513488245E+00 6.88338481942652E+00 9.61610625054930E+00
1.08235954046474E+01 5.14587486789004E-02 9.41635293109944E+00
1.08235954046474E+01 6.88338481942652E+00 9.61610625054930E+00
3.60786513488245E+00 3.66649696038489E+00 6.58361581554636E+00
3.60786513488245E+00 1.06526372977099E+01 7.09989772654367E+00
1.08235954046474E+01 3.66649696038489E+00 6.58361581554636E+00
1.08235954046474E+01 1.06526372977099E+01 7.09989772654367E+00
1.87473538619212E-19 3.58252290664596E+00 4.06657584097737E+00
1.87473538619212E-19 1.07857377978156E+01 4.40371503300937E+00
7.21573026976491E+00 3.58252290664596E+00 4.06657584097737E+00
7.21573026976491E+00 1.07857377978156E+01 4.40371503300937E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16893005058458E+00 -1.02764940175290E-01 -1.08961872802061E-01
2.16893005058458E+00 -1.02764940175290E-01 -1.08961872802061E-01
-2.16614914765691E+00 7.28566619791070E+00 -1.12899875698047E-01
2.16614914765691E+00 7.28566619791070E+00 -1.12899875698047E-01
5.04680021918033E+00 -1.02764940175290E-01 -1.08961872802061E-01
9.38466032034949E+00 -1.02764940175290E-01 -1.08961872802061E-01
5.04958112210800E+00 7.28566619791070E+00 -1.12899875698047E-01
9.38187941742181E+00 7.28566619791070E+00 -1.12899875698047E-01
Cartesian forces (hart/bohr); max,rms= 4.75659E-03 1.57380E-03 (free atoms)
6.21850750785579E-21 -6.91983572149575E-04 1.08489252812312E-05
6.21850750785579E-21 -5.24639958020364E-04 -1.46382357679921E-03
6.21850750785579E-21 -6.91983572149575E-04 1.08489252812312E-05
6.21850750785579E-21 -5.24639958020364E-04 -1.46382357679921E-03
6.21850750785579E-21 4.69634082450896E-03 -8.14712884239650E-04
6.21850750785579E-21 1.86430714684001E-03 -1.65616834249190E-03
6.21850750785579E-21 4.69634082450896E-03 -8.14712884239650E-04
6.21850750785579E-21 1.86430714684001E-03 -1.65616834249190E-03
6.21850750785579E-21 -1.22943942707741E-03 4.59352129441378E-04
6.21850750785579E-21 -1.24091833292544E-03 -3.35871858247788E-03
6.21850750785579E-21 -1.22943942707741E-03 4.59352129441378E-04
6.21850750785579E-21 -1.24091833292544E-03 -3.35871858247788E-03
6.21850750785579E-21 1.84243423679495E-03 -2.29813925885662E-03
6.21850750785579E-21 2.19977441173820E-03 -4.75659388617010E-03
6.21850750785579E-21 1.84243423679495E-03 -2.29813925885662E-03
6.21850750785579E-21 2.19977441173820E-03 -4.75659388617010E-03
6.21850750785579E-21 -1.31750416960230E-02 6.75060731534287E-03
6.21850750785579E-21 6.37696268859789E-03 6.70848356689895E-03
6.21850750785579E-21 -1.31750416960230E-02 6.75060731534287E-03
6.21850750785579E-21 6.37696268859789E-03 6.70848356689895E-03
-5.88403562662355E-04 -1.10663999475217E-03 1.77576013262242E-04
5.88403562662355E-04 -1.10663999475217E-03 1.77576013262242E-04
-7.89066790394175E-04 1.04774183361007E-03 3.18562837732235E-05
7.89066790394175E-04 1.04774183361007E-03 3.18562837732235E-05
-5.88403562662355E-04 -1.10663999475217E-03 1.77576013262242E-04
5.88403562662355E-04 -1.10663999475217E-03 1.77576013262242E-04
-7.89066790394175E-04 1.04774183361007E-03 3.18562837732235E-05
7.89066790394175E-04 1.04774183361007E-03 3.18562837732235E-05
At the end of Broyden step 13, total energy= -9.30709171273732E+01 Ha.
BROYDEN STEP NUMBER 14
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.071077906920 -9.307E+01 4.022E-07 2.561E+00 1.926E-03
4.561E-03
ETOT 2 -93.071271394973 -1.935E-04 1.866E-07 2.569E-01 1.707E-03
4.568E-03
ETOT 3 -93.071286262532 -1.487E-05 9.008E-08 1.575E-02 3.611E-04
4.567E-03
ETOT 4 -93.071288267387 -2.005E-06 1.523E-08 1.450E-03 1.480E-04
4.586E-03
ETOT 5 -93.071288303522 -3.613E-08 8.071E-09 5.867E-04 1.132E-05
4.586E-03
ETOT 6 -93.071288353429 -4.991E-08 2.768E-09 8.295E-05 1.204E-05
4.588E-03
ETOT 7 -93.071288359250 -5.821E-09 1.784E-09 2.153E-07 7.497E-06
4.588E-03
ETOT 8 -93.071288359282 -3.161E-11 5.911E-10 2.654E-07 1.937E-07
4.588E-03
ETOT 9 -93.071288359311 -2.892E-11 4.274E-10 1.983E-08 5.704E-07
4.588E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 5.704E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.76539377E-05 sigma(3 2)= -1.31183670E-05
sigma(2 2)= 5.79998563E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.16535442E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.42571686575186E-19 2.18907991509065E+00 1.07886771370975E+01
1.42571686575186E-19 6.27473478817820E+00 1.22956007224013E+01
7.21573026976491E+00 2.18907991509065E+00 1.07886771370975E+01
7.21573026976491E+00 6.27473478817820E+00 1.22956007224013E+01
3.60786513488245E+00 5.41440236678420E-02 9.40435520317087E+00
3.60786513488245E+00 6.88722664206696E+00 9.59291385407007E+00
1.08235954046474E+01 5.41440236678420E-02 9.40435520317087E+00
1.08235954046474E+01 6.88722664206696E+00 9.59291385407007E+00
3.60786513488245E+00 3.66619837542042E+00 6.56516801010336E+00
3.60786513488245E+00 1.06663563839730E+01 7.07334484447131E+00
1.08235954046474E+01 3.66619837542042E+00 6.56516801010336E+00
1.08235954046474E+01 1.06663563839730E+01 7.07334484447131E+00
1.42571686575186E-19 3.57844296317662E+00 4.05337812890235E+00
1.42571686575186E-19 1.07876775461301E+01 4.38774129184289E+00
7.21573026976491E+00 3.57844296317662E+00 4.05337812890235E+00
7.21573026976491E+00 1.07876775461301E+01 4.38774129184289E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16966598134191E+00 -1.12220325751899E-01 -1.06892669115924E-01
2.16966598134191E+00 -1.12220325751899E-01 -1.06892669115924E-01
-2.16628348225214E+00 7.29299330444075E+00 -1.11363740740612E-01
2.16628348225214E+00 7.29299330444075E+00 -1.11363740740612E-01
5.04606428842299E+00 -1.12220325751899E-01 -1.06892669115924E-01
9.38539625110682E+00 -1.12220325751899E-01 -1.06892669115924E-01
5.04944678751278E+00 7.29299330444075E+00 -1.11363740740612E-01
9.38201375201705E+00 7.29299330444075E+00 -1.11363740740612E-01
Cartesian forces (hart/bohr); max,rms= 4.58843E-03 1.59042E-03 (free atoms)
-2.64886865871267E-21 6.63850155474291E-04 2.43356138513910E-04
-2.64886865871267E-21 -1.15536510029989E-03 -3.58182922376113E-03
-2.64886865871267E-21 6.63850155474291E-04 2.43356138513910E-04
-2.64886865871267E-21 -1.15536510029989E-03 -3.58182922376113E-03
-2.64886865871267E-21 4.58843277982851E-03 -1.04578035379736E-03
-2.64886865871267E-21 1.98879022502319E-03 -2.83194693084378E-04
-2.64886865871267E-21 4.58843277982851E-03 -1.04578035379736E-03
-2.64886865871267E-21 1.98879022502319E-03 -2.83194693084378E-04
-2.64886865871267E-21 -1.23721166207900E-03 1.34623110876107E-03
-2.64886865871267E-21 -2.24495106476019E-03 -1.94675556438030E-03
-2.64886865871267E-21 -1.23721166207900E-03 1.34623110876107E-03
-2.64886865871267E-21 -2.24495106476019E-03 -1.94675556438030E-03
-2.64886865871267E-21 2.43960694314738E-03 -1.59062831779948E-03
-2.64886865871267E-21 2.41978705221448E-03 -4.23514115247233E-03
-2.64886865871267E-21 2.43960694314738E-03 -1.59062831779948E-03
-2.64886865871267E-21 2.41978705221448E-03 -4.23514115247233E-03
-2.64886865871267E-21 -1.39595267566461E-02 5.35803567102263E-03
-2.64886865871267E-21 6.50698732641983E-03 5.92263744548758E-03
-2.64886865871267E-21 -1.39595267566461E-02 5.35803567102263E-03
-2.64886865871267E-21 6.50698732641983E-03 5.92263744548758E-03
-5.70221828783992E-04 -9.61593562102559E-04 2.58587001633697E-05
5.70221828783992E-04 -9.61593562102558E-04 2.58587001633697E-05
-8.38730193964757E-04 9.56393612941312E-04 -1.19324229408477E-04
8.38730193964757E-04 9.56393612941312E-04 -1.19324229408477E-04
-5.70221828783992E-04 -9.61593562102559E-04 2.58587001633697E-05
5.70221828783992E-04 -9.61593562102558E-04 2.58587001633697E-05
-8.38730193964756E-04 9.56393612941312E-04 -1.19324229408477E-04
8.38730193964757E-04 9.56393612941312E-04 -1.19324229408478E-04
At the end of Broyden step 14, total energy= -9.30712883593106E+01 Ha.
BROYDEN STEP NUMBER 15
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.071436557020 -9.307E+01 2.787E-07 2.402E+00 1.329E-03
4.902E-03
ETOT 2 -93.071611805783 -1.752E-04 1.415E-07 2.445E-01 1.658E-03
5.069E-03
ETOT 3 -93.071626036981 -1.423E-05 6.494E-08 1.341E-02 3.580E-04
5.031E-03
ETOT 4 -93.071627578442 -1.541E-06 1.218E-08 1.221E-03 1.400E-04
5.038E-03
ETOT 5 -93.071627606805 -2.836E-08 5.698E-09 4.968E-04 8.156E-06
5.039E-03
ETOT 6 -93.071627650504 -4.370E-08 2.713E-09 7.133E-05 1.081E-05
5.041E-03
ETOT 7 -93.071627655311 -4.807E-09 1.285E-09 2.195E-07 6.713E-06
5.042E-03
ETOT 8 -93.071627655323 -1.213E-11 6.147E-10 2.551E-07 1.908E-07
5.042E-03
ETOT 9 -93.071627655366 -4.283E-11 3.292E-10 1.885E-08 5.445E-07
5.042E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 5.445E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.69652129E-05 sigma(3 2)= -1.27067204E-05
sigma(2 2)= 5.69244281E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.01685245E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-1.37500129053898E-19 2.18763721978963E+00 1.07858933879811E+01
-1.37500129053898E-19 6.27925872628627E+00 1.22974890430086E+01
7.21573026976491E+00 2.18763721978963E+00 1.07858933879811E+01
7.21573026976491E+00 6.27925872628627E+00 1.22974890430086E+01
3.60786513488245E+00 6.26254948937377E-02 9.39280194097606E+00
3.60786513488245E+00 6.89388214344979E+00 9.57337568466286E+00
1.08235954046474E+01 6.26254948937377E-02 9.39280194097606E+00
1.08235954046474E+01 6.89388214344979E+00 9.57337568466286E+00
3.60786513488245E+00 3.66419894162043E+00 6.55257830004856E+00
3.60786513488245E+00 1.06750308683978E+01 7.04781559384142E+00
1.08235954046474E+01 3.66419894162043E+00 6.55257830004856E+00
1.08235954046474E+01 1.06750308683978E+01 7.04781559384142E+00
-1.37500129053898E-19 3.57869224169431E+00 4.04072279529326E+00
-1.37500129053898E-19 1.07930122375998E+01 4.36764950903792E+00
7.21573026976491E+00 3.57869224169431E+00 4.04072279529326E+00
7.21573026976491E+00 1.07930122375998E+01 4.36764950903792E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17136234755354E+00 -1.21010059811735E-01 -1.04847901578998E-01
2.17136234755354E+00 -1.21010059811735E-01 -1.04847901578998E-01
-2.16789681100789E+00 7.30013881395586E+00 -1.09945429417555E-01
2.16789681100789E+00 7.30013881395586E+00 -1.09945429417555E-01
5.04436792221136E+00 -1.21010059811735E-01 -1.04847901578998E-01
9.38709261731844E+00 -1.21010059811735E-01 -1.04847901578998E-01
5.04783345875702E+00 7.30013881395586E+00 -1.09945429417555E-01
9.38362708077280E+00 7.30013881395586E+00 -1.09945429417555E-01
Cartesian forces (hart/bohr); max,rms= 5.04178E-03 1.48545E-03 (free atoms)
-3.43161785550570E-21 1.68679455053622E-03 2.83115089462355E-04
-3.43161785550570E-21 -1.23398048201518E-03 -5.04177997884967E-03
-3.43161785550570E-21 1.68679455053622E-03 2.83115089462355E-04
-3.43161785550570E-21 -1.23398048201518E-03 -5.04177997884967E-03
-3.43161785550570E-21 3.43073392981884E-03 -1.38269952598106E-03
-3.43161785550570E-21 1.70355111344824E-03 7.33906674250206E-04
-3.43161785550570E-21 3.43073392981884E-03 -1.38269952598106E-03
-3.43161785550570E-21 1.70355111344824E-03 7.33906674250206E-04
-3.43161785550570E-21 -7.34719894918496E-04 1.55347826054460E-03
-3.43161785550570E-21 -2.23756347601091E-03 -7.04633106749420E-04
-3.43161785550570E-21 -7.34719894918496E-04 1.55347826054460E-03
-3.43161785550570E-21 -2.23756347601091E-03 -7.04633106749420E-04
-3.43161785550570E-21 2.38556507036058E-03 -5.16582818060536E-04
-3.43161785550570E-21 2.13548733773843E-03 -3.05004324821067E-03
-3.43161785550570E-21 2.38556507036058E-03 -5.16582818060536E-04
-3.43161785550570E-21 2.13548733773843E-03 -3.05004324821067E-03
-3.43161785550570E-21 -1.40772783408140E-02 3.87491915564368E-03
-3.43161785550570E-21 6.94069133192487E-03 4.73359661471572E-03
-3.43161785550570E-21 -1.40772783408140E-02 3.87491915564368E-03
-3.43161785550570E-21 6.94069133192487E-03 4.73359661471572E-03
-4.23913890312127E-04 -8.38542609313221E-04 -6.65729289635668E-05
4.23913890312127E-04 -8.38542609313222E-04 -6.65729289635668E-05
-6.80227126672655E-04 8.38902039278895E-04 -1.75065629419039E-04
6.80227126672655E-04 8.38902039278894E-04 -1.75065629419039E-04
-4.23913890312127E-04 -8.38542609313222E-04 -6.65729289635668E-05
4.23913890312127E-04 -8.38542609313222E-04 -6.65729289635668E-05
-6.80227126672655E-04 8.38902039278895E-04 -1.75065629419039E-04
6.80227126672655E-04 8.38902039278895E-04 -1.75065629419039E-04
At the end of Broyden step 15, total energy= -9.30716276553657E+01 Ha.
BROYDEN STEP NUMBER 16
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.071769981699 -9.307E+01 5.318E-07 2.751E+00 1.948E-03
5.709E-03
ETOT 2 -93.072020349835 -2.504E-04 1.528E-07 2.469E-01 2.393E-03
5.780E-03
ETOT 3 -93.072036476902 -1.613E-05 6.163E-08 2.061E-02 4.740E-04
5.764E-03
ETOT 4 -93.072039128846 -2.652E-06 1.894E-08 1.792E-03 1.650E-04
5.747E-03
ETOT 5 -93.072039181090 -5.224E-08 6.500E-09 6.865E-04 2.097E-05
5.748E-03
ETOT 6 -93.072039244108 -6.302E-08 4.124E-09 1.188E-04 1.417E-05
5.747E-03
ETOT 7 -93.072039251941 -7.833E-09 1.366E-09 3.951E-07 8.384E-06
5.747E-03
ETOT 8 -93.072039251960 -1.896E-11 9.449E-10 4.691E-07 3.152E-07
5.747E-03
ETOT 9 -93.072039252025 -6.462E-11 3.451E-10 2.913E-08 6.487E-07
5.747E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 6.487E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.62163499E-05 sigma(3 2)= -1.08070792E-05
sigma(2 2)= 5.41551174E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.76524619E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-1.72014550936244E-19 2.19500055891632E+00 1.07749898480810E+01
-1.72014550936244E-19 6.28379518872493E+00 1.22874840538133E+01
7.21573026976491E+00 2.19500055891632E+00 1.07749898480810E+01
7.21573026976491E+00 6.28379518872493E+00 1.22874840538133E+01
3.60786513488245E+00 7.79702079407461E-02 9.37576972110549E+00
3.60786513488245E+00 6.90298435410200E+00 9.55168978025896E+00
1.08235954046474E+01 7.79702079407461E-02 9.37576972110549E+00
1.08235954046474E+01 6.90298435410200E+00 9.55168978025896E+00
3.60786513488245E+00 3.66037735919517E+00 6.53846340745964E+00
3.60786513488245E+00 1.06797449277230E+01 7.02017245246494E+00
1.08235954046474E+01 3.66037735919517E+00 6.53846340745964E+00
1.08235954046474E+01 1.06797449277230E+01 7.02017245246494E+00
-1.72014550936244E-19 3.58336119123269E+00 4.02342715525795E+00
-1.72014550936244E-19 1.08021960873887E+01 4.34190942848722E+00
7.21573026976491E+00 3.58336119123269E+00 4.02342715525795E+00
7.21573026976491E+00 1.08021960873887E+01 4.34190942848722E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17325202394739E+00 -1.34095356623097E-01 -1.03749916698509E-01
2.17325202394739E+00 -1.34095356623097E-01 -1.03749916698509E-01
-2.17012251524694E+00 7.31091601964920E+00 -1.09883495002507E-01
2.17012251524694E+00 7.31091601964920E+00 -1.09883495002507E-01
5.04247824581752E+00 -1.34095356623097E-01 -1.03749916698509E-01
9.38898229371230E+00 -1.34095356623097E-01 -1.03749916698509E-01
5.04560775451797E+00 7.31091601964920E+00 -1.09883495002507E-01
9.38585278501185E+00 7.31091601964920E+00 -1.09883495002507E-01
Cartesian forces (hart/bohr); max,rms= 5.74723E-03 1.26919E-03 (free atoms)
-5.18996750047557E-22 1.93093087880328E-03 2.66766835548097E-04
-5.18996750047557E-22 -7.46494554778708E-04 -5.74722797798398E-03
-5.18996750047557E-22 1.93093087880328E-03 2.66766835548097E-04
-5.18996750047557E-22 -7.46494554778708E-04 -5.74722797798398E-03
-5.18996750047557E-22 1.49048422742699E-03 -1.63773874477514E-03
-5.18996750047557E-22 1.16165710791701E-03 1.26076036599989E-03
-5.18996750047557E-22 1.49048422742699E-03 -1.63773874477514E-03
-5.18996750047557E-22 1.16165710791701E-03 1.26076036599989E-03
-5.18996750047557E-22 3.49724963054773E-04 1.26369468106775E-03
-5.18996750047557E-22 -1.35000132514254E-03 3.34602230580229E-04
-5.18996750047557E-22 3.49724963054773E-04 1.26369468106775E-03
-5.18996750047557E-22 -1.35000132514254E-03 3.34602230580229E-04
-5.18996750047557E-22 1.70761774853476E-03 1.07296281179187E-03
-5.18996750047557E-22 1.30224865793203E-03 -1.12013654800091E-03
-5.18996750047557E-22 1.70761774853476E-03 1.07296281179187E-03
-5.18996750047557E-22 1.30224865793203E-03 -1.12013654800091E-03
-5.18996750047557E-22 -1.38111534318281E-02 1.88769188422756E-03
-5.18996750047557E-22 8.00210088722820E-03 2.74459362171934E-03
-5.18996750047557E-22 -1.38111534318281E-02 1.88769188422756E-03
-5.18996750047557E-22 8.00210088722820E-03 2.74459362171934E-03
-1.62288103824632E-04 -6.78274057857547E-04 -6.66348932476733E-05
1.62288103824632E-04 -6.78274057857547E-04 -6.66348932476733E-05
-3.30277572193024E-04 6.59716478283713E-04 -9.63496868396862E-05
3.30277572193024E-04 6.59716478283713E-04 -9.63496868396862E-05
-1.62288103824632E-04 -6.78274057857547E-04 -6.66348932476733E-05
1.62288103824632E-04 -6.78274057857547E-04 -6.66348932476733E-05
-3.30277572193024E-04 6.59716478283713E-04 -9.63496868396862E-05
3.30277572193024E-04 6.59716478283713E-04 -9.63496868396862E-05
At the end of Broyden step 16, total energy= -9.30720392520247E+01 Ha.
BROYDEN STEP NUMBER 17
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.072099772077 -9.307E+01 9.821E-07 2.331E+00 2.219E-03
5.192E-03
ETOT 2 -93.072383933825 -2.842E-04 1.735E-07 1.623E-01 2.709E-03
5.093E-03
ETOT 3 -93.072397184069 -1.325E-05 5.608E-08 2.035E-02 4.737E-04
5.110E-03
ETOT 4 -93.072400533958 -3.350E-06 2.189E-08 1.309E-03 1.142E-04
5.070E-03
ETOT 5 -93.072400603603 -6.965E-08 5.352E-09 4.707E-04 3.347E-05
5.069E-03
ETOT 6 -93.072400648327 -4.472E-08 3.088E-09 8.474E-05 1.153E-05
5.067E-03
ETOT 7 -93.072400653898 -5.571E-09 9.576E-10 1.115E-06 6.511E-06
5.066E-03
ETOT 8 -93.072400653967 -6.837E-11 7.450E-10 7.546E-07 3.867E-07
5.066E-03
ETOT 9 -93.072400654035 -6.825E-11 2.382E-10 4.809E-08 4.182E-07
5.066E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 4.182E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.58747416E-05 sigma(3 2)= -7.80752933E-06
sigma(2 2)= 5.02219735E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.42030956E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
3.51856126945792E-19 2.21445049525691E+00 1.07520334688369E+01
3.51856126945792E-19 6.28878055464253E+00 1.22627968726281E+01
7.21573026976491E+00 2.21445049525691E+00 1.07520334688369E+01
7.21573026976491E+00 6.28878055464253E+00 1.22627968726281E+01
3.60786513488245E+00 9.49418618003123E-02 9.35645584280701E+00
3.60786513488245E+00 6.91060295707589E+00 9.53440453052451E+00
1.08235954046474E+01 9.49418618003122E-02 9.35645584280701E+00
1.08235954046474E+01 6.91060295707589E+00 9.53440453052451E+00
3.60786513488245E+00 3.65682223033284E+00 6.52493444668114E+00
3.60786513488245E+00 1.06783057869751E+01 7.00124148588763E+00
1.08235954046474E+01 3.65682223033284E+00 6.52493444668114E+00
1.08235954046474E+01 1.06783057869751E+01 7.00124148588763E+00
3.51856126945792E-19 3.59122853120557E+00 4.00655010493120E+00
3.51856126945792E-19 1.08118776694521E+01 4.32098078886470E+00
7.21573026976491E+00 3.59122853120557E+00 4.00655010493120E+00
7.21573026976491E+00 1.08118776694521E+01 4.32098078886470E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17396352899481E+00 -1.49250777756851E-01 -1.04807459014154E-01
2.17396352899481E+00 -1.49250777756851E-01 -1.04807459014154E-01
-2.17145074721121E+00 7.32336265699811E+00 -1.12134602753695E-01
2.17145074721121E+00 7.32336265699811E+00 -1.12134602753695E-01
5.04176674077009E+00 -1.49250777756851E-01 -1.04807459014154E-01
9.38969379875972E+00 -1.49250777756851E-01 -1.04807459014154E-01
5.04427952255370E+00 7.32336265699811E+00 -1.12134602753695E-01
9.38718101697611E+00 7.32336265699811E+00 -1.12134602753695E-01
Cartesian forces (hart/bohr); max,rms= 5.06631E-03 1.07678E-03 (free atoms)
4.72674635744587E-25 8.32449023532005E-04 2.60570078498695E-04
4.72674635744587E-25 2.04760210295415E-04 -5.06630802334244E-03
4.72674635744587E-25 8.32449023532005E-04 2.60570078498695E-04
4.72674635744587E-25 2.04760210295415E-04 -5.06630802334244E-03
4.72674635744587E-25 -2.96276871543645E-04 -1.52937695100588E-03
4.72674635744587E-25 7.14590675442939E-04 8.25872705273833E-04
4.72674635744587E-25 -2.96276871543645E-04 -1.52937695100588E-03
4.72674635744587E-25 7.14590675442939E-04 8.25872705273833E-04
4.72674635744587E-25 1.61848071471021E-03 6.35905234458325E-04
4.72674635744587E-25 7.67815196370498E-05 6.13329383466571E-04
4.72674635744587E-25 1.61848071471021E-03 6.35905234458325E-04
4.72674635744587E-25 7.67815196370498E-05 6.13329383466571E-04
4.72674635744587E-25 5.97290049912217E-04 2.49347155611752E-03
4.72674635744587E-25 1.87873021906607E-04 7.84755834458052E-04
4.72674635744587E-25 5.97290049912217E-04 2.49347155611752E-03
4.72674635744587E-25 1.87873021906607E-04 7.84755834458052E-04
4.72674635744587E-25 -1.33644199042394E-02 5.77775106971815E-05
4.72674635744587E-25 9.50914617327440E-03 5.48666774568954E-04
4.72674635744587E-25 -1.33644199042394E-02 5.77775106971815E-05
4.72674635744587E-25 9.50914617327440E-03 5.48666774568954E-04
9.88059556641399E-05 -5.07956458871940E-04 6.38071131801234E-05
-9.88059556641399E-05 -5.07956458871940E-04 6.38071131801234E-05
6.08189474414376E-05 4.67619152408053E-04 1.23860835224472E-04
-6.08189474414376E-05 4.67619152408053E-04 1.23860835224472E-04
9.88059556641399E-05 -5.07956458871940E-04 6.38071131801234E-05
-9.88059556641399E-05 -5.07956458871940E-04 6.38071131801234E-05
6.08189474414376E-05 4.67619152408053E-04 1.23860835224472E-04
-6.08189474414376E-05 4.67619152408053E-04 1.23860835224472E-04
At the end of Broyden step 17, total energy= -9.30724006540348E+01 Ha.
BROYDEN STEP NUMBER 18
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.072417577293 -9.307E+01 6.144E-07 1.660E+00 1.539E-03
3.734E-03
ETOT 2 -93.072595846601 -1.783E-04 7.756E-08 1.194E-01 1.870E-03
3.550E-03
ETOT 3 -93.072603800263 -7.954E-06 2.997E-08 1.511E-02 3.214E-04
3.583E-03
ETOT 4 -93.072605917935 -2.118E-06 8.294E-09 7.521E-04 8.816E-05
3.542E-03
ETOT 5 -93.072605962424 -4.449E-08 2.069E-09 2.491E-04 2.302E-05
3.540E-03
ETOT 6 -93.072605985897 -2.347E-08 5.286E-10 1.449E-05 1.010E-05
3.537E-03
ETOT 7 -93.072605987579 -1.682E-09 2.978E-10 5.136E-07 4.289E-06
3.536E-03
ETOT 8 -93.072605987618 -3.976E-11 9.517E-11 2.015E-07 3.600E-07
3.536E-03
At SCF step 8, forces are converged :
for the second time, max diff in force= 3.600E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.63824926E-05 sigma(3 2)= -5.50327842E-06
sigma(2 2)= 4.74316310E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.12833337E-05 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-7.37981501314292E-20 2.23449453821906E+00 1.07287474863999E+01
-7.37981501314292E-20 6.29315430834925E+00 1.22359245330888E+01
7.21573026976491E+00 2.23449453821906E+00 1.07287474863999E+01
7.21573026976491E+00 6.29315430834925E+00 1.22359245330888E+01
3.60786513488245E+00 1.04684669570621E-01 9.34321513939447E+00
3.60786513488245E+00 6.91358433785234E+00 9.52756679474189E+00
1.08235954046474E+01 1.04684669570621E-01 9.34321513939447E+00
1.08235954046474E+01 6.91358433785234E+00 9.52756679474189E+00
3.60786513488245E+00 3.65661380365497E+00 6.51697413257783E+00
3.60786513488245E+00 1.06738819063733E+01 6.99738237887129E+00
1.08235954046474E+01 3.65661380365497E+00 6.51697413257783E+00
1.08235954046474E+01 1.06738819063733E+01 6.99738237887129E+00
-7.37981501314293E-20 3.59744293124587E+00 3.99883638546023E+00
-7.37981501314293E-20 1.08169627056118E+01 4.31442826276624E+00
7.21573026976491E+00 3.59744293124587E+00 3.99883638546023E+00
7.21573026976491E+00 1.08169627056118E+01 4.31442826276624E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17315508250739E+00 -1.59806915590143E-01 -1.07003102567788E-01
2.17315508250739E+00 -1.59806915590143E-01 -1.07003102567788E-01
-2.17111299565203E+00 7.33197147432197E+00 -1.15057165354270E-01
2.17111299565203E+00 7.33197147432197E+00 -1.15057165354270E-01
5.04257518725752E+00 -1.59806915590143E-01 -1.07003102567788E-01
9.38888535227229E+00 -1.59806915590143E-01 -1.07003102567788E-01
5.04461727411288E+00 7.33197147432197E+00 -1.15057165354270E-01
9.38684326541693E+00 7.33197147432197E+00 -1.15057165354270E-01
Cartesian forces (hart/bohr); max,rms= 3.53574E-03 9.93791E-04 (free atoms)
5.06801744445346E-21 -8.28898952728468E-04 2.86648026732681E-04
5.06801744445346E-21 9.87109878927397E-04 -3.53573610701533E-03
5.06801744445346E-21 -8.28898952728468E-04 2.86648026732681E-04
5.06801744445346E-21 9.87109878927397E-04 -3.53573610701533E-03
5.06801744445346E-21 -9.25146977884896E-04 -1.15035821070782E-03
5.06801744445346E-21 6.93267246271951E-04 -2.03253534695888E-04
5.06801744445346E-21 -9.25146977884896E-04 -1.15035821070782E-03
5.06801744445346E-21 6.93267246271951E-04 -2.03253534695888E-04
5.06801744445346E-21 2.27646591450679E-03 1.96624738340765E-04
5.06801744445346E-21 1.11508667658260E-03 2.07580997125096E-04
5.06801744445346E-21 2.27646591450679E-03 1.96624738340765E-04
5.06801744445346E-21 1.11508667658260E-03 2.07580997125096E-04
5.06801744445346E-21 -2.32235742681900E-04 2.85511989204194E-03
5.06801744445346E-21 -5.14073207736172E-04 1.59345552028401E-03
5.06801744445346E-21 -2.32235742681900E-04 2.85511989204194E-03
5.06801744445346E-21 -5.14073207736172E-04 1.59345552028401E-03
5.06801744445346E-21 -1.30900864317543E-02 -6.92547850609794E-04
5.06801744445346E-21 1.05985242545888E-02 -6.71080350269682E-04
5.06801744445346E-21 -1.30900864317543E-02 -6.92547850609794E-04
5.06801744445346E-21 1.05985242545888E-02 -6.71080350269682E-04
2.04703447804265E-04 -3.92990951329813E-04 2.25421511542965E-04
-2.04703447804265E-04 -3.92990951329813E-04 2.25421511542965E-04
2.53500280057923E-04 3.52984622283909E-04 3.31351927844046E-04
-2.53500280057923E-04 3.52984622283909E-04 3.31351927844046E-04
2.04703447804265E-04 -3.92990951329813E-04 2.25421511542965E-04
-2.04703447804265E-04 -3.92990951329813E-04 2.25421511542965E-04
2.53500280057923E-04 3.52984622283909E-04 3.31351927844046E-04
-2.53500280057923E-04 3.52984622283909E-04 3.31351927844046E-04
At the end of Broyden step 18, total energy= -9.30726059876183E+01 Ha.
BROYDEN STEP NUMBER 19
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.072651264877 -9.307E+01 2.256E-07 8.085E-01 1.120E-03
2.507E-03
ETOT 2 -93.072719027952 -6.776E-05 2.532E-08 6.356E-02 9.687E-04
2.325E-03
ETOT 3 -93.072722483852 -3.456E-06 1.185E-08 6.038E-03 1.755E-04
2.357E-03
ETOT 4 -93.072723200386 -7.165E-07 2.778E-09 3.017E-04 5.273E-05
2.374E-03
ETOT 5 -93.072723214230 -1.384E-08 6.985E-10 1.088E-04 1.022E-05
2.372E-03
ETOT 6 -93.072723222973 -8.742E-09 3.457E-10 7.429E-06 5.943E-06
2.375E-03
ETOT 7 -93.072723223648 -6.756E-10 1.035E-10 3.213E-07 2.363E-06
2.376E-03
ETOT 8 -93.072723223669 -2.061E-11 5.221E-11 8.130E-08 2.497E-07
2.376E-03
At SCF step 8, forces are converged :
for the second time, max diff in force= 2.497E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.74356239E-05 sigma(3 2)= -4.46030740E-06
sigma(2 2)= 4.64148998E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.34241122E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.71182858417311E-19 2.24568118139654E+00 1.07145475560080E+01
1.71182858417311E-19 6.29680250784499E+00 1.22162571321501E+01
7.21573026976491E+00 2.24568118139654E+00 1.07145475560080E+01
7.21573026976491E+00 6.29680250784499E+00 1.22162571321501E+01
3.60786513488245E+00 1.07819284314717E-01 9.33579551263678E+00
3.60786513488245E+00 6.91488949786989E+00 9.52548175076807E+00
1.08235954046474E+01 1.07819284314717E-01 9.33579551263678E+00
1.08235954046474E+01 6.91488949786989E+00 9.52548175076807E+00
3.60786513488245E+00 3.65955412367651E+00 6.51363681411173E+00
3.60786513488245E+00 1.06716084424998E+01 6.99910769723817E+00
1.08235954046474E+01 3.65955412367651E+00 6.51363681411173E+00
1.08235954046474E+01 1.06716084424998E+01 6.99910769723817E+00
1.71182858417311E-19 3.60038342790890E+00 3.99908935927762E+00
1.71182858417311E-19 1.08181821562922E+01 4.31592298174997E+00
7.21573026976491E+00 3.60038342790890E+00 3.99908935927762E+00
7.21573026976491E+00 1.08181821562922E+01 4.31592298174997E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17204095569947E+00 -1.65389386018342E-01 -1.08413144867201E-01
2.17204095569947E+00 -1.65389386018342E-01 -1.08413144867201E-01
-2.17018235794257E+00 7.33652779631681E+00 -1.16686394922237E-01
2.17018235794257E+00 7.33652779631681E+00 -1.16686394922237E-01
5.04368931406543E+00 -1.65389386018342E-01 -1.08413144867201E-01
9.38777122546438E+00 -1.65389386018342E-01 -1.08413144867201E-01
5.04554791182233E+00 7.33652779631681E+00 -1.16686394922237E-01
9.38591262770749E+00 7.33652779631681E+00 -1.16686394922237E-01
Cartesian forces (hart/bohr); max,rms= 2.37579E-03 9.29616E-04 (free atoms)
-1.87179155754857E-22 -1.93060638624931E-03 3.05302783646769E-04
-1.87179155754857E-22 1.28060444856726E-03 -2.26183043657735E-03
-1.87179155754857E-22 -1.93060638624931E-03 3.05302783646769E-04
-1.87179155754857E-22 1.28060444856726E-03 -2.26183043657735E-03
-1.87179155754857E-22 -7.44762378190312E-04 -7.70487647326564E-04
-1.87179155754857E-22 8.99250302769059E-04 -1.00215351340825E-03
-1.87179155754857E-22 -7.44762378190312E-04 -7.70487647326564E-04
-1.87179155754857E-22 8.99250302769059E-04 -1.00215351340825E-03
-1.87179155754857E-22 2.30692585415122E-03 1.19617678038918E-04
-1.87179155754857E-22 1.48885952069681E-03 -2.04430340473046E-04
-1.87179155754857E-22 2.30692585415122E-03 1.19617678038918E-04
-1.87179155754857E-22 1.48885952069681E-03 -2.04430340473046E-04
-1.87179155754857E-22 -5.69748112035003E-04 2.37579064570581E-03
-1.87179155754857E-22 -7.12617867302395E-04 1.53007029730631E-03
-1.87179155754857E-22 -5.69748112035003E-04 2.37579064570581E-03
-1.87179155754857E-22 -7.12617867302395E-04 1.53007029730631E-03
-1.87179155754857E-22 -1.29919448877341E-02 -6.41072960991586E-04
-1.87179155754857E-22 1.10133945853501E-02 -9.23388037318981E-04
-1.87179155754857E-22 -1.29919448877341E-02 -6.41072960991586E-04
-1.87179155754857E-22 1.10133945853501E-02 -9.23388037318981E-04
1.86308750417793E-04 -3.26356615775045E-04 3.13528081924057E-04
-1.86308750417793E-04 -3.26356615775045E-04 3.13528081924057E-04
2.60671556931743E-04 3.06679075763353E-04 4.22762683774926E-04
-2.60671556931743E-04 3.06679075763353E-04 4.22762683774926E-04
1.86308750417793E-04 -3.26356615775045E-04 3.13528081924057E-04
-1.86308750417793E-04 -3.26356615775045E-04 3.13528081924057E-04
2.60671556931743E-04 3.06679075763353E-04 4.22762683774926E-04
-2.60671556931743E-04 3.06679075763353E-04 4.22762683774926E-04
At the end of Broyden step 19, total energy= -9.30727232236688E+01 Ha.
BROYDEN STEP NUMBER 20
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.072795534370 -9.307E+01 3.032E-07 7.651E-01 1.101E-03
2.530E-03
ETOT 2 -93.072861112769 -6.558E-05 2.840E-08 5.265E-02 1.087E-03
2.669E-03
ETOT 3 -93.072864125950 -3.013E-06 1.114E-08 4.799E-03 1.890E-04
2.644E-03
ETOT 4 -93.072864791778 -6.658E-07 4.511E-09 2.358E-04 5.118E-05
2.659E-03
ETOT 5 -93.072864804759 -1.298E-08 7.843E-10 5.393E-05 1.239E-05
2.661E-03
ETOT 6 -93.072864811815 -7.056E-09 3.662E-10 3.187E-06 4.644E-06
2.660E-03
ETOT 7 -93.072864812248 -4.332E-10 1.277E-10 6.215E-08 2.572E-06
2.660E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 2.572E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.92733030E-05 sigma(3 2)= -3.72746320E-06
sigma(2 2)= 4.60285603E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.92353938E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-2.96588349392073E-19 2.25261480045534E+00 1.07028152172719E+01
-2.96588349392073E-19 6.30226240965403E+00 1.21931984238962E+01
7.21573026976491E+00 2.25261480045534E+00 1.07028152172719E+01
7.21573026976491E+00 6.30226240965403E+00 1.21931984238962E+01
3.60786513488245E+00 1.10077474127242E-01 9.32634568160293E+00
3.60786513488245E+00 6.91873475955553E+00 9.52067358298494E+00
1.08235954046474E+01 1.10077474127242E-01 9.32634568160293E+00
1.08235954046474E+01 6.91873475955553E+00 9.52067358298494E+00
3.60786513488245E+00 3.66628058554900E+00 6.51061652904052E+00
3.60786513488245E+00 1.06723940110489E+01 6.99883622434592E+00
1.08235954046474E+01 3.66628058554900E+00 6.51061652904052E+00
1.08235954046474E+01 1.06723940110489E+01 6.99883622434592E+00
-2.96588349392073E-19 3.60258329576213E+00 4.00334737349581E+00
-2.96588349392073E-19 1.08186511782162E+01 4.31862181686196E+00
7.21573026976491E+00 3.60258329576213E+00 4.00334737349581E+00
7.21573026976491E+00 1.08186511782162E+01 4.31862181686196E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17089875581403E+00 -1.71645240943731E-01 -1.08966956787381E-01
2.17089875581403E+00 -1.71645240943731E-01 -1.08966956787381E-01
-2.16911745749448E+00 7.34174568536503E+00 -1.17284868662357E-01
2.16911745749448E+00 7.34174568536503E+00 -1.17284868662357E-01
5.04483151395088E+00 -1.71645240943731E-01 -1.08966956787381E-01
9.38662902557894E+00 -1.71645240943731E-01 -1.08966956787381E-01
5.04661281227043E+00 7.34174568536503E+00 -1.17284868662357E-01
9.38484772725939E+00 7.34174568536503E+00 -1.17284868662357E-01
Cartesian forces (hart/bohr); max,rms= 2.66041E-03 8.48005E-04 (free atoms)
-1.68413972715796E-21 -2.66041482291170E-03 2.91316480445856E-04
-1.68413972715796E-21 1.29216297722105E-03 -1.01905285509900E-03
-1.68413972715796E-21 -2.66041482291170E-03 2.91316480445856E-04
-1.68413972715796E-21 1.29216297722105E-03 -1.01905285509900E-03
-1.68413972715796E-21 -2.77227458908122E-04 -2.74111282410271E-04
-1.68413972715796E-21 1.18257128892544E-03 -1.60200439517894E-03
-1.68413972715796E-21 -2.77227458908122E-04 -2.74111282410271E-04
-1.68413972715796E-21 1.18257128892544E-03 -1.60200439517894E-03
-1.68413972715796E-21 2.02675183082371E-03 2.19032566070813E-04
-1.68413972715796E-21 1.59086937712487E-03 -4.76266795616031E-04
-1.68413972715796E-21 2.02675183082371E-03 2.19032566070813E-04
-1.68413972715796E-21 1.59086937712487E-03 -4.76266795616031E-04
-1.68413972715796E-21 -7.72130266326495E-04 1.27383364382877E-03
-1.68413972715796E-21 -7.42196136711919E-04 1.11328456095552E-03
-1.68413972715796E-21 -7.72130266326495E-04 1.27383364382877E-03
-1.68413972715796E-21 -7.42196136711919E-04 1.11328456095552E-03
-1.68413972715796E-21 -1.28689391237906E-02 -2.92584899473622E-04
-1.68413972715796E-21 1.11836868884359E-02 -8.17075036785892E-04
-1.68413972715796E-21 -1.28689391237906E-02 -2.92584899473622E-04
-1.68413972715796E-21 1.11836868884359E-02 -8.17075036785892E-04
1.13283011683573E-04 -2.37486470577004E-04 3.49728635012010E-04
-1.13283011683573E-04 -2.37486470577004E-04 3.49728635012010E-04
1.85447208180368E-04 2.59919193635906E-04 4.42085371619390E-04
-1.85447208180368E-04 2.59919193635906E-04 4.42085371619390E-04
1.13283011683573E-04 -2.37486470577004E-04 3.49728635012010E-04
-1.13283011683573E-04 -2.37486470577004E-04 3.49728635012010E-04
1.85447208180368E-04 2.59919193635906E-04 4.42085371619390E-04
-1.85447208180368E-04 2.59919193635906E-04 4.42085371619390E-04
At the end of Broyden step 20, total energy= -9.30728648122478E+01 Ha.
BROYDEN STEP NUMBER 21
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.072918250811 -9.307E+01 6.340E-07 1.530E+00 1.498E-03
2.743E-03
ETOT 2 -93.073053277650 -1.350E-04 1.024E-07 1.094E-01 1.721E-03
2.704E-03
ETOT 3 -93.073059604215 -6.327E-06 2.567E-08 1.114E-02 3.014E-04
2.711E-03
ETOT 4 -93.073061270829 -1.667E-06 1.362E-08 1.046E-03 7.329E-05
2.702E-03
ETOT 5 -93.073061313112 -4.228E-08 3.083E-09 2.293E-04 1.962E-05
2.702E-03
ETOT 6 -93.073061341957 -2.884E-08 1.663E-09 3.517E-05 1.029E-05
2.697E-03
ETOT 7 -93.073061344729 -2.771E-09 6.882E-10 6.181E-07 5.087E-06
2.696E-03
ETOT 8 -93.073061344775 -4.680E-11 4.185E-10 2.801E-07 3.203E-07
2.696E-03
ETOT 9 -93.073061344805 -2.983E-11 1.746E-10 1.817E-08 3.222E-07
2.696E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 3.222E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.23281248E-05 sigma(3 2)= -3.13289066E-06
sigma(2 2)= 4.61009922E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.22098810E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.53797993917820E-19 2.25344810408742E+00 1.06934708242610E+01
1.53797993917820E-19 6.31146297395927E+00 1.21612854756707E+01
7.21573026976491E+00 2.25344810408742E+00 1.06934708242610E+01
7.21573026976491E+00 6.31146297395927E+00 1.21612854756707E+01
3.60786513488245E+00 1.13799331393498E-01 9.31066592249082E+00
3.60786513488245E+00 6.92902707222952E+00 9.50785840807309E+00
1.08235954046474E+01 1.13799331393498E-01 9.31066592249082E+00
1.08235954046474E+01 6.92902707222952E+00 9.50785840807309E+00
3.60786513488245E+00 3.67924559097609E+00 6.50657794107056E+00
3.60786513488245E+00 1.06789671421936E+01 6.99125052630003E+00
1.08235954046474E+01 3.67924559097609E+00 6.50657794107056E+00
1.08235954046474E+01 1.06789671421936E+01 6.99125052630003E+00
1.53797993917820E-19 3.60446392975199E+00 4.01149812319959E+00
1.53797993917820E-19 1.08193946209550E+01 4.31932311084807E+00
7.21573026976491E+00 3.60446392975199E+00 4.01149812319959E+00
7.21573026976491E+00 1.08193946209550E+01 4.31932311084807E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17003583222740E+00 -1.81226179877042E-01 -1.07898165220838E-01
2.17003583222740E+00 -1.81226179877042E-01 -1.07898165220838E-01
-2.16824747869798E+00 7.34995443654513E+00 -1.16122520708968E-01
2.16824747869799E+00 7.34995443654513E+00 -1.16122520708968E-01
5.04569443753750E+00 -1.81226179877042E-01 -1.07898165220838E-01
9.38576610199230E+00 -1.81226179877042E-01 -1.07898165220838E-01
5.04748279106692E+00 7.34995443654513E+00 -1.16122520708968E-01
9.38397774846289E+00 7.34995443654513E+00 -1.16122520708968E-01
Cartesian forces (hart/bohr); max,rms= 2.69632E-03 7.53427E-04 (free atoms)
-6.81833162061567E-23 -2.69631585212575E-03 2.20523896145994E-04
-6.81833162061567E-23 9.09075915430679E-04 1.35361065217308E-04
-6.81833162061567E-23 -2.69631585212575E-03 2.20523896145994E-04
-6.81833162061567E-23 9.09075915430678E-04 1.35361065217308E-04
-6.81833162061567E-23 3.06507460701917E-04 4.09924320216065E-04
-6.81833162061567E-23 1.48018315288804E-03 -1.78285111114779E-03
-6.81833162061567E-23 3.06507460701917E-04 4.09924320216065E-04
-6.81833162061567E-23 1.48018315288804E-03 -1.78285111114779E-03
-6.81833162061567E-23 1.40486285352216E-03 4.38032936654067E-04
-6.81833162061567E-23 1.43216795693838E-03 -4.12742521021958E-04
-6.81833162061567E-23 1.40486285352216E-03 4.38032936654067E-04
-6.81833162061567E-23 1.43216795693838E-03 -4.12742521021958E-04
-6.81833162061567E-23 -8.94932340634008E-04 -5.55681509116015E-04
-6.81833162061567E-23 -6.54773286966108E-04 4.38597536419431E-04
-6.81833162061567E-23 -8.94932340634008E-04 -5.55681509116015E-04
-6.81833162061567E-23 -6.54773286966108E-04 4.38597536419431E-04
-6.81833162061567E-23 -1.26312236334136E-02 2.33094749297816E-04
-6.81833162061567E-23 1.11480341179810E-02 -4.42984202222045E-04
-6.81833162061567E-23 -1.26312236334136E-02 2.33094749297816E-04
-6.81833162061567E-23 1.11480341179810E-02 -4.42984202222045E-04
-4.44050984339570E-06 -8.58177527238609E-05 3.02657880304317E-04
4.44050984339570E-06 -8.58177527238609E-05 3.02657880304317E-04
3.57743481051466E-05 1.84024580562526E-04 3.56704539474245E-04
-3.57743481051466E-05 1.84024580562526E-04 3.56704539474245E-04
-4.44050984339570E-06 -8.58177527238609E-05 3.02657880304317E-04
4.44050984339570E-06 -8.58177527238609E-05 3.02657880304317E-04
3.57743481051466E-05 1.84024580562526E-04 3.56704539474245E-04
-3.57743481051466E-05 1.84024580562526E-04 3.56704539474245E-04
At the end of Broyden step 21, total energy= -9.30730613448052E+01 Ha.
BROYDEN STEP NUMBER 22
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073066248451 -9.307E+01 6.826E-07 1.759E+00 1.370E-03
1.876E-03
ETOT 2 -93.073214273996 -1.480E-04 1.628E-07 1.347E-01 1.686E-03
2.128E-03
ETOT 3 -93.073221280833 -7.007E-06 4.185E-08 1.572E-02 2.963E-04
2.061E-03
ETOT 4 -93.073223412927 -2.132E-06 1.862E-08 1.550E-03 9.231E-05
2.055E-03
ETOT 5 -93.073223466568 -5.364E-08 6.374E-09 3.496E-04 1.994E-05
2.061E-03
ETOT 6 -93.073223512405 -4.584E-08 2.926E-09 4.676E-05 1.478E-05
2.060E-03
ETOT 7 -93.073223516644 -4.239E-09 1.558E-09 3.266E-07 6.612E-06
2.061E-03
ETOT 8 -93.073223516687 -4.303E-11 7.463E-10 2.900E-07 3.491E-07
2.061E-03
ETOT 9 -93.073223516735 -4.790E-11 4.122E-10 1.720E-08 2.240E-07
2.061E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 2.240E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.51137156E-05 sigma(3 2)= -3.04212984E-06
sigma(2 2)= 4.64872259E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.39575092E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
8.03753856843304E-20 2.24495493159803E+00 1.06929031842485E+01
8.03753856843304E-20 6.32062854937877E+00 1.21347653620923E+01
7.21573026976491E+00 2.24495493159803E+00 1.06929031842485E+01
7.21573026976491E+00 6.32062854937877E+00 1.21347653620923E+01
3.60786513488245E+00 1.18568746920763E-01 9.29484580608559E+00
3.60786513488245E+00 6.94371115077595E+00 9.48989801586352E+00
1.08235954046474E+01 1.18568746920763E-01 9.29484580608559E+00
1.08235954046474E+01 6.94371115077595E+00 9.48989801586352E+00
3.60786513488245E+00 3.69355412119652E+00 6.50322686712003E+00
3.60786513488245E+00 1.06905345876119E+01 6.97634843104455E+00
1.08235954046474E+01 3.69355412119652E+00 6.50322686712003E+00
1.08235954046474E+01 1.06905345876119E+01 6.97634843104455E+00
8.03753856843304E-20 3.60478731480066E+00 4.01852121215388E+00
8.03753856843304E-20 1.08205201271456E+01 4.31510400604748E+00
7.21573026976491E+00 3.60478731480066E+00 4.01852121215388E+00
7.21573026976491E+00 1.08205201271456E+01 4.31510400604748E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17027916965413E+00 -1.90520138194174E-01 -1.05001970119044E-01
2.17027916965413E+00 -1.90520138194174E-01 -1.05001970119044E-01
-2.16841222456582E+00 7.35819203494913E+00 -1.13040305610215E-01
2.16841222456582E+00 7.35819203494913E+00 -1.13040305610215E-01
5.04545110011078E+00 -1.90520138194174E-01 -1.05001970119044E-01
9.38600943941903E+00 -1.90520138194174E-01 -1.05001970119044E-01
5.04731804519909E+00 7.35819203494913E+00 -1.13040305610215E-01
9.38414249433072E+00 7.35819203494913E+00 -1.13040305610215E-01
Cartesian forces (hart/bohr); max,rms= 2.06119E-03 6.51048E-04 (free atoms)
-9.47712644667898E-23 -1.64329688365395E-03 9.83570196181742E-05
-9.47712644667898E-23 2.28828991372296E-04 4.33167236778880E-04
-9.47712644667898E-23 -1.64329688365395E-03 9.83570196181742E-05
-9.47712644667898E-23 2.28828991372296E-04 4.33167236778880E-04
-9.47712644667898E-23 5.56255162961455E-04 9.28394147951537E-04
-9.47712644667898E-23 1.55444883194440E-03 -1.17544011196989E-03
-9.47712644667898E-23 5.56255162961455E-04 9.28394147951537E-04
-9.47712644667898E-23 1.55444883194440E-03 -1.17544011196989E-03
-9.47712644667898E-23 7.11572174252614E-04 5.52976955540477E-04
-9.47712644667898E-23 1.06004192516992E-03 1.13728021702066E-04
-9.47712644667898E-23 7.11572174252614E-04 5.52976955540477E-04
-9.47712644667898E-23 1.06004192516992E-03 1.13728021702066E-04
-9.47712644667898E-23 -8.42159606348346E-04 -2.06119047766198E-03
-9.47712644667898E-23 -4.95709530947864E-04 -4.67384441149641E-05
-9.47712644667898E-23 -8.42159606348346E-04 -2.06119047766198E-03
-9.47712644667898E-23 -4.95709530947864E-04 -4.67384441149641E-05
-9.47712644667898E-23 -1.23927069266621E-02 5.35763269931933E-04
-9.47712644667898E-23 1.09095908857308E-02 -5.39831774888458E-05
-9.47712644667898E-23 -1.23927069266621E-02 5.35763269931933E-04
-9.47712644667898E-23 1.09095908857308E-02 -5.39831774888458E-05
-9.45322286291742E-05 7.10716595117301E-05 1.61866137309812E-04
9.45322286291742E-05 7.10716595117301E-05 1.61866137309812E-04
-1.02428221598929E-04 1.05495828578657E-04 1.75616642546491E-04
1.02428221598929E-04 1.05495828578657E-04 1.75616642546492E-04
-9.45322286291742E-05 7.10716595117301E-05 1.61866137309812E-04
9.45322286291742E-05 7.10716595117301E-05 1.61866137309812E-04
-1.02428221598929E-04 1.05495828578657E-04 1.75616642546492E-04
1.02428221598929E-04 1.05495828578657E-04 1.75616642546492E-04
At the end of Broyden step 22, total energy= -9.30732235167351E+01 Ha.
BROYDEN STEP NUMBER 23
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073245993166 -9.307E+01 2.155E-07 7.122E-01 1.033E-03
2.114E-03
ETOT 2 -93.073293676753 -4.768E-05 7.711E-08 6.123E-02 7.802E-04
2.285E-03
ETOT 3 -93.073296457699 -2.781E-06 2.164E-08 5.171E-03 1.484E-04
2.254E-03
ETOT 4 -93.073297212180 -7.545E-07 7.657E-09 4.670E-04 5.651E-05
2.248E-03
ETOT 5 -93.073297228710 -1.653E-08 4.066E-09 1.186E-04 1.012E-05
2.250E-03
ETOT 6 -93.073297245524 -1.681E-08 1.603E-09 1.516E-05 8.381E-06
2.249E-03
ETOT 7 -93.073297246986 -1.462E-09 1.067E-09 7.172E-08 3.794E-06
2.250E-03
ETOT 8 -93.073297246993 -7.494E-12 4.186E-10 7.448E-08 1.609E-07
2.250E-03
At SCF step 8, forces are converged :
for the second time, max diff in force= 1.609E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.60160810E-05 sigma(3 2)= -3.37799122E-06
sigma(2 2)= 4.66462872E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.66073457E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
2.92111834187402E-21 2.23474539685315E+00 1.06982633704652E+01
2.92111834187401E-21 6.32473873420654E+00 1.21258226617935E+01
7.21573026976491E+00 2.23474539685315E+00 1.06982633704652E+01
7.21573026976491E+00 6.32473873420654E+00 1.21258226617935E+01
3.60786513488245E+00 1.21956958366133E-01 9.28793131252171E+00
3.60786513488245E+00 6.95433265762914E+00 9.47783134693066E+00
1.08235954046474E+01 1.21956958366133E-01 9.28793131252171E+00
1.08235954046474E+01 6.95433265762914E+00 9.47783134693066E+00
3.60786513488245E+00 3.70125021912282E+00 6.50221285345071E+00
3.60786513488245E+00 1.06997411528474E+01 6.96463814297269E+00
1.08235954046474E+01 3.70125021912282E+00 6.50221285345071E+00
1.08235954046474E+01 1.06997411528474E+01 6.96463814297269E+00
2.92111834187402E-21 3.60351559010614E+00 4.01924203706261E+00
2.92111834187403E-21 1.08212036423405E+01 4.30941672408810E+00
7.21573026976491E+00 3.60351559010614E+00 4.01924203706261E+00
7.21573026976491E+00 1.08212036423405E+01 4.30941672408810E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17121624749265E+00 -1.94718152897614E-01 -1.02418839595510E-01
2.17121624749265E+00 -1.94718152897614E-01 -1.02418839595510E-01
-2.16929355504110E+00 7.36221256341274E+00 -1.10325041109276E-01
2.16929355504110E+00 7.36221256341274E+00 -1.10325041109276E-01
5.04451402227225E+00 -1.94718152897614E-01 -1.02418839595510E-01
9.38694651725757E+00 -1.94718152897614E-01 -1.02418839595510E-01
5.04643671472380E+00 7.36221256341274E+00 -1.10325041109276E-01
9.38502382480601E+00 7.36221256341274E+00 -1.10325041109276E-01
Cartesian forces (hart/bohr); max,rms= 2.24970E-03 5.37800E-04 (free atoms)
6.06914232296050E-22 -4.04337884438021E-04 1.75575015501887E-05
6.06914232296050E-22 -2.43112890786588E-04 -1.06828447731225E-05
6.06914232296050E-22 -4.04337884438021E-04 1.75575015501887E-05
6.06914232296050E-22 -2.43112890786588E-04 -1.06828447731225E-05
6.06914232296050E-22 3.87753125090945E-04 1.00850361930200E-03
6.06914232296050E-22 1.37900123908996E-03 -3.42113615471604E-04
6.06914232296050E-22 3.87753125090945E-04 1.00850361930200E-03
6.06914232296050E-22 1.37900123908996E-03 -3.42113615471604E-04
6.06914232296050E-22 3.55178326470781E-04 4.12468791656700E-04
6.06914232296050E-22 7.71130701028060E-04 6.23991279237963E-04
6.06914232296050E-22 3.55178326470781E-04 4.12468791656700E-04
6.06914232296050E-22 7.71130701028060E-04 6.23991279237963E-04
6.06914232296050E-22 -6.40024157724431E-04 -2.24969858873060E-03
6.06914232296050E-22 -3.58019194744183E-04 -5.96879635565508E-05
6.06914232296050E-22 -6.40024157724431E-04 -2.24969858873060E-03
6.06914232296050E-22 -3.58019194744183E-04 -5.96879635565508E-05
6.06914232296050E-22 -1.23725111170407E-02 4.19700137109212E-04
6.06914232296050E-22 1.06941724466112E-02 5.42743747245668E-05
6.06914232296050E-22 -1.23725111170407E-02 4.19700137109212E-04
6.06914232296050E-22 1.06941724466112E-02 5.42743747245668E-05
-1.07742851951354E-04 1.44715022903683E-04 3.26130918592205E-05
1.07742851951354E-04 1.44715022903683E-04 3.26130918592205E-05
-1.43618055807174E-04 7.06696803177836E-05 3.02305626164076E-05
1.43618055807174E-04 7.06696803177836E-05 3.02305626164076E-05
-1.07742851951354E-04 1.44715022903683E-04 3.26130918592205E-05
1.07742851951354E-04 1.44715022903683E-04 3.26130918592205E-05
-1.43618055807174E-04 7.06696803177836E-05 3.02305626164076E-05
1.43618055807174E-04 7.06696803177836E-05 3.02305626164076E-05
At the end of Broyden step 23, total energy= -9.30732972469932E+01 Ha.
BROYDEN STEP NUMBER 24
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073321655451 -9.307E+01 3.604E-08 1.265E-01 6.194E-04
1.705E-03
ETOT 2 -93.073328668443 -7.013E-06 1.263E-08 1.167E-02 2.750E-04
1.715E-03
ETOT 3 -93.073329108432 -4.400E-07 3.692E-09 8.921E-04 5.394E-05
1.714E-03
ETOT 4 -93.073329250272 -1.418E-07 1.325E-09 6.786E-05 2.111E-05
1.704E-03
ETOT 5 -93.073329253630 -3.359E-09 8.632E-10 2.230E-05 4.777E-06
1.704E-03
ETOT 6 -93.073329256073 -2.443E-09 3.281E-10 2.230E-06 2.714E-06
1.703E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 2.714E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.58503015E-05 sigma(3 2)= -3.72298197E-06
sigma(2 2)= 4.64460939E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.81495528E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-6.11344045978023E-21 2.22904891380317E+00 1.07021802366019E+01
-6.11344045978022E-21 6.32545117437391E+00 1.21251392795938E+01
7.21573026976491E+00 2.22904891380317E+00 1.07021802366019E+01
7.21573026976491E+00 6.32545117437391E+00 1.21251392795938E+01
3.60786513488245E+00 1.23663040268770E-01 9.28748813300996E+00
3.60786513488245E+00 6.95990007160767E+00 9.47301302445048E+00
1.08235954046474E+01 1.23663040268770E-01 9.28748813300996E+00
1.08235954046474E+01 6.95990007160767E+00 9.47301302445048E+00
3.60786513488245E+00 3.70397000503216E+00 6.50245042818451E+00
3.60786513488245E+00 1.07045851822302E+01 6.96009311374448E+00
1.08235954046474E+01 3.70397000503216E+00 6.50245042818451E+00
1.08235954046474E+01 1.07045851822302E+01 6.96009311374448E+00
-6.11344045978023E-21 3.60191318259084E+00 4.01617035777454E+00
-6.11344045978023E-21 1.08211243681957E+01 4.30620214903257E+00
7.21573026976491E+00 3.60191318259084E+00 4.01617035777454E+00
7.21573026976491E+00 1.08211243681957E+01 4.30620214903257E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17192607282211E+00 -1.95549265137990E-01 -1.01182177062073E-01
2.17192607282211E+00 -1.95549265137990E-01 -1.01182177062073E-01
-2.17001013850681E+00 7.36335730760436E+00 -1.09033544591683E-01
2.17001013850681E+00 7.36335730760436E+00 -1.09033544591683E-01
5.04380419694280E+00 -1.95549265137990E-01 -1.01182177062073E-01
9.38765634258702E+00 -1.95549265137990E-01 -1.01182177062073E-01
5.04572013125811E+00 7.36335730760436E+00 -1.09033544591683E-01
9.38574040827171E+00 7.36335730760436E+00 -1.09033544591683E-01
Cartesian forces (hart/bohr); max,rms= 1.70303E-03 4.40579E-04 (free atoms)
-1.09424178174872E-21 3.09887592229787E-04 9.88094927847684E-06
-1.09424178174872E-21 -4.07851346458732E-04 -4.15028023710598E-04
-1.09424178174872E-21 3.09887592229787E-04 9.88094927847684E-06
-1.09424178174872E-21 -4.07851346458732E-04 -4.15028023710598E-04
-1.09424178174872E-21 1.83471525421593E-04 8.84864887950120E-04
-1.09424178174872E-21 1.14686742050610E-03 1.48772134908402E-04
-1.09424178174872E-21 1.83471525421593E-04 8.84864887950120E-04
-1.09424178174872E-21 1.14686742050610E-03 1.48772134908402E-04
-1.09424178174872E-21 2.50181634044258E-04 1.56059010446264E-04
-1.09424178174872E-21 6.52709340066615E-04 8.01160982036991E-04
-1.09424178174872E-21 2.50181634044258E-04 1.56059010446264E-04
-1.09424178174872E-21 6.52709340066615E-04 8.01160982036991E-04
-1.09424178174872E-21 -4.04266362600546E-04 -1.70303129374271E-03
-1.09424178174872E-21 -2.43119380903873E-04 1.00790319503539E-04
-1.09424178174872E-21 -4.04266362600546E-04 -1.70303129374271E-03
-1.09424178174872E-21 -2.43119380903873E-04 1.00790319503539E-04
-1.09424178174872E-21 -1.25505611841907E-02 1.64535898260979E-04
-1.09424178174872E-21 1.06070529412018E-02 -2.21178086305737E-05
-1.09424178174872E-21 -1.25505611841907E-02 1.64535898260979E-04
-1.09424178174872E-21 1.06070529412018E-02 -2.21178086305737E-05
-8.78325641943103E-05 1.55427506008257E-04 -3.07210835237710E-05
8.78325641943103E-05 1.55427506008257E-04 -3.07210835237710E-05
-1.28701887952400E-04 7.23864043335979E-05 -3.22224446266751E-05
1.28701887952400E-04 7.23864043335979E-05 -3.22224446266751E-05
-8.78325641943103E-05 1.55427506008257E-04 -3.07210835237710E-05
8.78325641943103E-05 1.55427506008257E-04 -3.07210835237710E-05
-1.28701887952400E-04 7.23864043335979E-05 -3.22224446266751E-05
1.28701887952400E-04 7.23864043335979E-05 -3.22224446266751E-05
At the end of Broyden step 24, total energy= -9.30733292560733E+01 Ha.
BROYDEN STEP NUMBER 25
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073354581242 -9.307E+01 1.974E-08 4.234E-02 8.411E-04
8.619E-04
ETOT 2 -93.073357390438 -2.809E-06 4.267E-09 4.030E-03 1.619E-04
8.546E-04
ETOT 3 -93.073357500631 -1.102E-07 1.252E-09 6.824E-04 2.640E-05
8.557E-04
ETOT 4 -93.073357580814 -8.018E-08 5.584E-10 6.115E-05 1.840E-05
8.518E-04
ETOT 5 -93.073357583985 -3.171E-09 3.500E-10 6.995E-06 4.431E-06
8.519E-04
ETOT 6 -93.073357585395 -1.410E-09 1.448E-10 6.419E-07 1.879E-06
8.511E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.879E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.54796962E-05 sigma(3 2)= -4.05263761E-06
sigma(2 2)= 4.59206764E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.75339185E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-6.17279807636677E-20 2.22589735505517E+00 1.07039193165841E+01
-6.17279807636677E-20 6.32550915080125E+00 1.21237282101005E+01
7.21573026976491E+00 2.22589735505517E+00 1.07039193165841E+01
7.21573026976491E+00 6.32550915080125E+00 1.21237282101005E+01
3.60786513488245E+00 1.25199443456159E-01 9.28898533657612E+00
3.60786513488245E+00 6.96534522867793E+00 9.47016050795305E+00
1.08235954046474E+01 1.25199443456159E-01 9.28898533657612E+00
1.08235954046474E+01 6.96534522867793E+00 9.47016050795305E+00
3.60786513488245E+00 3.70636693004812E+00 6.50282383813971E+00
3.60786513488245E+00 1.07088256235784E+01 6.95886980985943E+00
1.08235954046474E+01 3.70636693004812E+00 6.50282383813971E+00
1.08235954046474E+01 1.07088256235784E+01 6.95886980985943E+00
-6.17279807636676E-20 3.60002870490082E+00 4.01102575110007E+00
-6.17279807636677E-20 1.08204964381211E+01 4.30462418573481E+00
7.21573026976491E+00 3.60002870490082E+00 4.01102575110007E+00
7.21573026976491E+00 1.08204964381211E+01 4.30462418573481E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17244526617712E+00 -1.95884963714699E-01 -1.00507466791854E-01
2.17244526617712E+00 -1.95884963714699E-01 -1.00507466791854E-01
-2.17059457516259E+00 7.36427735447664E+00 -1.08321984292815E-01
2.17059457516259E+00 7.36427735447664E+00 -1.08321984292815E-01
5.04328500358779E+00 -1.95884963714699E-01 -1.00507466791854E-01
9.38817553594203E+00 -1.95884963714699E-01 -1.00507466791854E-01
5.04513569460231E+00 7.36427735447664E+00 -1.08321984292815E-01
9.38632484492751E+00 7.36427735447664E+00 -1.08321984292815E-01
Cartesian forces (hart/bohr); max,rms= 8.51097E-04 3.50563E-04 (free atoms)
5.75954043654780E-22 7.57046862829231E-04 3.24862146746660E-05
5.75954043654780E-22 -4.39228515614506E-04 -6.18477156012824E-04
5.75954043654780E-22 7.57046862829231E-04 3.24862146746660E-05
5.75954043654780E-22 -4.39228515614506E-04 -6.18477156012824E-04
5.75954043654780E-22 7.38473420549563E-05 7.16363918710767E-04
5.75954043654780E-22 8.51097092231384E-04 4.32372128509878E-04
5.75954043654780E-22 7.38473420549563E-05 7.16363918710767E-04
5.75954043654780E-22 8.51097092231384E-04 4.32372128509878E-04
5.75954043654780E-22 1.77692767191589E-04 -1.84423783896036E-04
5.75954043654780E-22 5.91125569691734E-04 7.46231896219080E-04
5.75954043654780E-22 1.77692767191589E-04 -1.84423783896036E-04
5.75954043654780E-22 5.91125569691734E-04 7.46231896219080E-04
5.75954043654780E-22 -1.01764449754715E-04 -8.24258952440355E-04
5.75954043654780E-22 -8.42707810345609E-05 2.72111375301900E-04
5.75954043654780E-22 -1.01764449754715E-04 -8.24258952440355E-04
5.75954043654780E-22 -8.42707810345609E-05 2.72111375301900E-04
5.75954043654780E-22 -1.29023446490726E-02 -1.44185025643599E-04
5.75954043654780E-22 1.05985580448692E-02 -1.77786240214990E-04
5.75954043654780E-22 -1.29023446490726E-02 -1.44185025643599E-04
5.75954043654780E-22 1.05985580448692E-02 -1.77786240214990E-04
-5.95576785413257E-05 1.51402576193643E-04 -6.54951703068565E-05
5.95576785413257E-05 1.51402576193643E-04 -6.54951703068565E-05
-9.43692813688811E-05 8.77177821105305E-05 -5.97220172973872E-05
9.43692813688811E-05 8.77177821105305E-05 -5.97220172973872E-05
-5.95576785413258E-05 1.51402576193643E-04 -6.54951703068565E-05
5.95576785413257E-05 1.51402576193643E-04 -6.54951703068565E-05
-9.43692813688811E-05 8.77177821105305E-05 -5.97220172973872E-05
9.43692813688811E-05 8.77177821105305E-05 -5.97220172973872E-05
At the end of Broyden step 25, total energy= -9.30733575853953E+01 Ha.
BROYDEN STEP NUMBER 26
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073382515589 -9.307E+01 2.580E-08 3.075E-02 9.891E-04
9.054E-04
ETOT 2 -93.073385771254 -3.256E-06 2.259E-09 1.454E-03 1.373E-04
9.045E-04
ETOT 3 -93.073385841459 -7.020E-08 9.238E-10 1.054E-04 1.521E-05
9.066E-04
ETOT 4 -93.073385845250 -3.791E-09 3.036E-10 1.175E-05 2.865E-06
9.063E-04
ETOT 5 -93.073385847398 -2.148E-09 1.897E-10 1.147E-06 2.547E-06
9.070E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 2.547E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.52013692E-05 sigma(3 2)= -4.31956010E-06
sigma(2 2)= 4.50745836E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.73634251E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
4.30058959548076E-20 2.22556401685747E+00 1.07028178413872E+01
4.30058959548076E-20 6.32551440531568E+00 1.21186622710122E+01
7.21573026976491E+00 2.22556401685747E+00 1.07028178413872E+01
7.21573026976491E+00 6.32551440531568E+00 1.21186622710122E+01
3.60786513488245E+00 1.26976479140140E-01 9.29154888297972E+00
3.60786513488245E+00 6.97187601837199E+00 9.46845256227527E+00
1.08235954046474E+01 1.26976479140140E-01 9.29154888297972E+00
1.08235954046474E+01 6.97187601837199E+00 9.46845256227527E+00
3.60786513488245E+00 3.70970008341308E+00 6.50288857336937E+00
3.60786513488245E+00 1.07133542982329E+01 6.96069088625740E+00
1.08235954046474E+01 3.70970008341308E+00 6.50288857336937E+00
1.08235954046474E+01 1.07133542982329E+01 6.96069088625740E+00
4.30058959548076E-20 3.59809802174292E+00 4.00461482987201E+00
4.30058959548076E-20 1.08193924824742E+01 4.30504635077950E+00
7.21573026976491E+00 3.59809802174292E+00 4.00461482987201E+00
7.21573026976491E+00 1.08193924824742E+01 4.30504635077950E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17271567747189E+00 -1.96387041883817E-01 -1.00327717103577E-01
2.17271567747189E+00 -1.96387041883817E-01 -1.00327717103577E-01
-2.17099982576788E+00 7.36567735661300E+00 -1.08098586190751E-01
2.17099982576788E+00 7.36567735661300E+00 -1.08098586190751E-01
5.04301459229301E+00 -1.96387041883817E-01 -1.00327717103577E-01
9.38844594723681E+00 -1.96387041883817E-01 -1.00327717103577E-01
5.04473044399703E+00 7.36567735661300E+00 -1.08098586190751E-01
9.38673009553279E+00 7.36567735661300E+00 -1.08098586190751E-01
Cartesian forces (hart/bohr); max,rms= 9.06954E-04 2.94610E-04 (free atoms)
5.17815063458195E-22 9.06953556120531E-04 6.44143784644960E-05
5.17815063458195E-22 -3.39461539260430E-04 -4.95234679136048E-04
5.17815063458195E-22 9.06953556120531E-04 6.44143784644960E-05
5.17815063458195E-22 -3.39461539260430E-04 -4.95234679136048E-04
5.17815063458195E-22 1.37666243671217E-04 5.47030454076012E-04
5.17815063458195E-22 4.87329431546959E-04 4.60091587573836E-04
5.17815063458195E-22 1.37666243671217E-04 5.47030454076012E-04
5.17815063458195E-22 4.87329431546959E-04 4.60091587573836E-04
5.17815063458195E-22 8.97167376761748E-05 -5.37709251231743E-04
5.17815063458195E-22 5.62059535408494E-04 4.52733653475348E-04
5.17815063458195E-22 8.97167376761748E-05 -5.37709251231743E-04
5.17815063458195E-22 5.62059535408494E-04 4.52733653475348E-04
5.17815063458195E-22 2.45445094347911E-04 2.08417382509716E-04
5.17815063458195E-22 1.30902000511451E-04 3.77035975480271E-04
5.17815063458195E-22 2.45445094347911E-04 2.08417382509716E-04
5.17815063458195E-22 1.30902000511451E-04 3.77035975480271E-04
5.17815063458195E-22 -1.34005360249531E-02 -4.49233045986527E-04
5.17815063458195E-22 1.06695900776046E-02 -3.72797745709817E-04
5.17815063458195E-22 -1.34005360249531E-02 -4.49233045986527E-04
5.17815063458195E-22 1.06695900776046E-02 -3.72797745709817E-04
-3.00575612482785E-05 1.40952773664683E-04 -7.21719845159208E-05
3.00575612482785E-05 1.40952773664683E-04 -7.21719845159207E-05
-4.93820813709530E-05 1.14214669998395E-04 -5.52023702418515E-05
4.93820813709530E-05 1.14214669998395E-04 -5.52023702418515E-05
-3.00575612482785E-05 1.40952773664683E-04 -7.21719845159208E-05
3.00575612482785E-05 1.40952773664683E-04 -7.21719845159207E-05
-4.93820813709530E-05 1.14214669998395E-04 -5.52023702418515E-05
4.93820813709530E-05 1.14214669998395E-04 -5.52023702418515E-05
At the end of Broyden step 26, total energy= -9.30733858473980E+01 Ha.
BROYDEN STEP NUMBER 27
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073399115911 -9.307E+01 2.010E-08 6.124E-02 5.627E-04
7.732E-04
ETOT 2 -93.073404012488 -4.897E-06 1.677E-09 1.587E-03 1.675E-04
7.644E-04
ETOT 3 -93.073404106605 -9.412E-08 5.863E-10 3.211E-05 1.159E-05
7.760E-04
ETOT 4 -93.073404108899 -2.294E-09 2.395E-10 6.775E-06 4.043E-06
7.765E-04
ETOT 5 -93.073404110213 -1.313E-09 8.897E-11 6.114E-07 1.634E-06
7.781E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.634E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.53042794E-05 sigma(3 2)= -4.36474223E-06
sigma(2 2)= 4.43580490E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.86568361E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.36355590296416E-20 2.22821829220413E+00 1.06993608700041E+01
1.36355590296416E-20 6.32572711454448E+00 1.21115128420123E+01
7.21573026976491E+00 2.22821829220413E+00 1.06993608700041E+01
7.21573026976491E+00 6.32572711454448E+00 1.21115128420123E+01
3.60786513488245E+00 1.28600045133587E-01 9.29369155720563E+00
3.60786513488245E+00 6.97701594017330E+00 9.46809978225643E+00
1.08235954046474E+01 1.28600045133587E-01 9.29369155720563E+00
1.08235954046474E+01 6.97701594017330E+00 9.46809978225643E+00
3.60786513488245E+00 3.71285176038229E+00 6.50210825370932E+00
3.60786513488245E+00 1.07167362436617E+01 6.96412124741337E+00
1.08235954046474E+01 3.71285176038229E+00 6.50210825370932E+00
1.08235954046474E+01 1.07167362436617E+01 6.96412124741337E+00
1.36355590296416E-20 3.59727447200708E+00 4.00051079885480E+00
1.36355590296416E-20 1.08185567741290E+01 4.30719475641159E+00
7.21573026976491E+00 3.59727447200708E+00 4.00051079885480E+00
7.21573026976491E+00 1.08185567741290E+01 4.30719475641159E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17263127341298E+00 -1.97088389904786E-01 -1.00649802402518E-01
2.17263127341298E+00 -1.97088389904786E-01 -1.00649802402518E-01
-2.17105396370910E+00 7.36726685526814E+00 -1.08374279781922E-01
2.17105396370909E+00 7.36726685526814E+00 -1.08374279781922E-01
5.04309899635192E+00 -1.97088389904786E-01 -1.00649802402518E-01
9.38836154317788E+00 -1.97088389904786E-01 -1.00649802402518E-01
5.04467630605581E+00 7.36726685526814E+00 -1.08374279781922E-01
9.38678423347400E+00 7.36726685526814E+00 -1.08374279781922E-01
Cartesian forces (hart/bohr); max,rms= 7.78117E-04 2.77225E-04 (free atoms)
-7.33827371993472E-23 7.10312732445755E-04 8.30248175950116E-05
-7.33827371993472E-23 -1.52892593792400E-04 -9.55599850642307E-05
-7.33827371993472E-23 7.10312732445755E-04 8.30248175950116E-05
-7.33827371993472E-23 -1.52892593792400E-04 -9.55599850642308E-05
-7.33827371993472E-23 3.42796127698780E-04 4.50100337902259E-04
-7.33827371993472E-23 2.17819405718774E-04 2.18550037024444E-04
-7.33827371993472E-23 3.42796127698780E-04 4.50100337902259E-04
-7.33827371993472E-23 2.17819405718774E-04 2.18550037024444E-04
-7.33827371993472E-23 2.82494741353864E-05 -6.45232051396366E-04
-7.33827371993472E-23 5.59778913909246E-04 1.04874344055763E-04
-7.33827371993472E-23 2.82494741353864E-05 -6.45232051396366E-04
-7.33827371993472E-23 5.59778913909246E-04 1.04874344055763E-04
-7.33827371993472E-23 4.29687506892648E-04 7.78117054788227E-04
-7.33827371993472E-23 2.91156546925249E-04 3.34610071093420E-04
-7.33827371993472E-23 4.29687506892648E-04 7.78117054788227E-04
-7.33827371993472E-23 2.91156546925249E-04 3.34610071093420E-04
-7.33827371993472E-23 -1.37650099548951E-02 -5.86230490125050E-04
-7.33827371993472E-23 1.07996082167800E-02 -4.99483045489723E-04
-7.33827371993472E-23 -1.37650099548951E-02 -5.86230490125050E-04
-7.33827371993472E-23 1.07996082167800E-02 -4.99483045489723E-04
-1.32407187029828E-05 1.35900379965090E-04 -4.87237037098618E-05
1.32407187029828E-05 1.35900379965090E-04 -4.87237037098618E-05
-1.65020991428381E-05 1.33346432125759E-04 -2.26618414820155E-05
1.65020991428381E-05 1.33346432125759E-04 -2.26618414820155E-05
-1.32407187029828E-05 1.35900379965090E-04 -4.87237037098618E-05
1.32407187029828E-05 1.35900379965090E-04 -4.87237037098618E-05
-1.65020991428381E-05 1.33346432125759E-04 -2.26618414820155E-05
1.65020991428381E-05 1.33346432125759E-04 -2.26618414820155E-05
At the end of Broyden step 27, total energy= -9.30734041102126E+01 Ha.
BROYDEN STEP NUMBER 28
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073409897850 -9.307E+01 1.811E-08 5.146E-02 2.967E-04
8.201E-04
ETOT 2 -93.073413828641 -3.931E-06 9.046E-10 1.837E-03 1.446E-04
7.887E-04
ETOT 3 -93.073413920612 -9.197E-08 4.241E-10 5.055E-05 8.280E-06
7.952E-04
ETOT 4 -93.073413923190 -2.578E-09 8.113E-11 3.601E-06 3.198E-06
7.946E-04
ETOT 5 -93.073413923785 -5.953E-10 3.690E-11 1.565E-07 1.010E-06
7.951E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.010E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.56504693E-05 sigma(3 2)= -4.26394988E-06
sigma(2 2)= 4.40438026E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.00559122E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-2.30260076391777E-20 2.23138827904858E+00 1.06963004273937E+01
-2.30260076391777E-20 6.32600862837992E+00 1.21061534194566E+01
7.21573026976491E+00 2.23138827904858E+00 1.06963004273937E+01
7.21573026976491E+00 6.32600862837992E+00 1.21061534194566E+01
3.60786513488245E+00 1.29988555579891E-01 9.29503903271806E+00
3.60786513488245E+00 6.97985274838858E+00 9.46827311928874E+00
1.08235954046474E+01 1.29988555579891E-01 9.29503903271806E+00
1.08235954046474E+01 6.97985274838858E+00 9.46827311928874E+00
3.60786513488245E+00 3.71485548133555E+00 6.50078582775490E+00
3.60786513488245E+00 1.07189079722387E+01 6.96668542588615E+00
1.08235954046474E+01 3.71485548133555E+00 6.50078582775490E+00
1.08235954046474E+01 1.07189079722387E+01 6.96668542588615E+00
-2.30260076391777E-20 3.59755908491549E+00 3.99958503382048E+00
-2.30260076391777E-20 1.08184364258470E+01 4.30934452223070E+00
7.21573026976491E+00 3.59755908491549E+00 3.99958503382048E+00
7.21573026976491E+00 1.08184364258470E+01 4.30934452223070E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17244623107277E+00 -1.97591595465671E-01 -1.01047636448109E-01
2.17244623107277E+00 -1.97591595465671E-01 -1.01047636448109E-01
-2.17095237015906E+00 7.36851722118955E+00 -1.08718899902879E-01
2.17095237015906E+00 7.36851722118955E+00 -1.08718899902879E-01
5.04328403869214E+00 -1.97591595465671E-01 -1.01047636448109E-01
9.38817650083769E+00 -1.97591595465671E-01 -1.01047636448109E-01
5.04477789960584E+00 7.36851722118955E+00 -1.08718899902879E-01
9.38668263992397E+00 7.36851722118955E+00 -1.08718899902879E-01
Cartesian forces (hart/bohr); max,rms= 7.95143E-04 2.52691E-04 (free atoms)
1.99557322778418E-23 4.41205740593458E-04 8.62814407556694E-05
1.99557322778418E-23 2.33741691554139E-05 2.61232031753925E-04
1.99557322778418E-23 4.41205740593458E-04 8.62814407556694E-05
1.99557322778418E-23 2.33741691554139E-05 2.61232031753925E-04
1.99557322778418E-23 5.13185793694221E-04 3.93415695944047E-04
1.99557322778418E-23 8.56187769651629E-05 -5.72211694013173E-05
1.99557322778418E-23 5.13185793694221E-04 3.93415695944047E-04
1.99557322778418E-23 8.56187769651629E-05 -5.72211694013173E-05
1.99557322778418E-23 2.23035156092594E-05 -4.90255327022359E-04
1.99557322778418E-23 5.52224279570309E-04 -8.54519684849938E-05
1.99557322778418E-23 2.23035156092594E-05 -4.90255327022359E-04
1.99557322778418E-23 5.52224279570309E-04 -8.54519684849938E-05
1.99557322778418E-23 4.12404919250903E-04 7.95143243743579E-04
1.99557322778418E-23 3.47430539427985E-04 2.14383756799593E-04
1.99557322778418E-23 4.12404919250903E-04 7.95143243743579E-04
1.99557322778418E-23 3.47430539427985E-04 2.14383756799593E-04
1.99557322778418E-23 -1.38722395942420E-02 -5.70185330987717E-04
1.99557322778418E-23 1.09237931886812E-02 -5.27916173794565E-04
1.99557322778418E-23 -1.38722395942420E-02 -5.70185330987717E-04
1.99557322778418E-23 1.09237931886812E-02 -5.27916173794565E-04
-6.86423232501988E-06 1.37474831289110E-04 -2.03748020204429E-05
6.86423232501988E-06 1.37474831289110E-04 -2.03748020204429E-05
-9.81004504201505E-07 1.37874504357937E-04 1.06617023675124E-05
9.81004504201505E-07 1.37874504357937E-04 1.06617023675123E-05
-6.86423232501988E-06 1.37474831289110E-04 -2.03748020204429E-05
6.86423232501988E-06 1.37474831289110E-04 -2.03748020204429E-05
-9.81004504201505E-07 1.37874504357936E-04 1.06617023675124E-05
9.81004504201505E-07 1.37874504357937E-04 1.06617023675124E-05
At the end of Broyden step 28, total energy= -9.30734139237850E+01 Ha.
BROYDEN STEP NUMBER 29
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073419646113 -9.307E+01 1.282E-08 3.097E-02 2.697E-04
6.125E-04
ETOT 2 -93.073422168148 -2.522E-06 6.361E-10 1.051E-03 1.301E-04
5.983E-04
ETOT 3 -93.073422223997 -5.585E-08 2.719E-10 2.875E-05 1.029E-05
6.013E-04
ETOT 4 -93.073422225480 -1.483E-09 2.797E-11 2.562E-06 2.869E-06
6.010E-04
ETOT 5 -93.073422225908 -4.277E-10 1.420E-11 1.867E-07 8.873E-07
6.011E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 8.873E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.60898382E-05 sigma(3 2)= -4.13010624E-06
sigma(2 2)= 4.39510331E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.07062073E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.31744292762697E-20 2.23428248590847E+00 1.06942801966751E+01
1.31744292762697E-20 6.32629059179550E+00 1.21025180536561E+01
7.21573026976491E+00 2.23428248590847E+00 1.06942801966751E+01
7.21573026976491E+00 6.32629059179550E+00 1.21025180536561E+01
3.60786513488245E+00 1.31798307363174E-01 9.29651081275246E+00
3.60786513488245E+00 6.98214377692517E+00 9.46821938133806E+00
1.08235954046474E+01 1.31798307363174E-01 9.29651081275246E+00
1.08235954046474E+01 6.98214377692517E+00 9.46821938133806E+00
3.60786513488245E+00 3.71642008101778E+00 6.49908818609053E+00
3.60786513488245E+00 1.07214082139149E+01 6.96828646796588E+00
1.08235954046474E+01 3.71642008101778E+00 6.49908818609053E+00
1.08235954046474E+01 1.07214082139149E+01 6.96828646796588E+00
1.31744292762697E-20 3.59836575230541E+00 4.00009608071221E+00
1.31744292762697E-20 1.08188922554505E+01 4.31112732366439E+00
7.21573026976491E+00 3.59836575230541E+00 4.00009608071221E+00
7.21573026976491E+00 1.08188922554505E+01 4.31112732366439E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17233516596946E+00 -1.97800298503060E-01 -1.01337794473267E-01
2.17233516596946E+00 -1.97800298503060E-01 -1.01337794473267E-01
-2.17089321272090E+00 7.36967898406489E+00 -1.08922552969152E-01
2.17089321272090E+00 7.36967898406489E+00 -1.08922552969152E-01
5.04339510379545E+00 -1.97800298503060E-01 -1.01337794473267E-01
9.38806543573437E+00 -1.97800298503060E-01 -1.01337794473267E-01
5.04483705704401E+00 7.36967898406489E+00 -1.08922552969152E-01
9.38662348248581E+00 7.36967898406489E+00 -1.08922552969152E-01
Cartesian forces (hart/bohr); max,rms= 6.01144E-04 2.23887E-04 (free atoms)
-1.53619256616991E-23 2.36810282790686E-04 8.67550538875600E-05
-1.53619256616991E-23 1.99037135900507E-04 4.96729175960277E-04
-1.53619256616991E-23 2.36810282790686E-04 8.67550538875600E-05
-1.53619256616991E-23 1.99037135900507E-04 4.96729175960277E-04
-1.53619256616991E-23 6.01143995775915E-04 3.03630286380488E-04
-1.53619256616991E-23 -1.00836034395164E-05 -2.71998353910482E-04
-1.53619256616991E-23 6.01143995775915E-04 3.03630286380488E-04
-1.53619256616991E-23 -1.00836034395164E-05 -2.71998353910482E-04
-1.53619256616991E-23 5.64620063536058E-05 -1.79479954436730E-04
-1.53619256616991E-23 5.16758951549714E-04 -1.43545201493360E-04
-1.53619256616991E-23 5.64620063536058E-05 -1.79479954436730E-04
-1.53619256616991E-23 5.16758951549714E-04 -1.43545201493360E-04
-1.53619256616991E-23 2.89087363631309E-04 5.61701804971514E-04
-1.53619256616991E-23 3.46956458500889E-04 7.28872648699911E-05
-1.53619256616991E-23 2.89087363631309E-04 5.61701804971514E-04
-1.53619256616991E-23 3.46956458500889E-04 7.28872648699911E-05
-1.53619256616991E-23 -1.38363512230089E-02 -5.02842955261213E-04
-1.53619256616991E-23 1.10491055914471E-02 -5.05884268601806E-04
-1.53619256616991E-23 -1.38363512230089E-02 -5.02842955261213E-04
-1.53619256616991E-23 1.10491055914471E-02 -5.05884268601806E-04
4.28761333630510E-08 1.41281168915530E-04 3.13140120108655E-06
-4.28761333630511E-08 1.41281168915530E-04 3.13140120108655E-06
1.05637375303924E-05 1.34255351333789E-04 3.78921726157941E-05
-1.05637375303924E-05 1.34255351333789E-04 3.78921726157941E-05
4.28761333630510E-08 1.41281168915530E-04 3.13140120108655E-06
-4.28761333630511E-08 1.41281168915530E-04 3.13140120108655E-06
1.05637375303924E-05 1.34255351333789E-04 3.78921726157941E-05
-1.05637375303924E-05 1.34255351333789E-04 3.78921726157941E-05
At the end of Broyden step 29, total energy= -9.30734222259079E+01 Ha.
BROYDEN STEP NUMBER 30
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073430005043 -9.307E+01 1.112E-08 2.859E-02 4.226E-04
6.025E-04
ETOT 2 -93.073432380140 -2.375E-06 1.308E-09 1.074E-03 1.541E-04
6.026E-04
ETOT 3 -93.073432440463 -6.032E-08 4.615E-10 4.421E-05 1.485E-05
6.072E-04
ETOT 4 -93.073432442531 -2.068E-09 1.088E-10 5.480E-06 3.854E-06
6.080E-04
ETOT 5 -93.073432443330 -7.990E-10 5.243E-11 5.048E-07 1.833E-06
6.085E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.833E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.66320730E-05 sigma(3 2)= -3.98834010E-06
sigma(2 2)= 4.39686022E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.01805351E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
3.28869406551266E-21 2.23730627343794E+00 1.06932956208098E+01
3.28869406551265E-21 6.32668928858313E+00 1.21000231705099E+01
7.21573026976491E+00 2.23730627343794E+00 1.06932956208098E+01
7.21573026976491E+00 6.32668928858313E+00 1.21000231705099E+01
3.60786513488245E+00 1.34946490612658E-01 9.29900637949483E+00
3.60786513488245E+00 6.98522472615780E+00 9.46751846783775E+00
1.08235954046474E+01 1.34946490612658E-01 9.29900637949483E+00
1.08235954046474E+01 6.98522472615780E+00 9.46751846783775E+00
3.60786513488245E+00 3.71826215358419E+00 6.49680547864899E+00
3.60786513488245E+00 1.07257504771718E+01 6.96925787275843E+00
1.08235954046474E+01 3.71826215358419E+00 6.49680547864899E+00
1.08235954046474E+01 1.07257504771718E+01 6.96925787275843E+00
3.28869406551266E-21 3.59962828345216E+00 4.00137893401358E+00
3.28869406551266E-21 1.08200882763495E+01 4.31273792796523E+00
7.21573026976491E+00 3.59962828345216E+00 4.00137893401358E+00
7.21573026976491E+00 1.08200882763495E+01 4.31273792796523E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17236337596818E+00 -1.97611223836708E-01 -1.01491985359720E-01
2.17236337596818E+00 -1.97611223836708E-01 -1.01491985359720E-01
-2.17096259166125E+00 7.37116222825407E+00 -1.08907851902976E-01
2.17096259166125E+00 7.37116222825407E+00 -1.08907851902976E-01
5.04336689379672E+00 -1.97611223836708E-01 -1.01491985359720E-01
9.38809364573309E+00 -1.97611223836708E-01 -1.01491985359720E-01
5.04476767810365E+00 7.37116222825407E+00 -1.08907851902976E-01
9.38669286142616E+00 7.37116222825407E+00 -1.08907851902976E-01
Cartesian forces (hart/bohr); max,rms= 6.08513E-04 2.12501E-04 (free atoms)
2.89926804699836E-22 1.21139613813538E-04 9.30508131568922E-05
2.89926804699836E-22 4.23126294696719E-04 6.08513438550231E-04
2.89926804699836E-22 1.21139613813538E-04 9.30508131568922E-05
2.89926804699836E-22 4.23126294696719E-04 6.08513438550231E-04
2.89926804699836E-22 5.89081330599957E-04 1.23013693551115E-04
2.89926804699836E-22 -1.24448338715436E-04 -4.08572295746650E-04
2.89926804699836E-22 5.89081330599957E-04 1.23013693551115E-04
2.89926804699836E-22 -1.24448338715436E-04 -4.08572295746650E-04
2.89926804699836E-22 1.28903794082597E-04 2.92243391482113E-04
2.89926804699836E-22 4.26218612146995E-04 -9.09461340050048E-05
2.89926804699836E-22 1.28903794082597E-04 2.92243391482113E-04
2.89926804699836E-22 4.26218612146995E-04 -9.09461340050049E-05
2.89926804699836E-22 7.40214133135069E-05 1.69633476687846E-04
2.89926804699836E-22 3.01403292779543E-04 -8.91931469778592E-05
2.89926804699836E-22 7.40214133135069E-05 1.69633476687846E-04
2.89926804699836E-22 3.01403292779543E-04 -8.91931469778592E-05
2.89926804699836E-22 -1.36917646089131E-02 -4.18367414212739E-04
2.89926804699836E-22 1.12126357267017E-02 -4.44533047042093E-04
2.89926804699836E-22 -1.36917646089131E-02 -4.18367414212740E-04
2.89926804699836E-22 1.12126357267017E-02 -4.44533047042094E-04
1.39216051733418E-05 1.45504449445425E-04 2.16655914042798E-05
-1.39216051733418E-05 1.45504449445425E-04 2.16655914042798E-05
2.63648155042689E-05 1.24336985301561E-04 6.09130208737953E-05
-2.63648155042689E-05 1.24336985301561E-04 6.09130208737953E-05
1.39216051733418E-05 1.45504449445425E-04 2.16655914042798E-05
-1.39216051733418E-05 1.45504449445425E-04 2.16655914042798E-05
2.63648155042689E-05 1.24336985301561E-04 6.09130208737953E-05
-2.63648155042689E-05 1.24336985301561E-04 6.09130208737953E-05
At the end of Broyden step 30, total energy= -9.30734324433304E+01 Ha.
BROYDEN STEP NUMBER 31
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073440565484 -9.307E+01 1.011E-08 2.509E-02 3.880E-04
6.802E-04
ETOT 2 -93.073442435315 -1.870E-06 2.606E-09 9.778E-04 1.406E-04
7.126E-04
ETOT 3 -93.073442494892 -5.958E-08 7.508E-10 5.063E-05 1.640E-05
7.178E-04
ETOT 4 -93.073442497497 -2.605E-09 2.761E-10 5.434E-06 4.540E-06
7.190E-04
ETOT 5 -93.073442498373 -8.756E-10 1.057E-10 4.316E-07 2.349E-06
7.197E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 2.349E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.70451504E-05 sigma(3 2)= -3.90912873E-06
sigma(2 2)= 4.40382618E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.82608046E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.79655560741361E-20 2.23964052744025E+00 1.06940520231048E+01
1.79655560741361E-20 6.32733998580240E+00 1.20998112363147E+01
7.21573026976491E+00 2.23964052744025E+00 1.06940520231048E+01
7.21573026976491E+00 6.32733998580240E+00 1.20998112363147E+01
3.60786513488245E+00 1.39059053263738E-01 9.30217388608382E+00
3.60786513488245E+00 6.98861185851821E+00 9.46604221382777E+00
1.08235954046474E+01 1.39059053263738E-01 9.30217388608382E+00
1.08235954046474E+01 6.98861185851821E+00 9.46604221382777E+00
3.60786513488245E+00 3.72012425103015E+00 6.49487326426539E+00
3.60786513488245E+00 1.07314775982376E+01 6.96929811744631E+00
1.08235954046474E+01 3.72012425103015E+00 6.49487326426539E+00
1.08235954046474E+01 1.07314775982376E+01 6.96929811744631E+00
1.79655560741361E-20 3.60086334436238E+00 4.00270990415494E+00
1.79655560741361E-20 1.08218825744696E+01 4.31352628139406E+00
7.21573026976491E+00 3.60086334436238E+00 4.00270990415494E+00
7.21573026976491E+00 1.08218825744696E+01 4.31352628139406E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17257325218383E+00 -1.96883536613356E-01 -1.01400923056025E-01
2.17257325218384E+00 -1.96883536613356E-01 -1.01400923056025E-01
-2.17119168632653E+00 7.37268402874155E+00 -1.08572916841234E-01
2.17119168632653E+00 7.37268402874155E+00 -1.08572916841234E-01
5.04315701758107E+00 -1.96883536613356E-01 -1.01400923056025E-01
9.38830352194873E+00 -1.96883536613356E-01 -1.01400923056025E-01
5.04453858343838E+00 7.37268402874155E+00 -1.08572916841234E-01
9.38692195609144E+00 7.37268402874155E+00 -1.08572916841234E-01
Cartesian forces (hart/bohr); max,rms= 7.19692E-04 2.33665E-04 (free atoms)
-3.09011043118024E-22 1.72729243523247E-04 1.12024761848423E-04
-3.09011043118024E-22 6.34374755333139E-04 5.13402836818138E-04
-3.09011043118024E-22 1.72729243523247E-04 1.12024761848423E-04
-3.09011043118024E-22 6.34374755333139E-04 5.13402836818138E-04
-3.09011043118024E-22 4.44289666347659E-04 -1.11625580640636E-04
-3.09011043118024E-22 -2.14531140821751E-04 -3.62866544894278E-04
-3.09011043118024E-22 4.44289666347659E-04 -1.11625580640636E-04
-3.09011043118024E-22 -2.14531140821751E-04 -3.62866544894278E-04
-3.09011043118024E-22 2.05271324214404E-04 7.19691586945286E-04
-3.09011043118024E-22 2.83465525645518E-04 5.46505552824724E-05
-3.09011043118024E-22 2.05271324214404E-04 7.19691586945286E-04
-3.09011043118024E-22 2.83465525645518E-04 5.46505552824724E-05
-3.09011043118024E-22 -1.47946830953937E-04 -1.86031633406717E-04
-3.09011043118024E-22 2.15248388967081E-04 -1.98099675458786E-04
-3.09011043118024E-22 -1.47946830953937E-04 -1.86031633406717E-04
-3.09011043118024E-22 2.15248388967081E-04 -1.98099675458786E-04
-3.09011043118024E-22 -1.34877795104472E-02 -3.68499278619467E-04
-3.09011043118024E-22 1.13783262656615E-02 -3.58628063610714E-04
-3.09011043118024E-22 -1.34877795104472E-02 -3.68499278619467E-04
-3.09011043118024E-22 1.13783262656615E-02 -3.58628063610714E-04
3.17248012118038E-05 1.47371196374279E-04 2.50385324522520E-05
-3.17248012118038E-05 1.47371196374279E-04 2.50385324522520E-05
4.23108019382370E-05 1.10904959890902E-04 6.79519854158871E-05
-4.23108019382370E-05 1.10904959890902E-04 6.79519854158871E-05
3.17248012118038E-05 1.47371196374279E-04 2.50385324522520E-05
-3.17248012118038E-05 1.47371196374279E-04 2.50385324522520E-05
4.23108019382370E-05 1.10904959890902E-04 6.79519854158871E-05
-4.23108019382370E-05 1.10904959890902E-04 6.79519854158871E-05
At the end of Broyden step 31, total energy= -9.30734424983729E+01 Ha.
BROYDEN STEP NUMBER 32
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073449454705 -9.307E+01 9.457E-09 2.521E-02 2.513E-04
8.677E-04
ETOT 2 -93.073450969439 -1.515E-06 3.120E-09 8.049E-04 1.013E-04
8.864E-04
ETOT 3 -93.073451016904 -4.746E-08 6.928E-10 3.668E-05 1.574E-05
8.879E-04
ETOT 4 -93.073451018753 -1.849E-09 4.038E-10 5.102E-06 3.233E-06
8.886E-04
ETOT 5 -93.073451019502 -7.492E-10 1.228E-10 4.533E-07 1.943E-06
8.889E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.943E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.71677852E-05 sigma(3 2)= -3.90583406E-06
sigma(2 2)= 4.40663157E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.58874465E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-2.30349493459313E-20 2.24122783241837E+00 1.06960067113890E+01
-2.30349493459313E-20 6.32847798540887E+00 1.21015013371273E+01
7.21573026976491E+00 2.24122783241837E+00 1.06960067113890E+01
7.21573026976491E+00 6.32847798540887E+00 1.21015013371273E+01
3.60786513488245E+00 1.43129222262728E-01 9.30502357748102E+00
3.60786513488245E+00 6.99139201753098E+00 9.46423968051380E+00
1.08235954046474E+01 1.43129222262728E-01 9.30502357748102E+00
1.08235954046474E+01 6.99139201753098E+00 9.46423968051380E+00
3.60786513488245E+00 3.72175220969921E+00 6.49419712409917E+00
3.60786513488245E+00 1.07371021681451E+01 6.96885368422310E+00
1.08235954046474E+01 3.72175220969921E+00 6.49419712409917E+00
1.08235954046474E+01 1.07371021681451E+01 6.96885368422310E+00
-2.30349493459314E-20 3.60160685377091E+00 4.00346118415472E+00
-2.30349493459313E-20 1.08237844260497E+01 4.31342945601592E+00
7.21573026976491E+00 3.60160685377091E+00 4.00346118415472E+00
7.21573026976491E+00 1.08237844260497E+01 4.31342945601592E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17284603128066E+00 -1.95806092619677E-01 -1.01148389053435E-01
2.17284603128066E+00 -1.95806092619677E-01 -1.01148389053435E-01
-2.17146186852173E+00 7.37396274527839E+00 -1.08046709826746E-01
2.17146186852173E+00 7.37396274527839E+00 -1.08046709826746E-01
5.04288423848425E+00 -1.95806092619677E-01 -1.01148389053435E-01
9.38857630104557E+00 -1.95806092619677E-01 -1.01148389053435E-01
5.04426840124317E+00 7.37396274527839E+00 -1.08046709826746E-01
9.38719213828664E+00 7.37396274527839E+00 -1.08046709826746E-01
Cartesian forces (hart/bohr); max,rms= 8.88878E-04 2.50124E-04 (free atoms)
1.68981182278690E-22 3.34581676915065E-04 1.42356673552428E-04
1.68981182278690E-22 7.69236021788980E-04 2.79246310185149E-04
1.68981182278690E-22 3.34581676915065E-04 1.42356673552428E-04
1.68981182278690E-22 7.69236021788980E-04 2.79246310185149E-04
1.68981182278690E-22 2.33872890740316E-04 -3.00022083306705E-04
1.68981182278690E-22 -2.19364559122767E-04 -1.52905604663094E-04
1.68981182278690E-22 2.33872890740316E-04 -3.00022083306705E-04
1.68981182278690E-22 -2.19364559122767E-04 -1.52905604663094E-04
1.68981182278690E-22 2.38370564310406E-04 8.88877772536858E-04
1.68981182278690E-22 1.24139090401584E-04 1.98754732281861E-04
1.68981182278690E-22 2.38370564310406E-04 8.88877772536858E-04
1.68981182278690E-22 1.24139090401584E-04 1.98754732281861E-04
1.68981182278690E-22 -2.82407578090015E-04 -3.41810831749227E-04
1.68981182278690E-22 1.10681452156704E-04 -2.13560106250296E-04
1.68981182278690E-22 -2.82407578090015E-04 -3.41810831749227E-04
1.68981182278690E-22 1.10681452156704E-04 -2.13560106250296E-04
1.68981182278690E-22 -1.33054728734532E-02 -3.72100217842768E-04
1.68981182278690E-22 1.15065121923925E-02 -2.67427877123766E-04
1.68981182278690E-22 -1.33054728734532E-02 -3.72100217842768E-04
1.68981182278690E-22 1.15065121923925E-02 -2.67427877123766E-04
4.42663270423334E-05 1.46008912146426E-04 1.28430822162566E-05
-4.42663270423334E-05 1.46008912146426E-04 1.28430822162566E-05
4.99457381148638E-05 9.89166488337663E-05 5.64525339735241E-05
-4.99457381148638E-05 9.89166488337663E-05 5.64525339735241E-05
4.42663270423334E-05 1.46008912146426E-04 1.28430822162566E-05
-4.42663270423334E-05 1.46008912146426E-04 1.28430822162566E-05
4.99457381148638E-05 9.89166488337663E-05 5.64525339735241E-05
-4.99457381148638E-05 9.89166488337663E-05 5.64525339735241E-05
At the end of Broyden step 32, total energy= -9.30734510195018E+01 Ha.
BROYDEN STEP NUMBER 33
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073458125058 -9.307E+01 7.838E-09 2.123E-02 2.844E-04
8.304E-04
ETOT 2 -93.073459459176 -1.334E-06 2.633E-09 6.729E-04 9.120E-05
8.357E-04
ETOT 3 -93.073459499606 -4.043E-08 5.168E-10 2.932E-05 1.672E-05
8.390E-04
ETOT 4 -93.073459501068 -1.463E-09 3.681E-10 4.292E-06 2.728E-06
8.392E-04
ETOT 5 -93.073459501730 -6.621E-10 1.001E-10 4.192E-07 1.632E-06
8.397E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.632E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.70579212E-05 sigma(3 2)= -3.92409037E-06
sigma(2 2)= 4.40029870E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.38605937E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
2.66516184891047E-20 2.24315111311331E+00 1.06982695232750E+01
2.66516184891047E-20 6.33055982149745E+00 1.21038374608694E+01
7.21573026976491E+00 2.24315111311331E+00 1.06982695232750E+01
7.21573026976491E+00 6.33055982149745E+00 1.21038374608694E+01
3.60786513488245E+00 1.47224500310806E-01 9.30736785353942E+00
3.60786513488245E+00 6.99366644992717E+00 9.46240613146518E+00
1.08235954046474E+01 1.47224500310806E-01 9.30736785353942E+00
1.08235954046474E+01 6.99366644992717E+00 9.46240613146518E+00
3.60786513488245E+00 3.72348794326711E+00 6.49479724827975E+00
3.60786513488245E+00 1.07425441903912E+01 6.96868771541575E+00
1.08235954046474E+01 3.72348794326711E+00 6.49479724827975E+00
1.08235954046474E+01 1.07425441903912E+01 6.96868771541575E+00
2.66516184891047E-20 3.60190655207304E+00 4.00370160502635E+00
2.66516184891047E-20 1.08257257018270E+01 4.31300573847024E+00
7.21573026976491E+00 3.60190655207304E+00 4.00370160502635E+00
7.21573026976491E+00 1.08257257018270E+01 4.31300573847024E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17306071360361E+00 -1.94493805837038E-01 -1.00886211466808E-01
2.17306071360361E+00 -1.94493805837038E-01 -1.00886211466808E-01
-2.17166539811352E+00 7.37523347819347E+00 -1.07465162619824E-01
2.17166539811352E+00 7.37523347819347E+00 -1.07465162619824E-01
5.04266955616130E+00 -1.94493805837038E-01 -1.00886211466808E-01
9.38879098336852E+00 -1.94493805837038E-01 -1.00886211466808E-01
5.04406487165138E+00 7.37523347819347E+00 -1.07465162619824E-01
9.38739566787842E+00 7.37523347819347E+00 -1.07465162619824E-01
Cartesian forces (hart/bohr); max,rms= 8.39670E-04 2.48130E-04 (free atoms)
3.49779230450995E-22 4.99202280578381E-04 1.81148955783679E-04
3.49779230450995E-22 8.39669852392471E-04 2.04752648060869E-05
3.49779230450995E-22 4.99202280578381E-04 1.81148955783679E-04
3.49779230450995E-22 8.39669852392471E-04 2.04752648060869E-05
3.49779230450995E-22 2.61849474934801E-05 -4.00313132930560E-04
3.49779230450995E-22 -1.17998185198287E-04 1.39712025374259E-04
3.49779230450995E-22 2.61849474934801E-05 -4.00313132930560E-04
3.49779230450995E-22 -1.17998185198287E-04 1.39712025374259E-04
3.49779230450995E-22 2.14156663034703E-04 7.82910820326425E-04
3.49779230450995E-22 -4.40859299626038E-05 2.73406492693186E-04
3.49779230450995E-22 2.14156663034703E-04 7.82910820326425E-04
3.49779230450995E-22 -4.40859299626038E-05 2.73406492693186E-04
3.49779230450995E-22 -3.22623711278631E-04 -3.18141885933037E-04
3.49779230450995E-22 -7.84191798369167E-06 -1.63249104619826E-04
3.49779230450995E-22 -3.22623711278631E-04 -3.18141885933037E-04
3.49779230450995E-22 -7.84191798369167E-06 -1.63249104619826E-04
3.49779230450995E-22 -1.31609508990282E-02 -4.05022412306802E-04
3.49779230450995E-22 1.16113263003746E-02 -1.62192998792506E-04
3.49779230450995E-22 -1.31609508990282E-02 -4.05022412306802E-04
3.49779230450995E-22 1.16113263003746E-02 -1.62192998792506E-04
4.62460543773877E-05 1.42288750439010E-04 -7.45600816928497E-06
-4.62460543773877E-05 1.42288750439010E-04 -7.45600816928497E-06
4.52737187105721E-05 8.91915493498585E-05 3.30889959688325E-05
-4.52737187105721E-05 8.91915493498585E-05 3.30889959688325E-05
4.62460543773877E-05 1.42288750439010E-04 -7.45600816928497E-06
-4.62460543773878E-05 1.42288750439010E-04 -7.45600816928497E-06
4.52737187105721E-05 8.91915493498585E-05 3.30889959688325E-05
-4.52737187105721E-05 8.91915493498585E-05 3.30889959688325E-05
At the end of Broyden step 33, total energy= -9.30734595017304E+01 Ha.
BROYDEN STEP NUMBER 34
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073468438899 -9.307E+01 1.108E-08 2.473E-02 3.604E-04
8.533E-04
ETOT 2 -93.073470225866 -1.787E-06 2.916E-09 8.771E-04 1.303E-04
8.676E-04
ETOT 3 -93.073470281146 -5.528E-08 4.782E-10 3.926E-05 2.151E-05
8.705E-04
ETOT 4 -93.073470283201 -2.055E-09 3.908E-10 5.325E-06 4.054E-06
8.709E-04
ETOT 5 -93.073470284063 -8.623E-10 8.278E-11 5.300E-07 1.869E-06
8.710E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.869E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.67817623E-05 sigma(3 2)= -3.89346892E-06
sigma(2 2)= 4.38222970E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.24774023E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-3.34978408083170E-21 2.24696370007446E+00 1.07004875330443E+01
-3.34978408083170E-21 6.33460768587766E+00 1.21060494811750E+01
7.21573026976491E+00 2.24696370007446E+00 1.07004875330443E+01
7.21573026976491E+00 6.33460768587766E+00 1.21060494811750E+01
3.60786513488245E+00 1.52384910424790E-01 9.30955646926812E+00
3.60786513488245E+00 6.99619331196867E+00 9.46046225545142E+00
1.08235954046474E+01 1.52384910424790E-01 9.30955646926812E+00
1.08235954046474E+01 6.99619331196867E+00 9.46046225545142E+00
3.60786513488245E+00 3.72605847894723E+00 6.49662991279398E+00
3.60786513488245E+00 1.07489588995137E+01 6.96942803173137E+00
1.08235954046474E+01 3.72605847894723E+00 6.49662991279398E+00
1.08235954046474E+01 1.07489588995137E+01 6.96942803173137E+00
-3.34978408083170E-21 3.60193229793618E+00 4.00369334731095E+00
-3.34978408083170E-21 1.08280633428296E+01 4.31273610600563E+00
7.21573026976491E+00 3.60193229793618E+00 4.00369334731095E+00
7.21573026976491E+00 1.08280633428296E+01 4.31273610600563E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17315187760694E+00 -1.92769703779856E-01 -1.00709062947919E-01
2.17315187760694E+00 -1.92769703779856E-01 -1.00709062947919E-01
-2.17174916431924E+00 7.37705802520804E+00 -1.06832952347582E-01
2.17174916431924E+00 7.37705802520804E+00 -1.06832952347582E-01
5.04257839215797E+00 -1.92769703779856E-01 -1.00709062947919E-01
9.38888214737184E+00 -1.92769703779856E-01 -1.00709062947919E-01
5.04398110544567E+00 7.37705802520804E+00 -1.06832952347582E-01
9.38747943408415E+00 7.37705802520804E+00 -1.06832952347582E-01
Cartesian forces (hart/bohr); max,rms= 8.70962E-04 2.43952E-04 (free atoms)
-3.24018462802915E-22 6.00631574711157E-04 2.31885095430598E-04
-3.24018462802915E-22 8.70961828542259E-04 -2.05240531281581E-04
-3.24018462802915E-22 6.00631574711157E-04 2.31885095430598E-04
-3.24018462802915E-22 8.70961828542259E-04 -2.05240531281581E-04
-3.24018462802915E-22 -1.58119486049328E-04 -4.00590603323456E-04
-3.24018462802915E-22 1.14337382255109E-04 4.81798791839859E-04
-3.24018462802915E-22 -1.58119486049328E-04 -4.00590603323456E-04
-3.24018462802915E-22 1.14337382255109E-04 4.81798791839859E-04
-3.24018462802915E-22 1.27879262592791E-04 4.09417509436092E-04
-3.24018462802915E-22 -2.45873905518530E-04 2.41397758827825E-04
-3.24018462802915E-22 1.27879262592791E-04 4.09417509436092E-04
-3.24018462802915E-22 -2.45873905518530E-04 2.41397758827825E-04
-3.24018462802915E-22 -2.82214135393130E-04 -1.67354538626590E-04
-3.24018462802915E-22 -1.59439089501246E-04 -7.29038238863312E-05
-3.24018462802915E-22 -2.82214135393130E-04 -1.67354538626590E-04
-3.24018462802915E-22 -1.59439089501246E-04 -7.29038238863312E-05
-3.24018462802915E-22 -1.30300038034791E-02 -4.44547143651636E-04
-3.24018462802915E-22 1.17303688133658E-02 -1.04771268711888E-05
-3.24018462802915E-22 -1.30300038034791E-02 -4.44547143651636E-04
-3.24018462802915E-22 1.17303688133658E-02 -1.04771268711888E-05
3.39423839254805E-05 1.36718845366412E-04 -3.21433993940988E-05
-3.39423839254805E-05 1.36718845366412E-04 -3.21433993940988E-05
2.46965572858894E-05 7.90169338706844E-05 4.50705447303218E-07
-2.46965572858894E-05 7.90169338706844E-05 4.50705447303218E-07
3.39423839254805E-05 1.36718845366412E-04 -3.21433993940988E-05
-3.39423839254805E-05 1.36718845366412E-04 -3.21433993940988E-05
2.46965572858894E-05 7.90169338706844E-05 4.50705447303218E-07
-2.46965572858894E-05 7.90169338706844E-05 4.50705447303218E-07
At the end of Broyden step 34, total energy= -9.30734702840630E+01 Ha.
BROYDEN STEP NUMBER 35
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073480701079 -9.307E+01 1.486E-08 2.567E-02 5.511E-04
8.217E-04
ETOT 2 -93.073483134456 -2.433E-06 2.664E-09 1.003E-03 1.895E-04
8.558E-04
ETOT 3 -93.073483205366 -7.091E-08 3.809E-10 4.631E-05 2.644E-05
8.586E-04
ETOT 4 -93.073483207976 -2.610E-09 3.449E-10 7.681E-06 5.888E-06
8.596E-04
ETOT 5 -93.073483209147 -1.171E-09 5.455E-11 6.952E-07 2.170E-06
8.589E-04
ETOT 6 -93.073483209232 -8.462E-11 5.915E-11 1.441E-08 1.133E-06
8.590E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.133E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.64286441E-05 sigma(3 2)= -3.72179224E-06
sigma(2 2)= 4.35612772E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.22942287E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-3.05026165799509E-20 2.25365077910743E+00 1.07019948868173E+01
-3.05026165799509E-20 6.34128088354469E+00 1.21070129647399E+01
7.21573026976491E+00 2.25365077910743E+00 1.07019948868173E+01
7.21573026976491E+00 6.34128088354469E+00 1.21070129647399E+01
3.60786513488245E+00 1.58659975104726E-01 9.31139344805508E+00
3.60786513488245E+00 6.99933933618109E+00 9.45885170324420E+00
1.08235954046474E+01 1.58659975104726E-01 9.31139344805508E+00
1.08235954046474E+01 6.99933933618109E+00 9.45885170324420E+00
3.60786513488245E+00 3.72971058340514E+00 6.49939977384301E+00
3.60786513488245E+00 1.07561190494943E+01 6.97157052032603E+00
1.08235954046474E+01 3.72971058340514E+00 6.49939977384301E+00
1.08235954046474E+01 1.07561190494943E+01 6.97157052032603E+00
-3.05026165799509E-20 3.60176713325273E+00 4.00367169931659E+00
-3.05026165799509E-20 1.08306242949059E+01 4.31311711587296E+00
7.21573026976491E+00 3.60176713325273E+00 4.00367169931659E+00
7.21573026976491E+00 1.08306242949059E+01 4.31311711587296E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17302855506227E+00 -1.90716568196374E-01 -1.00758389735038E-01
2.17302855506227E+00 -1.90716568196374E-01 -1.00758389735038E-01
-2.17163897660978E+00 7.37967902798005E+00 -1.06275963466737E-01
2.17163897660978E+00 7.37967902798005E+00 -1.06275963466737E-01
5.04270171470263E+00 -1.90716568196374E-01 -1.00758389735038E-01
9.38875882482718E+00 -1.90716568196374E-01 -1.00758389735038E-01
5.04409129315513E+00 7.37967902798005E+00 -1.06275963466737E-01
9.38736924637468E+00 7.37967902798005E+00 -1.06275963466737E-01
Cartesian forces (hart/bohr); max,rms= 8.59030E-04 2.66501E-04 (free atoms)
-1.61891062742521E-23 5.53509349362854E-04 2.84732787893826E-04
-1.61891062742521E-23 8.59030169827262E-04 -2.91341471080646E-04
-1.61891062742521E-23 5.53509349362854E-04 2.84732787893826E-04
-1.61891062742521E-23 8.59030169827262E-04 -2.91341471080646E-04
-1.61891062742521E-23 -2.54484970062663E-04 -2.72167845176339E-04
-1.61891062742521E-23 4.50972928126781E-04 7.60463449097461E-04
-1.61891062742521E-23 -2.54484970062663E-04 -2.72167845176339E-04
-1.61891062742521E-23 4.50972928126781E-04 7.60463449097461E-04
-1.61891062742521E-23 -1.71126142457012E-06 -1.64132818658308E-04
-1.61891062742521E-23 -4.55229068603822E-04 6.41438396540630E-05
-1.61891062742521E-23 -1.71126142457012E-06 -1.64132818658308E-04
-1.61891062742521E-23 -4.55229068603822E-04 6.41438396540630E-05
-1.61891062742521E-23 -1.66361457009122E-04 4.23048952553070E-05
-1.61891062742521E-23 -3.27937586966023E-04 2.03713275735509E-05
-1.61891062742521E-23 -1.66361457009122E-04 4.23048952553070E-05
-1.61891062742521E-23 -3.27937586966023E-04 2.03713275735509E-05
-1.61891062742521E-23 -1.29206775574901E-02 -4.63120329871541E-04
-1.61891062742521E-23 1.18716656031200E-02 1.89590786592878E-04
-1.61891062742521E-23 -1.29206775574901E-02 -4.63120329871541E-04
-1.61891062742521E-23 1.18716656031200E-02 1.89590786592878E-04
5.00170108539408E-06 1.29629522854898E-04 -5.25306318840471E-05
-5.00170108539408E-06 1.29629522854898E-04 -5.25306318840471E-05
-1.19492599688179E-05 6.59824027047949E-05 -3.28916787560788E-05
1.19492599688179E-05 6.59824027047949E-05 -3.28916787560788E-05
5.00170108539408E-06 1.29629522854898E-04 -5.25306318840471E-05
-5.00170108539408E-06 1.29629522854898E-04 -5.25306318840471E-05
-1.19492599688179E-05 6.59824027047949E-05 -3.28916787560788E-05
1.19492599688179E-05 6.59824027047949E-05 -3.28916787560788E-05
At the end of Broyden step 35, total energy= -9.30734832092316E+01 Ha.
BROYDEN STEP NUMBER 36
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073493789904 -9.307E+01 2.704E-08 2.007E-02 5.190E-04
8.355E-04
ETOT 2 -93.073496412849 -2.623E-06 1.727E-09 7.547E-04 2.348E-04
8.323E-04
ETOT 3 -93.073496479063 -6.621E-08 4.340E-10 2.796E-05 2.874E-05
8.325E-04
ETOT 4 -93.073496481059 -1.996E-09 1.666E-10 9.258E-06 6.692E-06
8.325E-04
ETOT 5 -93.073496482123 -1.064E-09 2.966E-11 7.514E-07 1.798E-06
8.330E-04
ETOT 6 -93.073496482195 -7.211E-11 2.024E-11 2.432E-08 1.141E-06
8.330E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.141E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.61480472E-05 sigma(3 2)= -3.35764886E-06
sigma(2 2)= 4.33683941E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.31953132E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.50869483091323E-20 2.26250985502813E+00 1.07024637864938E+01
1.50869483091323E-20 6.34994743818757E+00 1.21060852129570E+01
7.21573026976491E+00 2.26250985502813E+00 1.07024637864938E+01
7.21573026976491E+00 6.34994743818757E+00 1.21060852129570E+01
3.60786513488245E+00 1.65092806124704E-01 9.31261741580808E+00
3.60786513488245E+00 7.00322271016888E+00 9.45819360515102E+00
1.08235954046474E+01 1.65092806124704E-01 9.31261741580808E+00
1.08235954046474E+01 7.00322271016888E+00 9.45819360515102E+00
3.60786513488245E+00 3.73393027817806E+00 6.50205869226229E+00
3.60786513488245E+00 1.07627134235622E+01 6.97471809057478E+00
1.08235954046474E+01 3.73393027817806E+00 6.50205869226229E+00
1.08235954046474E+01 1.07627134235622E+01 6.97471809057478E+00
1.50869483091323E-20 3.60154879322295E+00 4.00386843471243E+00
1.50869483091323E-20 1.08327847371325E+01 4.31429251898892E+00
7.21573026976491E+00 3.60154879322295E+00 4.00386843471243E+00
7.21573026976491E+00 1.08327847371325E+01 4.31429251898892E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17271460324218E+00 -1.88674238251052E-01 -1.01083021044709E-01
2.17271460324218E+00 -1.88674238251052E-01 -1.01083021044709E-01
-2.17137164487410E+00 7.38281988104872E+00 -1.05935763850499E-01
2.17137164487410E+00 7.38281988104872E+00 -1.05935763850499E-01
5.04301566652272E+00 -1.88674238251052E-01 -1.01083021044709E-01
9.38844487300708E+00 -1.88674238251052E-01 -1.01083021044709E-01
5.04435862489080E+00 7.38281988104872E+00 -1.05935763850499E-01
9.38710191463900E+00 7.38281988104872E+00 -1.05935763850499E-01
Cartesian forces (hart/bohr); max,rms= 8.33033E-04 3.08086E-04 (free atoms)
-7.22010506099857E-23 3.46121806763314E-04 3.16983356282253E-04
-7.22010506099857E-23 7.97207000395424E-04 -1.77270377721281E-04
-7.22010506099857E-23 3.46121806763314E-04 3.16983356282253E-04
-7.22010506099857E-23 7.97207000395424E-04 -1.77270377721281E-04
-7.22010506099857E-23 -2.17661971801808E-04 -5.11493071141272E-05
-7.22010506099857E-23 7.53700382891561E-04 8.33032742670595E-04
-7.22010506099857E-23 -2.17661971801808E-04 -5.11493071141272E-05
-7.22010506099857E-23 7.53700382891561E-04 8.33032742670595E-04
-7.22010506099857E-23 -1.04292487808882E-04 -6.97968727316739E-04
-7.22010506099857E-23 -6.03267823440269E-04 -2.12002495820797E-04
-7.22010506099857E-23 -1.04292487808882E-04 -6.97968727316739E-04
-7.22010506099857E-23 -6.03267823440269E-04 -2.12002495820797E-04
-7.22010506099857E-23 -1.54035324929528E-05 1.95078497124945E-04
-7.22010506099857E-23 -4.60381988470202E-04 6.89858425886311E-05
-7.22010506099857E-23 -1.54035324929528E-05 1.95078497124945E-04
-7.22010506099857E-23 -4.60381988470202E-04 6.89858425886311E-05
-7.22010506099857E-23 -1.28523465846611E-02 -4.41437177225676E-04
-7.22010506099857E-23 1.20061197406272E-02 3.92759287494669E-04
-7.22010506099857E-23 -1.28523465846611E-02 -4.41437177225676E-04
-7.22010506099857E-23 1.20061197406272E-02 3.92759287494669E-04
-3.13171760739429E-05 1.23006846458038E-04 -5.96062095826630E-05
3.13171760739429E-05 1.23006846458038E-04 -5.96062095826630E-05
-5.14393705609607E-05 5.20958825408231E-05 -5.38996108985740E-05
5.14393705609607E-05 5.20958825408231E-05 -5.38996108985740E-05
-3.13171760739429E-05 1.23006846458038E-04 -5.96062095826630E-05
3.13171760739429E-05 1.23006846458038E-04 -5.96062095826630E-05
-5.14393705609607E-05 5.20958825408231E-05 -5.38996108985740E-05
5.14393705609607E-05 5.20958825408231E-05 -5.38996108985740E-05
At the end of Broyden step 36, total energy= -9.30734964821953E+01 Ha.
BROYDEN STEP NUMBER 37
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073507209079 -9.307E+01 3.214E-08 2.067E-02 2.911E-04
9.891E-04
ETOT 2 -93.073509958150 -2.749E-06 1.348E-09 8.179E-04 2.478E-04
9.838E-04
ETOT 3 -93.073510025094 -6.694E-08 5.842E-10 2.268E-05 2.837E-05
9.851E-04
ETOT 4 -93.073510026800 -1.706E-09 1.220E-10 6.662E-06 6.226E-06
9.849E-04
ETOT 5 -93.073510027650 -8.501E-10 4.372E-11 3.698E-07 1.711E-06
9.854E-04
ETOT 6 -93.073510027717 -6.629E-11 1.472E-11 1.899E-08 1.023E-06
9.856E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.023E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.59945050E-05 sigma(3 2)= -2.80855095E-06
sigma(2 2)= 4.34094527E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.40454671E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-1.91526857945913E-21 2.27216525332689E+00 1.07026651881600E+01
-1.91526857945913E-21 6.35981058601210E+00 1.21041082934060E+01
7.21573026976491E+00 2.27216525332689E+00 1.07026651881600E+01
7.21573026976491E+00 6.35981058601210E+00 1.21041082934060E+01
3.60786513488245E+00 1.71145056534098E-01 9.31347378235671E+00
3.60786513488245E+00 7.00805377050468E+00 9.45865208117642E+00
1.08235954046474E+01 1.71145056534098E-01 9.31347378235671E+00
1.08235954046474E+01 7.00805377050468E+00 9.45865208117642E+00
3.60786513488245E+00 3.73815931362585E+00 6.50378661774766E+00
3.60786513488245E+00 1.07681442158327E+01 6.97787959480473E+00
1.08235954046474E+01 3.73815931362585E+00 6.50378661774766E+00
1.08235954046474E+01 1.07681442158327E+01 6.97787959480473E+00
-1.91526857945911E-21 3.60138317152601E+00 4.00438649331119E+00
-1.91526857945912E-21 1.08342010165396E+01 4.31587373237228E+00
7.21573026976491E+00 3.60138317152601E+00 4.00438649331119E+00
7.21573026976491E+00 1.08342010165396E+01 4.31587373237228E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17236276396160E+00 -1.86666316403430E-01 -1.01573604716680E-01
2.17236276396160E+00 -1.86666316403430E-01 -1.01573604716680E-01
-2.17109848960283E+00 7.38611810515239E+00 -1.05766976969283E-01
2.17109848960284E+00 7.38611810515239E+00 -1.05766976969283E-01
5.04336750580330E+00 -1.86666316403430E-01 -1.01573604716680E-01
9.38809303372651E+00 -1.86666316403430E-01 -1.01573604716680E-01
5.04463178016207E+00 7.38611810515239E+00 -1.05766976969283E-01
9.38682875936775E+00 7.38611810515239E+00 -1.05766976969283E-01
Cartesian forces (hart/bohr); max,rms= 9.85635E-04 3.29363E-04 (free atoms)
-7.61715175502402E-22 7.35202220536345E-05 3.12397687158986E-04
-7.61715175502402E-22 6.79102045121455E-04 6.61630536716854E-05
-7.61715175502402E-22 7.35202220536345E-05 3.12397687158986E-04
-7.61715175502402E-22 6.79102045121455E-04 6.61630536716854E-05
-7.61715175502402E-22 -8.48970133652215E-05 1.80258102100311E-04
-7.61715175502402E-22 8.93000810607248E-04 6.75118697035172E-04
-7.61715175502402E-22 -8.48970133652215E-05 1.80258102100311E-04
-7.61715175502402E-22 8.93000810607248E-04 6.75118697035172E-04
-7.61715175502402E-22 -1.13371265349855E-04 -9.85634664769956E-04
-7.61715175502402E-22 -6.49385018347239E-04 -4.81090737025381E-04
-7.61715175502402E-22 -1.13371265349855E-04 -9.85634664769956E-04
-7.61715175502402E-22 -6.49385018347239E-04 -4.81090737025381E-04
-7.61715175502402E-22 1.24813026302747E-04 2.25490184873536E-04
-7.61715175502402E-22 -5.23830464184536E-04 6.09505493109156E-05
-7.61715175502402E-22 1.24813026302747E-04 2.25490184873536E-04
-7.61715175502402E-22 -5.23830464184536E-04 6.09505493109156E-05
-7.61715175502402E-22 -1.28135228997249E-02 -3.89146831736345E-04
-7.61715175502402E-22 1.21112015949659E-02 5.58856145189512E-04
-7.61715175502402E-22 -1.28135228997249E-02 -3.89146831736345E-04
-7.61715175502402E-22 1.21112015949659E-02 5.58856145189512E-04
-6.14476172121818E-05 1.15521764631954E-04 -5.29250582090824E-05
6.14476172121818E-05 1.15521764631954E-04 -5.29250582090823E-05
-7.87517673840340E-05 3.61627163284295E-05 -5.87560346951354E-05
7.87517673840340E-05 3.61627163284295E-05 -5.87560346951354E-05
-6.14476172121818E-05 1.15521764631954E-04 -5.29250582090823E-05
6.14476172121818E-05 1.15521764631954E-04 -5.29250582090823E-05
-7.87517673840340E-05 3.61627163284296E-05 -5.87560346951354E-05
7.87517673840340E-05 3.61627163284295E-05 -5.87560346951354E-05
At the end of Broyden step 37, total energy= -9.30735100277166E+01 Ha.
BROYDEN STEP NUMBER 38
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073521993408 -9.307E+01 3.931E-08 3.706E-02 3.120E-04
9.989E-04
ETOT 2 -93.073526284900 -4.291E-06 2.501E-09 1.468E-03 2.788E-04
9.803E-04
ETOT 3 -93.073526386237 -1.013E-07 7.404E-10 4.410E-05 3.135E-05
9.773E-04
ETOT 4 -93.073526388955 -2.718E-09 3.256E-10 7.857E-06 6.539E-06
9.768E-04
ETOT 5 -93.073526390255 -1.301E-09 6.526E-11 3.478E-07 2.210E-06
9.767E-04
ETOT 6 -93.073526390329 -7.331E-11 5.790E-11 6.958E-09 1.209E-06
9.767E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.209E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.58982462E-05 sigma(3 2)= -2.01302566E-06
sigma(2 2)= 4.38048059E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.35419221E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-1.79667323951183E-21 2.28329507951470E+00 1.07039718326139E+01
-1.79667323951184E-21 6.37235732870864E+00 1.21022685455333E+01
7.21573026976491E+00 2.28329507951470E+00 1.07039718326139E+01
7.21573026976491E+00 6.37235732870864E+00 1.21022685455333E+01
3.60786513488245E+00 1.78113478599136E-01 9.31470169898220E+00
3.60786513488245E+00 7.01516543811555E+00 9.46001921581107E+00
1.08235954046474E+01 1.78113478599136E-01 9.31470169898220E+00
1.08235954046474E+01 7.01516543811555E+00 9.46001921581107E+00
3.60786513488245E+00 3.74300025753333E+00 6.50453940605605E+00
3.60786513488245E+00 1.07737660414429E+01 6.98055881487609E+00
1.08235954046474E+01 3.74300025753333E+00 6.50453940605605E+00
1.08235954046474E+01 1.07737660414429E+01 6.98055881487609E+00
-1.79667323951182E-21 3.60130180238744E+00 4.00525242805835E+00
-1.79667323951183E-21 1.08351321197611E+01 4.31751991198151E+00
7.21573026976491E+00 3.60130180238744E+00 4.00525242805835E+00
7.21573026976491E+00 1.08351321197611E+01 4.31751991198151E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17210292691911E+00 -1.84059705254933E-01 -1.02140283062759E-01
2.17210292691911E+00 -1.84059705254933E-01 -1.02140283062759E-01
-2.17095457619261E+00 7.39001003309203E+00 -1.05560476428960E-01
2.17095457619261E+00 7.39001003309203E+00 -1.05560476428960E-01
5.04362734284580E+00 -1.84059705254933E-01 -1.02140283062759E-01
9.38783319668402E+00 -1.84059705254933E-01 -1.02140283062759E-01
5.04477569357231E+00 7.39001003309203E+00 -1.05560476428960E-01
9.38668484595751E+00 7.39001003309203E+00 -1.05560476428960E-01
Cartesian forces (hart/bohr); max,rms= 9.76694E-04 3.14409E-04 (free atoms)
-1.69690194232307E-21 -1.78918912609647E-04 2.61664812275692E-04
-1.69690194232307E-21 4.77748526102215E-04 3.43691673828245E-04
-1.69690194232307E-21 -1.78918912609647E-04 2.61664812275692E-04
-1.69690194232307E-21 4.77748526102215E-04 3.43691673828245E-04
-1.69690194232307E-21 8.62873180020922E-05 3.77367267677754E-04
-1.69690194232307E-21 8.19041697832720E-04 3.32626057453162E-04
-1.69690194232307E-21 8.62873180020922E-05 3.77367267677754E-04
-1.69690194232307E-21 8.19041697832720E-04 3.32626057453162E-04
-1.69690194232307E-21 2.07830465817542E-06 -9.76694310615358E-04
-1.69690194232307E-21 -5.95323547406924E-04 -6.80806682545905E-04
-1.69690194232307E-21 2.07830465817542E-06 -9.76694310615358E-04
-1.69690194232307E-21 -5.95323547406924E-04 -6.80806682545905E-04
-1.69690194232307E-21 2.47948492563111E-04 1.40484960131576E-04
-1.69690194232307E-21 -5.19226715197928E-04 1.26811250297716E-05
-1.69690194232307E-21 2.47948492563111E-04 1.40484960131576E-04
-1.69690194232307E-21 -5.19226715197928E-04 1.26811250297716E-05
-1.69690194232307E-21 -1.27713698821410E-02 -3.24837492993640E-04
-1.69690194232307E-21 1.21957166582378E-02 6.93626417124770E-04
-1.69690194232307E-21 -1.27713698821410E-02 -3.24837492993640E-04
-1.69690194232307E-21 1.21957166582378E-02 6.93626417124770E-04
-7.83969780880370E-05 1.03881303498716E-04 -3.74026804813664E-05
7.83969780880370E-05 1.03881303498716E-04 -3.74026804813664E-05
-8.69846825055277E-05 1.41277264809998E-05 -5.24992332016681E-05
8.69846825055277E-05 1.41277264809998E-05 -5.24992332016681E-05
-7.83969780880370E-05 1.03881303498716E-04 -3.74026804813664E-05
7.83969780880370E-05 1.03881303498716E-04 -3.74026804813664E-05
-8.69846825055277E-05 1.41277264809998E-05 -5.24992332016681E-05
8.69846825055277E-05 1.41277264809998E-05 -5.24992332016681E-05
At the end of Broyden step 38, total energy= -9.30735263903287E+01 Ha.
BROYDEN STEP NUMBER 39
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073538505500 -9.307E+01 7.259E-08 5.398E-02 3.883E-04
7.141E-04
ETOT 2 -93.073544820469 -6.315E-06 5.592E-09 1.843E-03 2.812E-04
7.085E-04
ETOT 3 -93.073544948489 -1.280E-07 1.162E-09 5.484E-05 3.252E-05
7.067E-04
ETOT 4 -93.073544953901 -5.412E-09 1.004E-09 4.126E-07 7.739E-06
7.070E-04
ETOT 5 -93.073544953984 -8.246E-11 1.976E-10 2.604E-07 8.023E-07
7.070E-04
ETOT 6 -93.073544954020 -3.655E-11 1.955E-10 1.532E-08 7.021E-07
7.071E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 7.021E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.57678216E-05 sigma(3 2)= -1.02304822E-06
sigma(2 2)= 4.46274639E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.02644038E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-6.03817709004466E-20 2.29508882382137E+00 1.07077751481609E+01
-6.03817709004466E-20 6.38750909303160E+00 1.21022350441810E+01
7.21573026976491E+00 2.29508882382137E+00 1.07077751481609E+01
7.21573026976491E+00 6.38750909303160E+00 1.21022350441810E+01
3.60786513488245E+00 1.86388203840994E-01 9.31694713152537E+00
3.60786513488245E+00 7.02498072289026E+00 9.46190911918801E+00
1.08235954046474E+01 1.86388203840994E-01 9.31694713152537E+00
1.08235954046474E+01 7.02498072289026E+00 9.46190911918801E+00
3.60786513488245E+00 3.74851579951791E+00 6.50421364133711E+00
3.60786513488245E+00 1.07801228930589E+01 6.98175012363274E+00
1.08235954046474E+01 3.74851579951791E+00 6.50421364133711E+00
1.08235954046474E+01 1.07801228930589E+01 6.98175012363274E+00
-6.03817709004466E-20 3.60136527261386E+00 4.00629731090174E+00
-6.03817709004466E-20 1.08356239670357E+01 4.31857498205721E+00
7.21573026976491E+00 3.60136527261386E+00 4.00629731090174E+00
7.21573026976491E+00 1.08356239670357E+01 4.31857498205721E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17211961232215E+00 -1.80491078943892E-01 -1.02610268614084E-01
2.17211961232215E+00 -1.80491078943892E-01 -1.02610268614084E-01
-2.17111127923921E+00 7.39439474629381E+00 -1.05125025431814E-01
2.17111127923921E+00 7.39439474629381E+00 -1.05125025431813E-01
5.04361065744275E+00 -1.80491078943892E-01 -1.02610268614084E-01
9.38784988208705E+00 -1.80491078943892E-01 -1.02610268614084E-01
5.04461899052569E+00 7.39439474629381E+00 -1.05125025431814E-01
9.38684154900412E+00 7.39439474629381E+00 -1.05125025431814E-01
Cartesian forces (hart/bohr); max,rms= 7.07117E-04 2.58200E-04 (free atoms)
1.88124505026346E-22 -2.84204906873248E-04 1.56605728544353E-04
1.88124505026346E-22 1.89443212153502E-04 5.07338514898815E-04
1.88124505026346E-22 -2.84204906873248E-04 1.56605728544353E-04
1.88124505026346E-22 1.89443212153502E-04 5.07338514898815E-04
1.88124505026346E-22 2.10166486565415E-04 4.59606887189143E-04
1.88124505026346E-22 4.95611647813288E-04 -8.52059684596093E-05
1.88124505026346E-22 2.10166486565415E-04 4.59606887189143E-04
1.88124505026346E-22 4.95611647813288E-04 -8.52059684596093E-05
1.88124505026346E-22 2.43881413559974E-04 -6.30897286739755E-04
1.88124505026346E-22 -4.40950525286528E-04 -7.07116742491366E-04
1.88124505026346E-22 2.43881413559974E-04 -6.30897286739755E-04
1.88124505026346E-22 -4.40950525286527E-04 -7.07116742491366E-04
1.88124505026346E-22 3.28684483106322E-04 -2.25767372193450E-05
1.88124505026346E-22 -4.38137463416391E-04 -4.90918609941343E-05
1.88124505026346E-22 3.28684483106322E-04 -2.25767372193450E-05
1.88124505026346E-22 -4.38137463416391E-04 -4.90918609941343E-05
1.88124505026346E-22 -1.27005022333859E-02 -2.79662571641257E-04
1.88124505026346E-22 1.22547982678364E-02 7.73369857165778E-04
1.88124505026346E-22 -1.27005022333859E-02 -2.79662571641257E-04
1.88124505026346E-22 1.22547982678364E-02 7.73369857165778E-04
-7.10599737285576E-05 8.55970650079370E-05 -1.99783508013134E-05
7.10599737285576E-05 8.55970650079370E-05 -1.99783508013134E-05
-6.65701474404120E-05 -1.49922560443493E-05 -4.12065593249983E-05
6.65701474404120E-05 -1.49922560443493E-05 -4.12065593249983E-05
-7.10599737285576E-05 8.55970650079370E-05 -1.99783508013134E-05
7.10599737285576E-05 8.55970650079370E-05 -1.99783508013134E-05
-6.65701474404120E-05 -1.49922560443493E-05 -4.12065593249983E-05
6.65701474404120E-05 -1.49922560443493E-05 -4.12065593249983E-05
At the end of Broyden step 39, total energy= -9.30735449540203E+01 Ha.
BROYDEN STEP NUMBER 40
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073552633919 -9.307E+01 7.218E-08 6.886E-02 4.627E-04
5.008E-04
ETOT 2 -93.073558945126 -6.311E-06 8.251E-09 3.597E-03 1.982E-04
5.019E-04
ETOT 3 -93.073559094892 -1.498E-07 1.693E-09 2.023E-04 1.479E-05
4.985E-04
ETOT 4 -93.073559102323 -7.431E-09 1.299E-09 1.070E-05 2.316E-06
4.988E-04
ETOT 5 -93.073559104392 -2.069E-09 3.534E-10 1.169E-06 2.505E-06
4.986E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 2.505E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.55535905E-05 sigma(3 2)= -2.64810519E-07
sigma(2 2)= 4.55437505E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.72190476E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
4.70603573029565E-20 2.30299520816106E+00 1.07133901724763E+01
4.70603573029565E-20 6.39969915468902E+00 1.21050248251698E+01
7.21573026976491E+00 2.30299520816106E+00 1.07133901724763E+01
7.21573026976491E+00 6.39969915468902E+00 1.21050248251698E+01
3.60786513488245E+00 1.93317868160289E-01 9.31983126593018E+00
3.60786513488245E+00 7.03396043237755E+00 9.46324835110208E+00
1.08235954046474E+01 1.93317868160289E-01 9.31983126593018E+00
1.08235954046474E+01 7.03396043237755E+00 9.46324835110208E+00
3.60786513488245E+00 3.75299535156739E+00 6.50316442389690E+00
3.60786513488245E+00 1.07853510292336E+01 6.98053772542847E+00
1.08235954046474E+01 3.75299535156739E+00 6.50316442389690E+00
1.08235954046474E+01 1.07853510292336E+01 6.98053772542847E+00
4.70603573029565E-20 3.60162988884250E+00 4.00692245302619E+00
4.70603573029565E-20 1.08355738159515E+01 4.31826787262065E+00
7.21573026976491E+00 3.60162988884250E+00 4.00692245302619E+00
7.21573026976491E+00 1.08355738159515E+01 4.31826787262065E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17249199899808E+00 -1.77008867017861E-01 -1.02724115777158E-01
2.17249199899808E+00 -1.77008867017861E-01 -1.02724115777158E-01
-2.17158103624004E+00 7.39763930105122E+00 -1.04514050777498E-01
2.17158103624004E+00 7.39763930105122E+00 -1.04514050777498E-01
5.04323827076682E+00 -1.77008867017861E-01 -1.02724115777158E-01
9.38822226876299E+00 -1.77008867017861E-01 -1.02724115777158E-01
5.04414923352487E+00 7.39763930105122E+00 -1.04514050777498E-01
9.38731130600494E+00 7.39763930105122E+00 -1.04514050777498E-01
Cartesian forces (hart/bohr); max,rms= 4.98597E-04 1.87416E-04 (free atoms)
-2.08744936010703E-22 -1.49072335347254E-04 3.42434087752368E-05
-2.08744936010703E-22 -6.86342836167681E-05 4.06738122058139E-04
-2.08744936010703E-22 -1.49072335347254E-04 3.42434087752368E-05
-2.08744936010703E-22 -6.86342836167681E-05 4.06738122058139E-04
-2.08744936010703E-22 1.86590685441827E-04 3.53100220472319E-04
-2.08744936010703E-22 7.81615729598234E-05 -3.18122398770737E-04
-2.08744936010703E-22 1.86590685441827E-04 3.53100220472319E-04
-2.08744936010703E-22 7.81615729598234E-05 -3.18122398770737E-04
-2.08744936010703E-22 4.78788479544470E-04 -1.30514147763945E-04
-2.08744936010703E-22 -2.53351734469130E-04 -4.98596642597847E-04
-2.08744936010703E-22 4.78788479544470E-04 -1.30514147763945E-04
-2.08744936010703E-22 -2.53351734469130E-04 -4.98596642597847E-04
-2.08744936010703E-22 3.23940385076153E-04 -1.42122006886465E-04
-2.08744936010703E-22 -3.08151854959433E-04 -7.85893220360711E-05
-2.08744936010703E-22 3.23940385076153E-04 -1.42122006886465E-04
-2.08744936010703E-22 -3.08151854959433E-04 -7.85893220360711E-05
-2.08744936010703E-22 -1.26150419879867E-02 -2.87288735494435E-04
-2.08744936010703E-22 1.22704336867416E-02 7.55029071686160E-04
-2.08744936010703E-22 -1.26150419879867E-02 -2.87288735494435E-04
-2.08744936010703E-22 1.22704336867416E-02 7.55029071686160E-04
-3.79420189767764E-05 6.73517816389216E-05 -1.21516629407566E-05
3.79420189767764E-05 6.73517816389216E-05 -1.21516629407566E-05
-2.32630204610433E-05 -3.91830883312237E-05 -3.47871217804204E-05
2.32630204610433E-05 -3.91830883312237E-05 -3.47871217804204E-05
-3.79420189767764E-05 6.73517816389216E-05 -1.21516629407566E-05
3.79420189767764E-05 6.73517816389216E-05 -1.21516629407566E-05
-2.32630204610433E-05 -3.91830883312237E-05 -3.47871217804204E-05
2.32630204610433E-05 -3.91830883312237E-05 -3.47871217804204E-05
At the end of Broyden step 40, total energy= -9.30735591043918E+01 Ha.
BROYDEN STEP NUMBER 41
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073563197045 -9.307E+01 2.062E-08 2.371E-02 2.580E-04
5.229E-04
ETOT 2 -93.073565011305 -1.814E-06 4.151E-09 8.692E-04 1.329E-04
5.320E-04
ETOT 3 -93.073565052991 -4.169E-08 7.282E-10 4.365E-05 1.128E-05
5.332E-04
ETOT 4 -93.073565054764 -1.773E-09 6.910E-10 6.752E-06 2.688E-06
5.333E-04
ETOT 5 -93.073565055602 -8.377E-10 1.458E-10 5.784E-07 1.591E-06
5.331E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.591E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.53485966E-05 sigma(3 2)= -7.07548297E-08
sigma(2 2)= 4.59918781E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.99074122E-08 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-1.50677534654032E-20 2.30455549569306E+00 1.07172802325855E+01
-1.50677534654032E-20 6.40376197297922E+00 1.21083482006447E+01
7.21573026976491E+00 2.30455549569306E+00 1.07172802325855E+01
7.21573026976491E+00 6.40376197297922E+00 1.21083482006447E+01
3.60786513488245E+00 1.96018356750356E-01 9.32178992870412E+00
3.60786513488245E+00 7.03766580534689E+00 9.46334381411691E+00
1.08235954046474E+01 1.96018356750356E-01 9.32178992870412E+00
1.08235954046474E+01 7.03766580534689E+00 9.46334381411691E+00
3.60786513488245E+00 3.75492887038037E+00 6.50245088711590E+00
3.60786513488245E+00 1.07872878435929E+01 6.97834750416332E+00
1.08235954046474E+01 3.75492887038037E+00 6.50245088711590E+00
1.08235954046474E+01 1.07872878435929E+01 6.97834750416332E+00
-1.50677534654032E-20 3.60200652960755E+00 4.00681349624372E+00
-1.50677534654032E-20 1.08351736434450E+01 4.31717034968079E+00
7.21573026976491E+00 3.60200652960755E+00 4.00681349624372E+00
7.21573026976491E+00 1.08351736434450E+01 4.31717034968079E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17289635833862E+00 -1.75283068179123E-01 -1.02558350217193E-01
2.17289635833862E+00 -1.75283068179123E-01 -1.02558350217193E-01
-2.17199383026760E+00 7.39850850432662E+00 -1.04108592740837E-01
2.17199383026760E+00 7.39850850432662E+00 -1.04108592740837E-01
5.04283391142629E+00 -1.75283068179123E-01 -1.02558350217193E-01
9.38862662810352E+00 -1.75283068179123E-01 -1.02558350217193E-01
5.04373643949730E+00 7.39850850432662E+00 -1.04108592740837E-01
9.38772410003252E+00 7.39850850432662E+00 -1.04108592740837E-01
Cartesian forces (hart/bohr); max,rms= 5.33122E-04 1.39599E-04 (free atoms)
2.45790810587185E-22 6.06830414828039E-05 -3.49321952347482E-05
2.45790810587185E-22 -1.61038778083159E-04 1.73640197399927E-04
2.45790810587185E-22 6.06830414828039E-05 -3.49321952347482E-05
2.45790810587185E-22 -1.61038778083159E-04 1.73640197399927E-04
2.45790810587185E-22 6.73244435895831E-05 1.66409043964764E-04
2.45790810587185E-22 -1.32128127316484E-04 -2.60167182364127E-04
2.45790810587185E-22 6.73244435895831E-05 1.66409043964764E-04
2.45790810587185E-22 -1.32128127316484E-04 -2.60167182364127E-04
2.45790810587185E-22 5.33122367758160E-04 1.42416727841820E-04
2.45790810587185E-22 -1.39639805551164E-04 -2.36889268678900E-04
2.45790810587185E-22 5.33122367758160E-04 1.42416727841820E-04
2.45790810587185E-22 -1.39639805551164E-04 -2.36889268678900E-04
2.45790810587185E-22 2.54548029078729E-04 -1.28476515907932E-04
2.45790810587185E-22 -2.06712443840005E-04 -6.59427330479290E-05
2.45790810587185E-22 2.54548029078729E-04 -1.28476515907932E-04
2.45790810587185E-22 -2.06712443840005E-04 -6.59427330479290E-05
2.45790810587185E-22 -1.25567117651203E-02 -3.23436861763861E-04
2.45790810587185E-22 1.22646944425233E-02 6.70915657108991E-04
2.45790810587185E-22 -1.25567117651203E-02 -3.23436861763861E-04
2.45790810587185E-22 1.22646944425233E-02 6.70915657108991E-04
-6.11936713291047E-06 5.69196893187706E-05 -1.51618364876488E-05
6.11936713291047E-06 5.69196893187706E-05 -1.51618364876488E-05
1.02945633126652E-05 -4.89903915794792E-05 -3.66065981713539E-05
-1.02945633126652E-05 -4.89903915794792E-05 -3.66065981713539E-05
-6.11936713291047E-06 5.69196893187706E-05 -1.51618364876488E-05
6.11936713291047E-06 5.69196893187706E-05 -1.51618364876488E-05
1.02945633126652E-05 -4.89903915794792E-05 -3.66065981713539E-05
-1.02945633126652E-05 -4.89903915794792E-05 -3.66065981713539E-05
At the end of Broyden step 41, total energy= -9.30735650556018E+01 Ha.
BROYDEN STEP NUMBER 42
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073566850206 -9.307E+01 2.980E-09 4.279E-03 1.550E-04
4.606E-04
ETOT 2 -93.073567141272 -2.911E-07 7.275E-10 1.465E-04 6.334E-05
4.569E-04
ETOT 3 -93.073567149926 -8.654E-09 1.267E-10 7.448E-06 4.031E-06
4.553E-04
ETOT 4 -93.073567150295 -3.686E-10 1.101E-10 1.081E-06 1.682E-06
4.553E-04
At SCF step 4, forces are converged :
for the second time, max diff in force= 1.682E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.52156678E-05 sigma(3 2)= -1.31524960E-07
sigma(2 2)= 4.60478533E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.01592431E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.22886139787332E-20 2.30421337066485E+00 1.07187425673375E+01
1.22886139787332E-20 6.40398071356619E+00 1.21101157938930E+01
7.21573026976491E+00 2.30421337066485E+00 1.07187425673375E+01
7.21573026976491E+00 6.40398071356619E+00 1.21101157938930E+01
3.60786513488245E+00 1.96605801294829E-01 9.32271296037040E+00
3.60786513488245E+00 7.03825782336097E+00 9.46294201132702E+00
1.08235954046474E+01 1.96605801294829E-01 9.32271296037040E+00
1.08235954046474E+01 7.03825782336097E+00 9.46294201132702E+00
3.60786513488245E+00 3.75587609383361E+00 6.50239110476974E+00
3.60786513488245E+00 1.07876074516765E+01 6.97701703688047E+00
1.08235954046474E+01 3.75587609383361E+00 6.50239110476974E+00
1.08235954046474E+01 1.07876074516765E+01 6.97701703688047E+00
1.22886139787332E-20 3.60240748396955E+00 4.00651427154438E+00
1.22886139787332E-20 1.08348166860023E+01 4.31643618253717E+00
7.21573026976491E+00 3.60240748396955E+00 4.00651427154438E+00
7.21573026976491E+00 1.08348166860023E+01 4.31643618253717E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17309095566768E+00 -1.74731827140728E-01 -1.02436502928187E-01
2.17309095566768E+00 -1.74731827140728E-01 -1.02436502928187E-01
-2.17216024533901E+00 7.39843998730756E+00 -1.03978985353878E-01
2.17216024533901E+00 7.39843998730756E+00 -1.03978985353878E-01
5.04263931409724E+00 -1.74731827140728E-01 -1.02436502928187E-01
9.38882122543258E+00 -1.74731827140728E-01 -1.02436502928187E-01
5.04357002442590E+00 7.39843998730756E+00 -1.03978985353878E-01
9.38789051510392E+00 7.39843998730756E+00 -1.03978985353878E-01
Cartesian forces (hart/bohr); max,rms= 4.55254E-04 1.07434E-04 (free atoms)
-1.86765565448580E-22 1.57524970130967E-04 -5.91123837425318E-05
-1.86765565448580E-22 -1.48010862346805E-04 2.66050584972888E-05
-1.86765565448580E-22 1.57524970130967E-04 -5.91123837425318E-05
-1.86765565448580E-22 -1.48010862346805E-04 2.66050584972888E-05
-1.86765565448580E-22 -1.73724939275423E-05 3.84074207826464E-05
-1.86765565448580E-22 -1.37983268250982E-04 -1.19718641875077E-04
-1.86765565448580E-22 -1.73724939275423E-05 3.84074207826464E-05
-1.86765565448580E-22 -1.37983268250982E-04 -1.19718641875077E-04
-1.86765565448580E-22 4.55253770437996E-04 1.67576794186241E-04
-1.86765565448580E-22 -9.34146411356811E-05 -8.66982280894001E-05
-1.86765565448580E-22 4.55253770437996E-04 1.67576794186241E-04
-1.86765565448580E-22 -9.34146411356811E-05 -8.66982280894001E-05
-1.86765565448580E-22 1.84539230465639E-04 -6.10939605263386E-05
-1.86765565448580E-22 -1.48693964449246E-04 -5.10229660779460E-05
-1.86765565448580E-22 1.84539230465639E-04 -6.10939605263386E-05
-1.86765565448580E-22 -1.48693964449246E-04 -5.10229660779460E-05
-1.86765565448580E-22 -1.25280017195694E-02 -3.38543000374103E-04
-1.86765565448580E-22 1.22660433252989E-02 5.97487217333776E-04
-1.86765565448580E-22 -1.25280017195694E-02 -3.38543000374103E-04
-1.86765565448580E-22 1.22660433252989E-02 5.97487217333776E-04
8.50726047822121E-06 5.37004863595394E-05 -1.80154465818775E-05
-8.50726047822121E-06 5.37004863595394E-05 -1.80154465818775E-05
2.27637457182777E-05 -4.86426596864745E-05 -3.89282084754005E-05
-2.27637457182777E-05 -4.86426596864745E-05 -3.89282084754005E-05
8.50726047822121E-06 5.37004863595394E-05 -1.80154465818775E-05
-8.50726047822121E-06 5.37004863595394E-05 -1.80154465818775E-05
2.27637457182777E-05 -4.86426596864745E-05 -3.89282084754005E-05
-2.27637457182777E-05 -4.86426596864745E-05 -3.89282084754005E-05
At the end of Broyden step 42, total energy= -9.30735671502947E+01 Ha.
BROYDEN STEP NUMBER 43
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073568441751 -9.307E+01 1.297E-09 1.408E-03 1.315E-04
3.237E-04
ETOT 2 -93.073568596586 -1.548E-07 1.647E-10 5.265E-05 3.980E-05
3.148E-04
ETOT 3 -93.073568601062 -4.475E-09 4.665E-11 2.364E-06 3.774E-06
3.124E-04
ETOT 4 -93.073568601212 -1.506E-10 2.049E-11 6.054E-07 1.151E-06
3.120E-04
At SCF step 4, forces are converged :
for the second time, max diff in force= 1.151E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.51112324E-05 sigma(3 2)= -2.16640088E-07
sigma(2 2)= 4.59795636E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.53256432E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-1.31196213912272E-20 2.30432749673705E+00 1.07191462707356E+01
-1.31196213912272E-20 6.40388958401751E+00 1.21108860857474E+01
7.21573026976491E+00 2.30432749673705E+00 1.07191462707356E+01
7.21573026976491E+00 6.40388958401751E+00 1.21108860857474E+01
3.60786513488245E+00 1.96964620415913E-01 9.32324256630193E+00
3.60786513488245E+00 7.03831902169265E+00 9.46246867443582E+00
1.08235954046474E+01 1.96964620415913E-01 9.32324256630193E+00
1.08235954046474E+01 7.03831902169265E+00 9.46246867443582E+00
3.60786513488245E+00 3.75715235952525E+00 6.50254199354269E+00
3.60786513488245E+00 1.07876238786676E+01 6.97615731157473E+00
1.08235954046474E+01 3.75715235952525E+00 6.50254199354269E+00
1.08235954046474E+01 1.07876238786676E+01 6.97615731157473E+00
-1.31196213912272E-20 3.60293839142691E+00 4.00621664802997E+00
-1.31196213912272E-20 1.08344027741653E+01 4.31597527106080E+00
7.21573026976491E+00 3.60293839142691E+00 4.00621664802997E+00
7.21573026976491E+00 1.08344027741653E+01 4.31597527106080E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17316219852508E+00 -1.74443836666791E-01 -1.02417612154879E-01
2.17316219852507E+00 -1.74443836666791E-01 -1.02417612154879E-01
-2.17219275220442E+00 7.39838050682594E+00 -1.03994186794474E-01
2.17219275220442E+00 7.39838050682594E+00 -1.03994186794474E-01
5.04256807123983E+00 -1.74443836666791E-01 -1.02417612154879E-01
9.38889246828998E+00 -1.74443836666791E-01 -1.02417612154879E-01
5.04353751756049E+00 7.39838050682594E+00 -1.03994186794474E-01
9.38792302196933E+00 7.39838050682594E+00 -1.03994186794474E-01
Cartesian forces (hart/bohr); max,rms= 3.12038E-04 7.58476E-05 (free atoms)
-1.37311981683803E-22 1.65143430406371E-04 -7.53430413932798E-05
-1.37311981683803E-22 -1.06002260562006E-04 -4.56198466819211E-05
-1.37311981683803E-22 1.65143430406371E-04 -7.53430413932798E-05
-1.37311981683803E-22 -1.06002260562006E-04 -4.56198466819211E-05
-1.37311981683803E-22 -5.92763004708085E-05 -5.66383903512571E-05
-1.37311981683803E-22 -6.46372615120209E-05 1.77717505898688E-05
-1.37311981683803E-22 -5.92763004708085E-05 -5.66383903512571E-05
-1.37311981683803E-22 -6.46372615120209E-05 1.77717505898688E-05
-1.37311981683803E-22 3.12038111570245E-04 1.07679569854126E-04
-1.37311981683803E-22 -5.17226836359046E-05 9.35320336812775E-06
-1.37311981683803E-22 3.12038111570245E-04 1.07679569854126E-04
-1.37311981683803E-22 -5.17226836359046E-05 9.35320336812775E-06
-1.37311981683803E-22 1.07834121560915E-04 1.01593789330780E-05
-1.37311981683803E-22 -9.04319521307280E-05 -4.42478574331758E-05
-1.37311981683803E-22 1.07834121560915E-04 1.01593789330780E-05
-1.37311981683803E-22 -9.04319521307280E-05 -4.42478574331758E-05
-1.37311981683803E-22 -1.25071596342833E-02 -3.29809303989619E-04
-1.37311981683803E-22 1.22806068996305E-02 5.21606190203675E-04
-1.37311981683803E-22 -1.25071596342833E-02 -3.29809303989619E-04
-1.37311981683803E-22 1.22806068996305E-02 5.21606190203675E-04
1.60468994170562E-05 5.39186450101038E-05 -1.84843502581812E-05
-1.60468994170562E-05 5.39186450101038E-05 -1.84843502581812E-05
2.77342911906783E-05 -4.71148802967304E-05 -3.89714762916301E-05
-2.77342911906783E-05 -4.71148802967304E-05 -3.89714762916301E-05
1.60468994170562E-05 5.39186450101038E-05 -1.84843502581812E-05
-1.60468994170562E-05 5.39186450101038E-05 -1.84843502581812E-05
2.77342911906783E-05 -4.71148802967304E-05 -3.89714762916301E-05
-2.77342911906783E-05 -4.71148802967304E-05 -3.89714762916301E-05
At the end of Broyden step 43, total energy= -9.30735686012124E+01 Ha.
BROYDEN STEP NUMBER 44
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073569457211 -9.307E+01 1.103E-09 2.051E-03 1.651E-04
1.469E-04
ETOT 2 -93.073569761724 -3.045E-07 1.609E-10 4.166E-05 4.561E-05
1.374E-04
ETOT 3 -93.073569767512 -5.788E-09 5.399E-11 1.006E-06 4.602E-06
1.346E-04
ETOT 4 -93.073569767667 -1.551E-10 1.321E-11 2.817E-07 1.079E-06
1.342E-04
At SCF step 4, forces are converged :
for the second time, max diff in force= 1.079E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.50243002E-05 sigma(3 2)= -2.65246931E-07
sigma(2 2)= 4.58805403E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.57197115E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
4.96731402807513E-22 2.30539914109148E+00 1.07189753095444E+01
4.96731402807517E-22 6.40430018767559E+00 1.21109929941712E+01
7.21573026976491E+00 2.30539914109148E+00 1.07189753095444E+01
7.21573026976491E+00 6.40430018767559E+00 1.21109929941712E+01
3.60786513488245E+00 1.97474471653805E-01 9.32364307810892E+00
3.60786513488245E+00 7.03846896693032E+00 9.46231117280159E+00
1.08235954046474E+01 1.97474471653805E-01 9.32364307810892E+00
1.08235954046474E+01 7.03846896693032E+00 9.46231117280159E+00
3.60786513488245E+00 3.75897832350043E+00 6.50286552567316E+00
3.60786513488245E+00 1.07875763710705E+01 6.97584691081173E+00
1.08235954046474E+01 3.75897832350043E+00 6.50286552567316E+00
1.08235954046474E+01 1.07875763710705E+01 6.97584691081173E+00
4.96731402807514E-22 3.60359370022402E+00 4.00609407971664E+00
4.96731402807512E-22 1.08338878888557E+01 4.31584350189953E+00
7.21573026976491E+00 3.60359370022402E+00 4.00609407971664E+00
7.21573026976491E+00 1.08338878888557E+01 4.31584350189953E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17312952177428E+00 -1.74057168590581E-01 -1.02524911828538E-01
2.17312952177428E+00 -1.74057168590581E-01 -1.02524911828538E-01
-2.17211688888630E+00 7.39845207247480E+00 -1.04129692852917E-01
2.17211688888630E+00 7.39845207247480E+00 -1.04129692852917E-01
5.04260074799063E+00 -1.74057168590581E-01 -1.02524911828538E-01
9.38885979153919E+00 -1.74057168590581E-01 -1.02524911828538E-01
5.04361338087860E+00 7.39845207247480E+00 -1.04129692852917E-01
9.38784715865121E+00 7.39845207247480E+00 -1.04129692852917E-01
Cartesian forces (hart/bohr); max,rms= 1.34186E-04 5.21771E-05 (free atoms)
2.38700691051017E-22 9.04695956647020E-05 -9.42079495206507E-05
2.38700691051017E-22 -5.71698865679953E-05 -4.16160597293426E-05
2.38700691051017E-22 9.04695956647020E-05 -9.42079495206506E-05
2.38700691051017E-22 -5.71698865679953E-05 -4.16160597293426E-05
2.38700691051017E-22 -5.09316414976629E-05 -1.22516010039899E-04
2.38700691051017E-22 4.38059022951098E-05 1.11934633313369E-04
2.38700691051017E-22 -5.09316414976629E-05 -1.22516010039899E-04
2.38700691051017E-22 4.38059022951098E-05 1.11934633313369E-04
2.38700691051017E-22 1.34186095119022E-04 1.84558406042366E-05
2.38700691051017E-22 3.38615853115783E-07 5.60758521522144E-05
2.38700691051017E-22 1.34186095119022E-04 1.84558406042366E-05
2.38700691051017E-22 3.38615853115783E-07 5.60758521522144E-05
2.38700691051017E-22 2.73096512711899E-05 6.16067260457179E-05
2.38700691051017E-22 -2.15523071092796E-05 -4.94159886484611E-05
2.38700691051017E-22 2.73096512711899E-05 6.16067260457179E-05
2.38700691051017E-22 -2.15523071092796E-05 -4.94159886484611E-05
2.38700691051017E-22 -1.24857758412502E-02 -2.90220245002448E-04
2.38700691051017E-22 1.23001426979229E-02 4.49131552986068E-04
2.38700691051017E-22 -1.24857758412502E-02 -2.90220245002448E-04
2.38700691051017E-22 1.23001426979229E-02 4.49131552986068E-04
1.72056486903647E-05 5.46465716786233E-05 -1.46627625901447E-05
-1.72056486903647E-05 5.46465716786233E-05 -1.46627625901447E-05
2.70042221395077E-05 -4.50580125290407E-05 -3.49514134902576E-05
-2.70042221395077E-05 -4.50580125290407E-05 -3.49514134902576E-05
1.72056486903647E-05 5.46465716786233E-05 -1.46627625901447E-05
-1.72056486903647E-05 5.46465716786233E-05 -1.46627625901447E-05
2.70042221395077E-05 -4.50580125290407E-05 -3.49514134902576E-05
-2.70042221395077E-05 -4.50580125290407E-05 -3.49514134902576E-05
At the end of Broyden step 44, total energy= -9.30735697676674E+01 Ha.
BROYDEN STEP NUMBER 45
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073570064134 -9.307E+01 9.634E-10 2.455E-03 9.846E-05
1.247E-04
ETOT 2 -93.073570331788 -2.677E-07 1.639E-10 6.123E-05 3.336E-05
1.336E-04
ETOT 3 -93.073570337038 -5.251E-09 5.397E-11 1.714E-06 3.704E-06
1.345E-04
ETOT 4 -93.073570337164 -1.259E-10 1.444E-11 4.842E-07 7.436E-07
1.347E-04
At SCF step 4, forces are converged :
for the second time, max diff in force= 7.436E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.49976685E-05 sigma(3 2)= -2.41652033E-07
sigma(2 2)= 4.58281317E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.28567962E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.57921526234647E-20 2.30676235037478E+00 1.07184523793866E+01
1.57921526234647E-20 6.40505703048941E+00 1.21105923636563E+01
7.21573026976491E+00 2.30676235037478E+00 1.07184523793866E+01
7.21573026976491E+00 6.40505703048941E+00 1.21105923636563E+01
3.60786513488245E+00 1.97950283110028E-01 9.32370084368512E+00
3.60786513488245E+00 7.03883758798506E+00 9.46252873489258E+00
1.08235954046474E+01 1.97950283110028E-01 9.32370084368512E+00
1.08235954046474E+01 7.03883758798506E+00 9.46252873489258E+00
3.60786513488245E+00 3.76040564371025E+00 6.50306830214509E+00
3.60786513488245E+00 1.07875785224074E+01 6.97604643861507E+00
1.08235954046474E+01 3.76040564371025E+00 6.50306830214509E+00
1.08235954046474E+01 1.07875785224074E+01 6.97604643861507E+00
1.57921526234647E-20 3.60402776992953E+00 4.00619210761807E+00
1.57921526234647E-20 1.08335436739213E+01 4.31596249051882E+00
7.21573026976491E+00 3.60402776992953E+00 4.00619210761807E+00
7.21573026976491E+00 1.08335436739213E+01 4.31596249051882E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17303566711748E+00 -1.73723715061563E-01 -1.02681828128021E-01
2.17303566711748E+00 -1.73723715061563E-01 -1.02681828128021E-01
-2.17199320816191E+00 7.39861869676651E+00 -1.04300781052730E-01
2.17199320816191E+00 7.39861869676651E+00 -1.04300781052730E-01
5.04269460264742E+00 -1.73723715061563E-01 -1.02681828128021E-01
9.38876593688239E+00 -1.73723715061563E-01 -1.02681828128021E-01
5.04373706160300E+00 7.39861869676651E+00 -1.04300781052730E-01
9.38772347792682E+00 7.39861869676651E+00 -1.04300781052730E-01
Cartesian forces (hart/bohr); max,rms= 1.34735E-04 4.76368E-05 (free atoms)
-2.15066959263787E-23 -3.69682238048401E-06 -1.05974790962975E-04
-2.15066959263787E-23 -3.33242909411034E-05 1.58656457146294E-05
-2.15066959263787E-23 -3.69682238048401E-06 -1.05974790962975E-04
-2.15066959263787E-23 -3.33242909411034E-05 1.58656457146294E-05
-2.15066959263787E-23 -7.70866514195713E-06 -1.34735064984168E-04
-2.15066959263787E-23 1.07334682867863E-04 1.16084300843734E-04
-2.15066959263787E-23 -7.70866514195713E-06 -1.34735064984168E-04
-2.15066959263787E-23 1.07334682867863E-04 1.16084300843734E-04
-2.15066959263787E-23 2.92731587014424E-05 -2.60076431469913E-05
-2.15066959263787E-23 3.85358613139498E-05 4.30696734138519E-05
-2.15066959263787E-23 2.92731587014424E-05 -2.60076431469913E-05
-2.15066959263787E-23 3.85358613139498E-05 4.30696734138519E-05
-2.15066959263787E-23 -1.74013038985639E-05 6.25448870179779E-05
-2.15066959263787E-23 2.32899187312319E-05 -5.62972973732594E-05
-2.15066959263787E-23 -1.74013038985639E-05 6.25448870179779E-05
-2.15066959263787E-23 2.32899187312319E-05 -5.62972973732594E-05
-2.15066959263787E-23 -1.24691799927887E-02 -2.48607850909537E-04
-2.15066959263787E-23 1.23113051507681E-02 4.11005322320489E-04
-2.15066959263787E-23 -1.24691799927887E-02 -2.48607850909537E-04
-2.15066959263787E-23 1.23113051507681E-02 4.11005322320489E-04
1.33340698626388E-05 5.45577638574026E-05 -9.28814354905971E-06
-1.33340698626388E-05 5.45577638574026E-05 -9.28814354905971E-06
2.30363350712188E-05 -4.37716124732754E-05 -2.91854474178165E-05
-2.30363350712188E-05 -4.37716124732754E-05 -2.91854474178165E-05
1.33340698626388E-05 5.45577638574026E-05 -9.28814354905971E-06
-1.33340698626388E-05 5.45577638574026E-05 -9.28814354905971E-06
2.30363350712188E-05 -4.37716124732754E-05 -2.91854474178165E-05
-2.30363350712188E-05 -4.37716124732754E-05 -2.91854474178165E-05
At the end of Broyden step 45, total energy= -9.30735703371642E+01 Ha.
BROYDEN STEP NUMBER 46
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073570508085 -9.307E+01 5.512E-10 1.221E-03 4.659E-05
1.204E-04
ETOT 2 -93.073570619646 -1.116E-07 8.026E-11 3.035E-05 2.310E-05
1.220E-04
ETOT 3 -93.073570621808 -2.161E-09 2.472E-11 7.246E-07 2.324E-06
1.224E-04
ETOT 4 -93.073570621862 -5.476E-11 8.840E-12 1.815E-07 5.179E-07
1.225E-04
At SCF step 4, forces are converged :
for the second time, max diff in force= 5.179E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.50041021E-05 sigma(3 2)= -1.96720496E-07
sigma(2 2)= 4.58186630E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.01459425E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-6.92840530318455E-21 2.30763491291665E+00 1.07179577781428E+01
-6.92840530318455E-21 6.40560318324883E+00 1.21102562953606E+01
7.21573026976491E+00 2.30763491291665E+00 1.07179577781428E+01
7.21573026976491E+00 6.40560318324883E+00 1.21102562953606E+01
3.60786513488245E+00 1.98244862246539E-01 9.32353266124971E+00
3.60786513488245E+00 7.03924243390408E+00 9.46284645267366E+00
1.08235954046474E+01 1.98244862246539E-01 9.32353266124971E+00
1.08235954046474E+01 7.03924243390408E+00 9.46284645267366E+00
3.60786513488245E+00 3.76116985238384E+00 6.50311371289983E+00
3.60786513488245E+00 1.07876324509115E+01 6.97630790732330E+00
1.08235954046474E+01 3.76116985238384E+00 6.50311371289983E+00
1.08235954046474E+01 1.07876324509115E+01 6.97630790732330E+00
-6.92840530318455E-21 3.60420833494199E+00 4.00635296069702E+00
-6.92840530318455E-21 1.08334029610481E+01 4.31604851717676E+00
7.21573026976491E+00 3.60420833494199E+00 4.00635296069702E+00
7.21573026976491E+00 1.08334029610481E+01 4.31604851717676E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17295489489913E+00 -1.73490160375689E-01 -1.02795939072719E-01
2.17295489489913E+00 -1.73490160375689E-01 -1.02795939072719E-01
-2.17188962999060E+00 7.39871334970416E+00 -1.04436072045723E-01
2.17188962999060E+00 7.39871334970416E+00 -1.04436072045723E-01
5.04277537486579E+00 -1.73490160375689E-01 -1.02795939072719E-01
9.38868516466404E+00 -1.73490160375689E-01 -1.02795939072719E-01
5.04384063977431E+00 7.39871334970416E+00 -1.04436072045723E-01
9.38761989975551E+00 7.39871334970416E+00 -1.04436072045723E-01
Cartesian forces (hart/bohr); max,rms= 1.22511E-04 4.71318E-05 (free atoms)
1.05111022123703E-22 -5.90350045291644E-05 -1.07835369609955E-04
1.05111022123703E-22 -3.02000278533871E-05 6.38935977940793E-05
1.05111022123703E-22 -5.90350045291644E-05 -1.07835369609955E-04
1.05111022123703E-22 -3.02000278533871E-05 6.38935977940793E-05
1.05111022123703E-22 2.94545856174201E-05 -1.22510664863177E-04
1.05111022123703E-22 1.19522293505017E-04 8.38082067310139E-05
1.05111022123703E-22 2.94545856174201E-05 -1.22510664863177E-04
1.05111022123703E-22 1.19522293505017E-04 8.38082067310139E-05
1.05111022123703E-22 -1.39489319663021E-06 -2.65714922537351E-05
1.05111022123703E-22 5.51323653090907E-05 1.13307242977893E-05
1.05111022123703E-22 -1.39489319663021E-06 -2.65714922537351E-05
1.05111022123703E-22 5.51323653090907E-05 1.13307242977893E-05
1.05111022123703E-22 -3.07965902546347E-05 3.99343461247353E-05
1.05111022123703E-22 4.07094285002527E-05 -5.39086223437216E-05
1.05111022123703E-22 -3.07965902546347E-05 3.99343461247353E-05
1.05111022123703E-22 4.07094285002527E-05 -5.39086223437216E-05
1.05111022123703E-22 -1.24564191491205E-02 -2.24730847032264E-04
1.05111022123703E-22 1.23119815955864E-02 3.97036481205894E-04
1.05111022123703E-22 -1.24564191491205E-02 -2.24730847032264E-04
1.05111022123703E-22 1.23119815955864E-02 3.97036481205894E-04
8.45376588181752E-06 5.39173625412997E-05 -5.77668689974667E-06
-8.45376588181752E-06 5.39173625412996E-05 -5.77668689974667E-06
1.88287368699450E-05 -4.33946643232084E-05 -2.44464931255828E-05
-1.88287368699450E-05 -4.33946643232084E-05 -2.44464931255828E-05
8.45376588181752E-06 5.39173625412997E-05 -5.77668689974667E-06
-8.45376588181752E-06 5.39173625412996E-05 -5.77668689974667E-06
1.88287368699450E-05 -4.33946643232084E-05 -2.44464931255828E-05
-1.88287368699450E-05 -4.33946643232084E-05 -2.44464931255828E-05
At the end of Broyden step 46, total energy= -9.30735706218623E+01 Ha.
BROYDEN STEP NUMBER 47
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073570826683 -9.307E+01 6.554E-10 1.562E-03 4.246E-05
1.135E-04
ETOT 2 -93.073570972765 -1.461E-07 1.180E-10 3.517E-05 3.748E-05
1.106E-04
ETOT 3 -93.073570975483 -2.718E-09 3.915E-11 9.894E-07 2.860E-06
1.107E-04
ETOT 4 -93.073570975540 -5.672E-11 1.360E-11 3.112E-07 8.184E-07
1.106E-04
At SCF step 4, forces are converged :
for the second time, max diff in force= 8.184E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.50182291E-05 sigma(3 2)= -1.39256658E-07
sigma(2 2)= 4.58174261E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.51662659E-08 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
9.56236195287450E-21 2.30840988308892E+00 1.07173067587064E+01
9.56236195287450E-21 6.40607715035921E+00 1.21100472378016E+01
7.21573026976491E+00 2.30840988308892E+00 1.07173067587064E+01
7.21573026976491E+00 6.40607715035921E+00 1.21100472378016E+01
3.60786513488245E+00 1.98578709463450E-01 9.32315241888012E+00
3.60786513488245E+00 7.03985558799731E+00 9.46328602253471E+00
1.08235954046474E+01 1.98578709463450E-01 9.32315241888012E+00
1.08235954046474E+01 7.03985558799731E+00 9.46328602253471E+00
3.60786513488245E+00 3.76197976650292E+00 6.50310967959923E+00
3.60786513488245E+00 1.07877818069997E+01 6.97653940569585E+00
1.08235954046474E+01 3.76197976650292E+00 6.50310967959923E+00
1.08235954046474E+01 1.07877818069997E+01 6.97653940569585E+00
9.56236195287450E-21 3.60435401496056E+00 4.00656778669016E+00
9.56236195287450E-21 1.08333119264511E+01 4.31601239002985E+00
7.21573026976491E+00 3.60435401496056E+00 4.00656778669016E+00
7.21573026976491E+00 1.08333119264511E+01 4.31601239002985E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17286414015813E+00 -1.73161155265788E-01 -1.02916657521243E-01
2.17286414015813E+00 -1.73161155265788E-01 -1.02916657521243E-01
-2.17175671447357E+00 7.39872966261999E+00 -1.04612729817576E-01
2.17175671447357E+00 7.39872966261999E+00 -1.04612729817576E-01
5.04286612960678E+00 -1.73161155265788E-01 -1.02916657521243E-01
9.38859440992303E+00 -1.73161155265788E-01 -1.02916657521243E-01
5.04397355529133E+00 7.39872966261999E+00 -1.04612729817576E-01
9.38748698423848E+00 7.39872966261999E+00 -1.04612729817576E-01
Cartesian forces (hart/bohr); max,rms= 1.10604E-04 4.77853E-05 (free atoms)
3.13146946180789E-24 -9.93140146471644E-05 -1.02887633902951E-04
3.13146946180789E-24 -3.26089456528397E-05 1.04249346120704E-04
3.13146946180789E-24 -9.93140146471644E-05 -1.02887633902951E-04
3.13146946180789E-24 -3.26089456528397E-05 1.04249346120704E-04
3.13146946180789E-24 6.53868209774152E-05 -1.01819450652642E-04
3.13146946180789E-24 1.10603778399253E-04 4.12900807200129E-05
3.13146946180789E-24 6.53868209774152E-05 -1.01819450652642E-04
3.13146946180789E-24 1.10603778399253E-04 4.12900807200129E-05
3.13146946180789E-24 -1.24505245027389E-05 -1.04245700073363E-05
3.13146946180789E-24 6.46135896709746E-05 -3.16200017188151E-05
3.13146946180789E-24 -1.24505245027389E-05 -1.04245700073363E-05
3.13146946180789E-24 6.46135896709746E-05 -3.16200017188151E-05
3.13146946180789E-24 -3.68348617706311E-05 6.39599216809874E-06
3.13146946180789E-24 5.13131713971294E-05 -3.80731175903607E-05
3.13146946180789E-24 -3.68348617706311E-05 6.39599216809874E-06
3.13146946180789E-24 5.13131713971294E-05 -3.80731175903607E-05
3.13146946180789E-24 -1.24363859506752E-02 -2.04704972552062E-04
3.13146946180789E-24 1.23049488462757E-02 3.83099985395843E-04
3.13146946180789E-24 -1.24363859506752E-02 -2.04704972552062E-04
3.13146946180789E-24 1.23049488462757E-02 3.83099985395843E-04
2.05730700005928E-06 5.28543327332884E-05 -3.37243098827159E-06
-2.05730700005928E-06 5.28543327332884E-05 -3.37243098827159E-06
1.31033930323632E-05 -4.24902874692379E-05 -1.93803980019741E-05
-1.31033930323632E-05 -4.24902874692379E-05 -1.93803980019741E-05
2.05730700005928E-06 5.28543327332884E-05 -3.37243098827159E-06
-2.05730700005928E-06 5.28543327332884E-05 -3.37243098827159E-06
1.31033930323632E-05 -4.24902874692379E-05 -1.93803980019741E-05
-1.31033930323632E-05 -4.24902874692379E-05 -1.93803980019741E-05
At the end of Broyden step 47, total energy= -9.30735709755395E+01 Ha.
BROYDEN STEP NUMBER 48
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073571122414 -9.307E+01 1.809E-09 4.442E-03 8.806E-05
1.409E-04
ETOT 2 -93.073571618826 -4.964E-07 4.194E-10 8.194E-05 9.032E-05
1.352E-04
ETOT 3 -93.073571627259 -8.433E-09 1.556E-10 2.826E-06 5.346E-06
1.354E-04
ETOT 4 -93.073571627512 -2.528E-10 4.765E-11 1.016E-06 1.938E-06
1.357E-04
ETOT 5 -93.073571627612 -9.947E-11 2.572E-11 4.321E-08 4.591E-07
1.358E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 4.591E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.50302002E-05 sigma(3 2)= -5.54968482E-08
sigma(2 2)= 4.58131965E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.59374425E-08 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-7.74451155133770E-21 2.30928652802335E+00 1.07161486220904E+01
-7.74451155133769E-21 6.40649442679295E+00 1.21101498191485E+01
7.21573026976491E+00 2.30928652802335E+00 1.07161486220904E+01
7.21573026976491E+00 6.40649442679295E+00 1.21101498191485E+01
3.60786513488245E+00 1.99141176428592E-01 9.32230337528160E+00
3.60786513488245E+00 7.04102734098465E+00 9.46409087150139E+00
1.08235954046474E+01 1.99141176428592E-01 9.32230337528160E+00
1.08235954046474E+01 7.04102734098465E+00 9.46409087150139E+00
3.60786513488245E+00 3.76338094448652E+00 6.50311069596631E+00
3.60786513488245E+00 1.07881452201852E+01 6.97670886875903E+00
1.08235954046474E+01 3.76338094448652E+00 6.50311069596631E+00
1.08235954046474E+01 1.07881452201852E+01 6.97670886875903E+00
-7.74451155133769E-21 3.60456506411660E+00 4.00692354349730E+00
-7.74451155133769E-21 1.08332244978649E+01 4.31570423809602E+00
7.21573026976491E+00 3.60456506411660E+00 4.00692354349730E+00
7.21573026976491E+00 1.08332244978649E+01 4.31570423809602E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17272782833275E+00 -1.72453770081259E-01 -1.03099351337911E-01
2.17272782833275E+00 -1.72453770081259E-01 -1.03099351337911E-01
-2.17151590134031E+00 7.39854838057485E+00 -1.04947222015492E-01
2.17151590134031E+00 7.39854838057485E+00 -1.04947222015492E-01
5.04300244143215E+00 -1.72453770081259E-01 -1.03099351337911E-01
9.38845809809767E+00 -1.72453770081259E-01 -1.03099351337911E-01
5.04421436842459E+00 7.39854838057485E+00 -1.04947222015492E-01
9.38724617110521E+00 7.39854838057485E+00 -1.04947222015492E-01
Cartesian forces (hart/bohr); max,rms= 1.35821E-04 5.18349E-05 (free atoms)
1.88774432650495E-23 -1.28924698951975E-04 -8.45498382423028E-05
1.88774432650495E-23 -3.67404371569607E-05 1.35820757077422E-04
1.88774432650495E-23 -1.28924698951975E-04 -8.45498382423028E-05
1.88774432650495E-23 -3.67404371569607E-05 1.35820757077422E-04
1.88774432650495E-23 1.05739344663821E-04 -6.98438601616462E-05
1.88774432650495E-23 7.83218115560696E-05 -1.29418854015960E-05
1.88774432650495E-23 1.05739344663821E-04 -6.98438601616462E-05
1.88774432650495E-23 7.83218115560696E-05 -1.29418854015960E-05
1.88774432650495E-23 -1.79510646336154E-05 2.09761428833116E-05
1.88774432650495E-23 6.79902475035443E-05 -9.75172495842990E-05
1.88774432650495E-23 -1.79510646336154E-05 2.09761428833116E-05
1.88774432650495E-23 6.79902475035443E-05 -9.75172495842990E-05
1.88774432650495E-23 -4.16591499872764E-05 -4.46374690484765E-05
1.88774432650495E-23 6.03171800554168E-05 6.61588903916306E-06
1.88774432650495E-23 -4.16591499872764E-05 -4.46374690484765E-05
1.88774432650495E-23 6.03171800554168E-05 6.61588903916306E-06
1.88774432650495E-23 -1.23903799691611E-02 -1.82294385853803E-04
1.88774432650495E-23 1.22831104146417E-02 3.52983341303003E-04
1.88774432650495E-23 -1.23903799691611E-02 -1.82294385853803E-04
1.88774432650495E-23 1.22831104146417E-02 3.52983341303003E-04
-9.18634720299450E-06 4.96888191122263E-05 -1.37036060014984E-06
9.18634720299450E-06 4.96888191122263E-05 -1.37036060014984E-06
2.00812890280452E-06 -3.96006583770650E-05 -1.09353604052383E-05
-2.00812890280452E-06 -3.96006583770650E-05 -1.09353604052383E-05
-9.18634720299450E-06 4.96888191122263E-05 -1.37036060014984E-06
9.18634720299450E-06 4.96888191122263E-05 -1.37036060014984E-06
2.00812890280452E-06 -3.96006583770650E-05 -1.09353604052383E-05
-2.00812890280452E-06 -3.96006583770650E-05 -1.09353604052383E-05
At the end of Broyden step 48, total energy= -9.30735716276117E+01 Ha.
BROYDEN STEP NUMBER 49
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073571292607 -9.307E+01 3.580E-09 1.026E-02 1.525E-04
2.022E-04
ETOT 2 -93.073572504682 -1.212E-06 9.793E-10 2.046E-04 1.599E-04
1.599E-04
ETOT 3 -93.073572527394 -2.271E-08 4.369E-10 8.225E-06 9.748E-06
1.605E-04
ETOT 4 -93.073572528130 -7.351E-10 1.018E-10 2.399E-06 3.483E-06
1.605E-04
ETOT 5 -93.073572528359 -2.291E-10 6.054E-11 9.357E-08 8.020E-07
1.606E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 8.020E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.50234098E-05 sigma(3 2)= 2.38899529E-08
sigma(2 2)= 4.57930464E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.53456202E-08 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
4.07916266692666E-21 2.30983982623212E+00 1.07146004526139E+01
4.07916266692666E-21 6.40648149119705E+00 1.21109489463032E+01
7.21573026976491E+00 2.30983982623212E+00 1.07146004526139E+01
7.21573026976491E+00 6.40648149119705E+00 1.21109489463032E+01
3.60786513488245E+00 1.99901761790413E-01 9.32094440969473E+00
3.60786513488245E+00 7.04270220582695E+00 9.46518434532267E+00
1.08235954046474E+01 1.99901761790413E-01 9.32094440969473E+00
1.08235954046474E+01 7.04270220582695E+00 9.46518434532267E+00
3.60786513488245E+00 3.76530876028550E+00 6.50317868283918E+00
3.60786513488245E+00 1.07887798308230E+01 6.97655556905938E+00
1.08235954046474E+01 3.76530876028550E+00 6.50317868283918E+00
1.08235954046474E+01 1.07887798308230E+01 6.97655556905938E+00
4.07916266692666E-21 3.60480867786482E+00 4.00733337279235E+00
4.07916266692666E-21 1.08331981418705E+01 4.31499646930459E+00
7.21573026976491E+00 3.60480867786482E+00 4.00733337279235E+00
7.21573026976491E+00 1.08331981418705E+01 4.31499646930459E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17258605190541E+00 -1.71304072435806E-01 -1.03306809018836E-01
2.17258605190542E+00 -1.71304072435806E-01 -1.03306809018836E-01
-2.17119018674957E+00 7.39801554773517E+00 -1.05427024262990E-01
2.17119018674957E+00 7.39801554773517E+00 -1.05427024262990E-01
5.04314421785949E+00 -1.71304072435805E-01 -1.03306809018836E-01
9.38831632167033E+00 -1.71304072435805E-01 -1.03306809018836E-01
5.04454008301534E+00 7.39801554773517E+00 -1.05427024262990E-01
9.38692045651447E+00 7.39801554773517E+00 -1.05427024262990E-01
Cartesian forces (hart/bohr); max,rms= 1.60604E-04 5.56618E-05 (free atoms)
6.44905456144021E-23 -1.16855131365328E-04 -4.88245782937510E-05
6.44905456144021E-23 -3.69309228190331E-05 1.22723010042792E-04
6.44905456144021E-23 -1.16855131365328E-04 -4.88245782937510E-05
6.44905456144021E-23 -3.69309228190331E-05 1.22723010042792E-04
6.44905456144021E-23 1.24489845694216E-04 -3.60797760097093E-05
6.44905456144021E-23 2.35974156247814E-05 -4.86165952201004E-05
6.44905456144021E-23 1.24489845694216E-04 -3.60797760097093E-05
6.44905456144021E-23 2.35974156247814E-05 -4.86165952201004E-05
6.44905456144021E-23 -1.71539833222194E-05 5.21528276421874E-05
6.44905456144021E-23 5.57298763545565E-05 -1.60603946213559E-04
6.44905456144021E-23 -1.71539833222194E-05 5.21528276421874E-05
6.44905456144021E-23 5.57298763545565E-05 -1.60603946213559E-04
6.44905456144021E-23 -4.18509981454352E-05 -9.12334880906544E-05
6.44905456144021E-23 6.08854999478135E-05 7.92769103548647E-05
6.44905456144021E-23 -4.18509981454352E-05 -9.12334880906544E-05
6.44905456144021E-23 6.08854999478135E-05 7.92769103548647E-05
6.44905456144021E-23 -1.23167328564687E-02 -1.68469958654488E-04
6.44905456144021E-23 1.22436914626840E-02 3.04142019073278E-04
6.44905456144021E-23 -1.23167328564687E-02 -1.68469958654488E-04
6.44905456144021E-23 1.22436914626840E-02 3.04142019073278E-04
-2.23744839233959E-05 4.37831789969154E-05 -1.58522081933276E-06
2.23744839233959E-05 4.37831789969154E-05 -1.58522081933276E-06
-1.27312652890396E-05 -3.32182830892610E-05 -6.47991496097095E-07
1.27312652890396E-05 -3.32182830892610E-05 -6.47991496097095E-07
-2.23744839233959E-05 4.37831789969154E-05 -1.58522081933276E-06
2.23744839233959E-05 4.37831789969154E-05 -1.58522081933276E-06
-1.27312652890396E-05 -3.32182830892610E-05 -6.47991496097095E-07
1.27312652890396E-05 -3.32182830892610E-05 -6.47991496097095E-07
At the end of Broyden step 49, total energy= -9.30735725283587E+01 Ha.
BROYDEN STEP NUMBER 50
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073571978742 -9.307E+01 3.319E-09 1.050E-02 1.644E-04
2.082E-04
ETOT 2 -93.073573280110 -1.301E-06 9.528E-10 1.891E-04 1.745E-04
1.696E-04
ETOT 3 -93.073573303619 -2.351E-08 4.646E-10 6.485E-06 9.588E-06
1.699E-04
ETOT 4 -93.073573304330 -7.109E-10 9.207E-11 1.682E-06 3.718E-06
1.698E-04
ETOT 5 -93.073573304531 -2.012E-10 5.662E-11 4.696E-08 8.074E-07
1.698E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 8.074E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.49910415E-05 sigma(3 2)= 5.09601103E-08
sigma(2 2)= 4.57580388E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.39969002E-08 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
5.11940113273357E-21 2.30962078084072E+00 1.07133408359232E+01
5.11940113273357E-21 6.40582356667802E+00 1.21123231150536E+01
7.21573026976491E+00 2.30962078084072E+00 1.07133408359232E+01
7.21573026976491E+00 6.40582356667802E+00 1.21123231150536E+01
3.60786513488245E+00 2.00552386091272E-01 9.31957647680379E+00
3.60786513488245E+00 7.04415572140078E+00 9.46608567138620E+00
1.08235954046474E+01 2.00552386091272E-01 9.31957647680379E+00
1.08235954046474E+01 7.04415572140078E+00 9.46608567138620E+00
3.60786513488245E+00 3.76695599347813E+00 6.50333732103710E+00
3.60786513488245E+00 1.07894553448807E+01 6.97594153045429E+00
1.08235954046474E+01 3.76695599347813E+00 6.50333732103710E+00
1.08235954046474E+01 1.07894553448807E+01 6.97594153045429E+00
5.11940113273357E-21 3.60496221945116E+00 4.00755689997452E+00
5.11940113273357E-21 1.08332847919097E+01 4.31416128115523E+00
7.21573026976491E+00 3.60496221945116E+00 4.00755689997452E+00
7.21573026976491E+00 1.08332847919097E+01 4.31416128115523E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17252725568045E+00 -1.70128803680508E-01 -1.03439314458236E-01
2.17252725568045E+00 -1.70128803680508E-01 -1.03439314458236E-01
-2.17093064340205E+00 7.39725061629457E+00 -1.05852762450666E-01
2.17093064340205E+00 7.39725061629457E+00 -1.05852762450666E-01
5.04320301408446E+00 -1.70128803680508E-01 -1.03439314458236E-01
9.38825752544536E+00 -1.70128803680508E-01 -1.03439314458236E-01
5.04479962636286E+00 7.39725061629457E+00 -1.05852762450666E-01
9.38666091316695E+00 7.39725061629457E+00 -1.05852762450666E-01
Cartesian forces (hart/bohr); max,rms= 1.69807E-04 4.99965E-05 (free atoms)
2.20266380256978E-22 -5.30531658425358E-05 -8.47294447885267E-06
2.20266380256978E-22 -2.82547983644859E-05 5.21862910183165E-05
2.20266380256978E-22 -5.30531658425358E-05 -8.47294447885267E-06
2.20266380256978E-22 -2.82547983644859E-05 5.21862910183165E-05
2.20266380256978E-22 9.66692830692044E-05 -1.90996014121379E-05
2.20266380256978E-22 -2.67809623231062E-05 -3.62024942682391E-05
2.20266380256978E-22 9.66692830692045E-05 -1.90996014121379E-05
2.20266380256978E-22 -2.67809623231062E-05 -3.62024942682391E-05
2.20266380256978E-22 -1.12495619242673E-05 5.56923778336937E-05
2.20266380256978E-22 2.75248198459716E-05 -1.69806891954144E-04
2.20266380256978E-22 -1.12495619242673E-05 5.56923778336937E-05
2.20266380256978E-22 2.75248198459716E-05 -1.69806891954144E-04
2.20266380256978E-22 -3.41307972660990E-05 -9.75158565743643E-05
2.20266380256978E-22 4.77015593205039E-05 1.38498616505114E-04
2.20266380256978E-22 -3.41307972660990E-05 -9.75158565743643E-05
2.20266380256978E-22 4.77015593205039E-05 1.38498616505114E-04
2.20266380256978E-22 -1.22448502537290E-02 -1.77280365319632E-04
2.20266380256978E-22 1.22034121363207E-02 2.53734124199822E-04
2.20266380256978E-22 -1.22448502537290E-02 -1.77280365319632E-04
2.20266380256978E-22 1.22034121363207E-02 2.53734124199822E-04
-2.95623228111262E-05 3.63126505917451E-05 -3.46458023079737E-06
2.95623228111262E-05 3.63126505917451E-05 -3.46458023079737E-06
-2.38164011997019E-05 -2.48067801451957E-05 7.59795245600895E-06
2.38164011997019E-05 -2.48067801451957E-05 7.59795245600895E-06
-2.95623228111262E-05 3.63126505917451E-05 -3.46458023079737E-06
2.95623228111262E-05 3.63126505917451E-05 -3.46458023079737E-06
-2.38164011997019E-05 -2.48067801451957E-05 7.59795245600895E-06
2.38164011997019E-05 -2.48067801451957E-05 7.59795245600895E-06
At the end of Broyden step 50, total energy= -9.30735733045309E+01 Ha.
BROYDEN STEP NUMBER 51
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073573305065 -9.307E+01 9.869E-10 2.590E-03 8.219E-05
1.474E-04
ETOT 2 -93.073573657801 -3.527E-07 1.955E-10 4.582E-05 8.993E-05
1.328E-04
ETOT 3 -93.073573664041 -6.240E-09 1.034E-10 1.407E-06 4.922E-06
1.356E-04
ETOT 4 -93.073573664220 -1.791E-10 1.671E-11 2.481E-07 1.754E-06
1.353E-04
At SCF step 4, forces are converged :
for the second time, max diff in force= 1.754E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.49624797E-05 sigma(3 2)= 2.56222739E-08
sigma(2 2)= 4.57313208E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.92755592E-08 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
4.61683472422414E-21 2.30900729747245E+00 1.07130135537137E+01
4.61683472422414E-21 6.40508647082876E+00 1.21132993251230E+01
7.21573026976491E+00 2.30900729747245E+00 1.07130135537137E+01
7.21573026976491E+00 6.40508647082876E+00 1.21132993251230E+01
3.60786513488245E+00 2.00793003759892E-01 9.31895488782345E+00
3.60786513488245E+00 7.04461812634269E+00 9.46633269705721E+00
1.08235954046474E+01 2.00793003759892E-01 9.31895488782345E+00
1.08235954046474E+01 7.04461812634269E+00 9.46633269705721E+00
3.60786513488245E+00 3.76746842900793E+00 6.50349093597659E+00
3.60786513488245E+00 1.07897904105830E+01 6.97527712233791E+00
1.08235954046474E+01 3.76746842900793E+00 6.50349093597659E+00
1.08235954046474E+01 1.07897904105830E+01 6.97527712233791E+00
4.61683472422414E-21 3.60495111632296E+00 4.00748287998325E+00
4.61683472422414E-21 1.08334258233561E+01 4.31380707801136E+00
7.21573026976491E+00 3.60495111632296E+00 4.00748287998325E+00
7.21573026976491E+00 1.08334258233561E+01 4.31380707801136E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17257788398147E+00 -1.69583577585475E-01 -1.03446728324794E-01
2.17257788398147E+00 -1.69583577585475E-01 -1.03446728324794E-01
-2.17088197926493E+00 7.39675231986269E+00 -1.05991137835181E-01
2.17088197926493E+00 7.39675231986269E+00 -1.05991137835181E-01
5.04315238578344E+00 -1.69583577585475E-01 -1.03446728324794E-01
9.38830815374638E+00 -1.69583577585475E-01 -1.03446728324794E-01
5.04484829049999E+00 7.39675231986269E+00 -1.05991137835181E-01
9.38661224902982E+00 7.39675231986269E+00 -1.05991137835181E-01
Cartesian forces (hart/bohr); max,rms= 1.35321E-04 3.70540E-05 (free atoms)
4.71552033484694E-22 7.31142008517727E-06 1.01355732567896E-05
4.71552033484694E-22 -1.54011382307569E-05 -1.65451731472503E-05
4.71552033484694E-22 7.31142008517727E-06 1.01355732567896E-05
4.71552033484694E-22 -1.54011382307569E-05 -1.65451731472503E-05
4.71552033484694E-22 4.74874197437159E-05 -2.22852699044308E-05
4.71552033484694E-22 -4.06896044576489E-05 1.00461968867708E-06
4.71552033484694E-22 4.74874197437159E-05 -2.22852699044308E-05
4.71552033484694E-22 -4.06896044576489E-05 1.00461968867708E-06
4.71552033484694E-22 -4.96131092644969E-06 2.92768566399319E-05
4.71552033484694E-22 3.79509948918588E-06 -1.18857698321292E-04
4.71552033484694E-22 -4.96131092644969E-06 2.92768566399319E-05
4.71552033484694E-22 3.79509948918588E-06 -1.18857698321292E-04
4.71552033484694E-22 -2.21314029787429E-05 -6.40559437952239E-05
4.71552033484694E-22 2.96628949533950E-05 1.35320852993385E-04
4.71552033484694E-22 -2.21314029787429E-05 -6.40559437952239E-05
4.71552033484694E-22 2.96628949533950E-05 1.35320852993385E-04
4.71552033484694E-22 -1.22193316787766E-02 -1.99749651568768E-04
4.71552033484694E-22 1.21897804934758E-02 2.32446288428052E-04
4.71552033484694E-22 -1.22193316787766E-02 -1.99749651568768E-04
4.71552033484694E-22 1.21897804934758E-02 2.32446288428052E-04
-2.60953598647103E-05 3.16394181369291E-05 -3.83574480122323E-06
2.60953598647103E-05 3.16394181369291E-05 -3.83574480122323E-06
-2.42718544294300E-05 -1.94005143254521E-05 1.04905176662879E-05
2.42718544294300E-05 -1.94005143254521E-05 1.04905176662879E-05
-2.60953598647103E-05 3.16394181369291E-05 -3.83574480122323E-06
2.60953598647103E-05 3.16394181369291E-05 -3.83574480122323E-06
-2.42718544294300E-05 -1.94005143254521E-05 1.04905176662879E-05
2.42718544294300E-05 -1.94005143254521E-05 1.04905176662879E-05
At the end of Broyden step 51, total energy= -9.30735736642199E+01 Ha.
BROYDEN STEP NUMBER 52
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073573756228 -9.307E+01 1.688E-10 4.028E-04 5.744E-05
1.023E-04
ETOT 2 -93.073573805767 -4.954E-08 2.005E-11 1.249E-05 2.965E-05
9.545E-05
ETOT 3 -93.073573806849 -1.082E-09 9.375E-12 6.734E-07 2.307E-06
9.608E-05
ETOT 4 -93.073573806888 -3.895E-11 1.779E-12 9.612E-08 5.605E-07
9.595E-05
At SCF step 4, forces are converged :
for the second time, max diff in force= 5.605E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.49544843E-05 sigma(3 2)= 9.26120171E-10
sigma(2 2)= 4.57196367E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.51943931E-08 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.97202427081577E-20 2.30864444928709E+00 1.07130628633563E+01
1.97202427081577E-20 6.40470599826924E+00 1.21136132098210E+01
7.21573026976491E+00 2.30864444928709E+00 1.07130628633563E+01
7.21573026976491E+00 6.40470599826924E+00 1.21136132098210E+01
3.60786513488245E+00 2.00845162660749E-01 9.31877729235375E+00
3.60786513488245E+00 7.04458200129090E+00 9.46627564833760E+00
1.08235954046474E+01 2.00845162660749E-01 9.31877729235375E+00
1.08235954046474E+01 7.04458200129090E+00 9.46627564833760E+00
3.60786513488245E+00 3.76743497973416E+00 6.50356514873633E+00
3.60786513488245E+00 1.07898725215859E+01 6.97484283543690E+00
1.08235954046474E+01 3.76743497973416E+00 6.50356514873633E+00
1.08235954046474E+01 1.07898725215859E+01 6.97484283543690E+00
1.97202427081577E-20 3.60488979616342E+00 4.00732023225568E+00
1.97202427081577E-20 1.08335347315895E+01 4.31386629814736E+00
7.21573026976491E+00 3.60488979616342E+00 4.00732023225568E+00
7.21573026976491E+00 1.08335347315895E+01 4.31386629814736E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17265022058179E+00 -1.69460858688947E-01 -1.03424246479966E-01
2.17265022058179E+00 -1.69460858688947E-01 -1.03424246479966E-01
-2.17093026975941E+00 7.39657013919716E+00 -1.05980521334421E-01
2.17093026975941E+00 7.39657013919716E+00 -1.05980521334421E-01
5.04308004918311E+00 -1.69460858688947E-01 -1.03424246479966E-01
9.38838049034672E+00 -1.69460858688947E-01 -1.03424246479966E-01
5.04480000000549E+00 7.39657013919716E+00 -1.05980521334421E-01
9.38666053952432E+00 7.39657013919716E+00 -1.05980521334421E-01
Cartesian forces (hart/bohr); max,rms= 9.59474E-05 2.56358E-05 (free atoms)
-1.09719599822212E-22 3.05955179950153E-05 1.16556429738455E-05
-1.09719599822212E-22 -4.75469460284479E-06 -4.53921605934747E-05
-1.09719599822212E-22 3.05955179950153E-05 1.16556429738455E-05
-1.09719599822212E-22 -4.75469460284479E-06 -4.53921605934747E-05
-1.09719599822212E-22 1.39993716967344E-05 -2.65302433653562E-05
-1.09719599822212E-22 -3.29458705704518E-05 2.10440872973828E-05
-1.09719599822212E-22 1.39993716967344E-05 -2.65302433653562E-05
-1.09719599822212E-22 -3.29458705704518E-05 2.10440872973828E-05
-1.09719599822212E-22 -1.33656944151584E-06 8.12526410766674E-07
-1.09719599822212E-22 -6.99198674655896E-06 -5.89789359921793E-05
-1.09719599822212E-22 -1.33656944151584E-06 8.12526410766674E-07
-1.09719599822212E-22 -6.99198674655896E-06 -5.89789359921793E-05
-1.09719599822212E-22 -1.17891261659941E-05 -3.04370308701591E-05
-1.09719599822212E-22 1.65172210028700E-05 9.59473890080210E-05
-1.09719599822212E-22 -1.17891261659941E-05 -3.04370308701591E-05
-1.09719599822212E-22 1.65172210028700E-05 9.59473890080210E-05
-1.09719599822212E-22 -1.22214544381963E-02 -2.17646247218745E-04
-1.09719599822212E-22 1.21934303816449E-02 2.29760129200425E-04
-1.09719599822212E-22 -1.22214544381963E-02 -2.17646247218745E-04
-1.09719599822212E-22 1.21934303816449E-02 2.29760129200425E-04
-1.88982695992623E-05 2.88685132987851E-05 -1.81744186938783E-06
1.88982695992623E-05 2.88685132987851E-05 -1.81744186938783E-06
-1.99477711112890E-05 -1.65034166067308E-05 1.16998634441243E-05
1.99477711112890E-05 -1.65034166067308E-05 1.16998634441243E-05
-1.88982695992623E-05 2.88685132987851E-05 -1.81744186938783E-06
1.88982695992623E-05 2.88685132987851E-05 -1.81744186938783E-06
-1.99477711112890E-05 -1.65034166067308E-05 1.16998634441243E-05
1.99477711112890E-05 -1.65034166067308E-05 1.16998634441243E-05
At the end of Broyden step 52, total energy= -9.30735738068880E+01 Ha.
BROYDEN STEP NUMBER 53
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.073573869293 -9.307E+01 4.333E-11 2.174E-04 4.798E-05
4.797E-05
ETOT 2 -93.073573889405 -2.011E-08 1.075E-11 9.874E-06 1.276E-05
4.588E-05
ETOT 3 -93.073573889726 -3.214E-10 3.444E-12 2.341E-06 1.442E-06
4.607E-05
ETOT 4 -93.073573890028 -3.024E-10 1.783E-12 1.447E-07 9.289E-07
4.589E-05
At SCF step 4, forces are converged :
for the second time, max diff in force= 9.289E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.49617302E-05 sigma(3 2)= -6.00341324E-09
sigma(2 2)= 4.57174346E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.90514620E-08 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-1.84021444556881E-20 2.30860006483776E+00 1.07131236692092E+01
-1.84021444556881E-20 6.40462354541718E+00 1.21135980379609E+01
7.21573026976491E+00 2.30860006483776E+00 1.07131236692092E+01
7.21573026976491E+00 6.40462354541718E+00 1.21135980379609E+01
3.60786513488245E+00 2.00919087425344E-01 9.31869843387873E+00
3.60786513488245E+00 7.04451285355097E+00 9.46622947023632E+00
1.08235954046474E+01 2.00919087425344E-01 9.31869843387873E+00
1.08235954046474E+01 7.04451285355097E+00 9.46622947023632E+00
3.60786513488245E+00 3.76737474646419E+00 6.50359919622337E+00
3.60786513488245E+00 1.07899002119025E+01 6.97459728869291E+00
1.08235954046474E+01 3.76737474646419E+00 6.50359919622337E+00
1.08235954046474E+01 1.07899002119025E+01 6.97459728869291E+00
-1.84021444556881E-20 3.60483873082870E+00 4.00718932257700E+00
-1.84021444556881E-20 1.08336152526182E+01 4.31411187577556E+00
7.21573026976491E+00 3.60483873082870E+00 4.00718932257700E+00
7.21573026976491E+00 1.08336152526182E+01 4.31411187577556E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17271201857497E+00 -1.69401691960012E-01 -1.03418975294101E-01
2.17271201857497E+00 -1.69401691960012E-01 -1.03418975294101E-01
-2.17099115776092E+00 7.39652002382446E+00 -1.05944306699570E-01
2.17099115776092E+00 7.39652002382446E+00 -1.05944306699570E-01
5.04301825118994E+00 -1.69401691960012E-01 -1.03418975294101E-01
9.38844228833987E+00 -1.69401691960012E-01 -1.03418975294101E-01
5.04473911200399E+00 7.39652002382446E+00 -1.05944306699570E-01
9.38672142752582E+00 7.39652002382446E+00 -1.05944306699570E-01
Cartesian forces (hart/bohr); max,rms= 4.58921E-05 1.66854E-05 (free atoms)
1.18641333571891E-22 2.83234717766630E-05 7.11558438315931E-06
1.18641333571891E-22 3.02514530634285E-06 -4.58920930954481E-05
1.18641333571891E-22 2.83234717766630E-05 7.11558438315931E-06
1.18641333571891E-22 3.02514530634285E-06 -4.58920930954481E-05
1.18641333571891E-22 -2.95784902039881E-06 -2.49853757587937E-05
1.18641333571891E-22 -2.07954794230947E-05 1.97065139443032E-05
1.18641333571891E-22 -2.95784902039881E-06 -2.49853757587937E-05
1.18641333571891E-22 -2.07954794230947E-05 1.97065139443032E-05
1.18641333571891E-22 1.27591255381067E-06 -2.09330560390501E-05
1.18641333571891E-22 -9.99061670291323E-06 -8.21370789506284E-06
1.18641333571891E-22 1.27591255381067E-06 -2.09330560390501E-05
1.18641333571891E-22 -9.99061670291323E-06 -8.21370789506284E-06
1.18641333571891E-22 -2.63842160769223E-06 -7.41278611496197E-06
1.18641333571891E-22 7.21213770521474E-06 4.39411036221763E-05
1.18641333571891E-22 -2.63842160769223E-06 -7.41278611496197E-06
1.18641333571891E-22 7.21213770521474E-06 4.39411036221763E-05
1.18641333571891E-22 -1.22316612287526E-02 -2.27585214611748E-04
1.18641333571891E-22 1.22034147724549E-02 2.34427273587586E-04
1.18641333571891E-22 -1.22316612287526E-02 -2.27585214611748E-04
1.18641333571891E-22 1.22034147724549E-02 2.34427273587586E-04
-1.13821875227720E-05 2.71727691575589E-05 1.85630432073449E-06
1.13821875227720E-05 2.71727691575589E-05 1.85630432073449E-06
-1.46322687885047E-05 -1.47766913026415E-05 1.30595746681851E-05
1.46322687885047E-05 -1.47766913026415E-05 1.30595746681851E-05
-1.13821875227720E-05 2.71727691575589E-05 1.85630432073449E-06
1.13821875227720E-05 2.71727691575589E-05 1.85630432073449E-06
-1.46322687885047E-05 -1.47766913026415E-05 1.30595746681851E-05
1.46322687885047E-05 -1.47766913026415E-05 1.30595746681851E-05
At the end of Broyden step 53, total energy= -9.30735738900285E+01 Ha.
At Broyd/MD step 53, gradients are converged :
max grad (force/stress) = 4.5892E-05 < tolmxf= 5.0000E-05 ha/bohr (free
atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 7.3944E-13; max= 1.7832E-12
0.2500 0.2500 0.0000 1 1.78321E-12 kpt; spin; max resid(k); each
band:
9.01E-13 8.50E-13 7.28E-13 1.24E-12 5.37E-13 1.16E-12 7.13E-13 1.17E-12
6.18E-13 1.20E-12 6.85E-13 9.72E-13 1.32E-12 9.57E-13 1.08E-12 1.78E-12
4.22E-13 5.53E-13 9.08E-13 6.09E-13 1.55E-12 7.86E-13 6.57E-13 8.91E-13
8.34E-13 7.23E-13 5.41E-13 8.25E-13 5.62E-13 7.24E-13 7.11E-13 5.21E-13
7.04E-13 7.44E-13 7.81E-13 3.07E-13 8.57E-13 4.01E-13 1.14E-12 6.64E-13
4.90E-13 6.90E-13 2.98E-13 4.07E-13 2.10E-13 2.91E-13 2.58E-13 3.63E-13
3.72E-13 4.28E-13 4.67E-13 9.27E-13 6.32E-13 7.56E-13 7.46E-13
reduced coordinates (array xred) for 28 atoms
0.000000000000 0.159969953042 0.371262475553
0.000000000000 0.443795936515 0.419795806927
0.500000000000 0.159969953042 0.371262475553
0.500000000000 0.443795936515 0.419795806927
0.250000000000 0.013922297530 0.322938776431
0.250000000000 0.488135822030 0.328051453132
0.750000000000 0.013922297530 0.322938776431
0.750000000000 0.488135822030 0.328051453132
0.250000000000 0.261052908411 0.225381729190
0.250000000000 0.747665157130 0.241704131805
0.750000000000 0.261052908411 0.225381729190
0.750000000000 0.747665157130 0.241704131805
0.000000000000 0.249790291215 0.138868837311
0.000000000000 0.750694305884 0.149505214750
0.500000000000 0.249790291215 0.138868837311
0.500000000000 0.750694305884 0.149505214750
0.000000000000 0.000000000000 0.056968284010
0.000000000000 0.500000000000 0.056968284010
0.500000000000 0.000000000000 0.056968284010
0.500000000000 0.500000000000 0.056968284010
-0.150553855074 -0.011738360888 -0.003583976623
0.150553855074 -0.011738360888 -0.003583976623
-0.150434611370 0.512527474511 -0.003671491788
0.150434611370 0.512527474511 -0.003671491788
0.349446144926 -0.011738360888 -0.003583976623
0.650553855074 -0.011738360888 -0.003583976623
0.349565388630 0.512527474511 -0.003671491788
0.650434611370 0.512527474511 -0.003671491788
rms dE/dt= 3.8505E-02; max dE/dt= 1.7652E-01; dE/dt below (all hartree)
1 0.000000000000 -0.000408754864 -0.000205602764
2 0.000000000000 -0.000043663063 0.001323983019
3 0.000000000000 -0.000408754864 -0.000205602764
4 0.000000000000 -0.000043663063 0.001323983019
5 0.000000000000 0.000042680283 0.000720700266
6 0.000000000000 0.000300103342 -0.000568925734
7 0.000000000000 0.000042680283 0.000720700266
8 0.000000000000 0.000300103342 -0.000568925734
9 0.000000000000 -0.000018419080 0.000603766816
10 0.000000000000 0.000144173392 0.000236738207
11 0.000000000000 -0.000018419080 0.000603766816
12 0.000000000000 0.000144173392 0.000236738207
13 0.000000000000 0.000038070479 0.000213626865
14 0.000000000000 -0.000104087479 -0.001268237335
15 0.000000000000 0.000038070479 0.000213626865
16 0.000000000000 -0.000104087479 -0.001268237335
17 0.000000000000 0.176520730557 0.006566906850
18 0.000000000000 -0.176113104535 -0.006764892749
19 0.000000000000 0.176520730557 0.006566906850
20 0.000000000000 -0.176113104535 -0.006764892749
21 0.000164261590 -0.000392148544 -0.000053841351
22 -0.000164261590 -0.000392148544 -0.000053841351
23 0.000211165010 0.000213243439 -0.000377122126
24 -0.000211165010 0.000213243439 -0.000377122126
25 0.000164261590 -0.000392148544 -0.000053841351
26 -0.000164261590 -0.000392148544 -0.000053841351
27 0.000211165010 0.000213243439 -0.000377122126
28 -0.000211165010 0.000213243439 -0.000377122126
cartesian coordinates (angstrom) at end:
1 0.00000000000000 1.22165853739205 5.66914087544477
2 0.00000000000000 3.38918080797631 6.41023999219651
3 3.81840000000000 1.22165853739205 5.66914087544477
4 3.81840000000000 3.38918080797631 6.41023999219651
5 1.90920000000000 0.10632180177793 4.93124282222953
6 1.90920000000000 3.72779564567557 5.00931288418684
7 5.72760000000000 0.10632180177793 4.93124282222953
8 5.72760000000000 3.72779564567557 5.00931288418684
9 1.90920000000000 1.99360885095384 3.44155646655961
10 1.90920000000000 5.70976927197017 3.69079792224726
11 5.72760000000000 1.99360885095384 3.44155646655961
12 5.72760000000000 5.70976927197017 3.69079792224726
13 0.00000000000000 1.90759849595164 2.12051325885086
14 0.00000000000000 5.73290227517680 2.28292967871679
15 3.81840000000000 1.90759849595164 2.12051325885086
16 3.81840000000000 5.73290227517680 2.28292967871679
17 0.00000000000000 0.00000000000000 0.86990000000000
18 0.00000000000000 3.81840000000000 0.86990000000000
19 3.81840000000000 0.00000000000000 0.86990000000000
20 3.81840000000000 3.81840000000000 0.86990000000000
21 -1.14974968042936 -0.08964351443270 -0.05472696463138
22 1.14974968042936 -0.08964351443270 -0.05472696463138
23 -1.14883904010791 3.91406981734248 -0.05606331245456
24 1.14883904010791 3.91406981734248 -0.05606331245456
25 2.66865031957064 -0.08964351443270 -0.05472696463138
26 4.96814968042936 -0.08964351443270 -0.05472696463138
27 2.66956095989209 3.91406981734248 -0.05606331245456
28 4.96723904010791 3.91406981734248 -0.05606331245456
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00002832347178 0.00000711558438
2 0.00000000000000 0.00000302514531 -0.00004589209310
3 0.00000000000000 0.00002832347178 0.00000711558438
4 0.00000000000000 0.00000302514531 -0.00004589209310
5 0.00000000000000 -0.00000295784902 -0.00002498537576
6 0.00000000000000 -0.00002079547942 0.00001970651394
7 0.00000000000000 -0.00000295784902 -0.00002498537576
8 0.00000000000000 -0.00002079547942 0.00001970651394
9 0.00000000000000 0.00000127591255 -0.00002093305604
10 0.00000000000000 -0.00000999061670 -0.00000821370790
11 0.00000000000000 0.00000127591255 -0.00002093305604
12 0.00000000000000 -0.00000999061670 -0.00000821370790
13 0.00000000000000 -0.00000263842161 -0.00000741278611
14 0.00000000000000 0.00000721213771 0.00004394110362
15 0.00000000000000 -0.00000263842161 -0.00000741278611
16 0.00000000000000 0.00000721213771 0.00004394110362
17 0.00000000000000 -0.01223166122875 -0.00022758521461
18 0.00000000000000 0.01220341477245 0.00023442727359
19 0.00000000000000 -0.01223166122875 -0.00022758521461
20 0.00000000000000 0.01220341477245 0.00023442727359
21 -0.00001138218752 0.00002717276916 0.00000185630432
22 0.00001138218752 0.00002717276916 0.00000185630432
23 -0.00001463226879 -0.00001477669130 0.00001305957467
24 0.00001463226879 -0.00001477669130 0.00001305957467
25 -0.00001138218752 0.00002717276916 0.00000185630432
26 0.00001138218752 0.00002717276916 0.00000185630432
27 -0.00001463226879 -0.00001477669130 0.00001305957467
28 0.00001463226879 -0.00001477669130 0.00001305957467
frms,max,avg= 1.6685389E-05 4.5892093E-05 0.000E+00 4.018E-10 9.564E-09
h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00145645133170 0.00036589802382
2 0.00000000000000 0.00015555921056 -0.00235986607258
3 0.00000000000000 0.00145645133170 0.00036589802382
4 0.00000000000000 0.00015555921056 -0.00235986607258
5 0.00000000000000 -0.00015209869675 -0.00128479955014
6 0.00000000000000 -0.00106934643952 0.00101334958877
7 0.00000000000000 -0.00015209869675 -0.00128479955014
8 0.00000000000000 -0.00106934643952 0.00101334958877
9 0.00000000000000 0.00006561005490 -0.00107642091284
10 0.00000000000000 -0.00051373811502 -0.00042236579951
11 0.00000000000000 0.00006561005490 -0.00107642091284
12 0.00000000000000 -0.00051373811502 -0.00042236579951
13 0.00000000000000 -0.00013567308042 -0.00038118074980
14 0.00000000000000 0.00037086299476 0.00225954217024
15 0.00000000000000 -0.00013567308042 -0.00038118074980
16 0.00000000000000 0.00037086299476 0.00225954217024
17 0.00000000000000 -0.62897724636283 -0.01170290109596
18 0.00000000000000 0.62752475532589 0.01205473387923
19 0.00000000000000 -0.62897724636283 -0.01170290109596
20 0.00000000000000 0.62752475532589 0.01205473387923
21 -0.00058529555649 0.00139727982987 0.00009545499652
22 0.00058529555649 0.00139727982987 0.00009545499652
23 -0.00075242143798 -0.00075984794151 0.00067155026287
24 0.00075242143798 -0.00075984794151 0.00067155026287
25 -0.00058529555649 0.00139727982987 0.00009545499652
26 0.00058529555649 0.00139727982987 0.00009545499652
27 -0.00075242143798 -0.00075984794151 0.00067155026287
28 0.00075242143798 -0.00075984794151 0.00067155026287
frms,max,avg= 8.5799709E-04 2.3598661E-03 0.000E+00 2.066E-08 4.918E-07
e/A
length scales= 7.215730269765 7.215730269765 28.855929092364 bohr
= 3.818400000000 3.818400000000 15.269900000000 angstroms
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 55, wtk= 1.00000, kpt= 0.2500 0.2500 0.0000 (reduced
coord)
-0.42751 -0.38785 -0.38574 -0.37077 -0.35424 -0.33836 -0.33640
-0.31476
-0.31391 -0.30354 -0.30269 -0.27502 -0.25078 -0.24034 -0.23180
-0.22244
-0.22082 -0.20274 -0.18489 -0.18387 -0.16916 -0.15807 -0.14510
-0.13359
-0.13261 -0.12473 -0.12121 -0.10885 -0.10356 -0.10337 -0.09000
-0.08962
-0.08581 -0.08000 -0.07290 -0.06923 -0.06403 -0.05948 -0.05690
-0.05463
-0.04595 -0.03443 -0.03406 -0.00672 0.01980 0.04220 0.05504
0.07035
0.07422 0.07949 0.08481 0.09144 0.09394 0.10230 0.10525
,Min el dens= 1.7148E-07 el/bohr^3 at reduced coord. 0.2222 0.9074 0.7222
, next min= 1.7148E-07 el/bohr^3 at reduced coord. 0.2778 0.9074 0.7222
,Max el dens= 2.2257E-01 el/bohr^3 at reduced coord. 0.8519 0.5185 0.0000
, next max= 2.2257E-01 el/bohr^3 at reduced coord. 0.6481 0.5185 0.0000
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 3.40888226752555E+01
Hartree energy = 1.52707687280603E+02
XC energy =-3.77870651139169E+01
Ewald energy = 7.66228012759093E+01
PspCore energy = 4.24838685621700E-01
Loc. psp. energy=-3.38140570624046E+02
NL psp energy= 1.90099119305447E+01
>>>>>>>>> Etotal=-9.30735738900285E+01
Other information on the energy :
Total energy(eV)=-2.53266070352979E+03 ; Band energy (Ha)=
-1.5984933056E+01
--------------------------------------------------------------------------------
rms coord change= 1.1331E-02 atom, delta coord (reduced):
1 0.000000000000 0.042119544494 -0.032793870592
2 0.000000000000 0.022362875547 -0.023553527384
3 0.000000000000 0.042119544494 -0.032793870592
4 0.000000000000 0.022362875547 -0.023553527384
5 0.000000000000 0.013922297530 0.000742822299
6 0.000000000000 -0.011864177970 0.005855499000
7 0.000000000000 0.013922297530 0.000742822299
8 0.000000000000 -0.011864177970 0.005855499000
9 0.000000000000 0.011052908411 -0.008405001568
10 0.000000000000 -0.002334842870 0.007917401047
11 0.000000000000 0.011052908411 -0.008405001568
12 0.000000000000 -0.002334842870 0.007917401047
13 0.000000000000 -0.000209708785 -0.006508670073
14 0.000000000000 0.000694305884 0.004127707367
15 0.000000000000 -0.000209708785 -0.006508670073
16 0.000000000000 0.000694305884 0.004127707367
17 0.000000000000 0.000000000000 0.000000000000
18 0.000000000000 0.000000000000 0.000000000000
19 0.000000000000 0.000000000000 0.000000000000
20 0.000000000000 0.000000000000 0.000000000000
21 0.006187188295 -0.011738360888 -0.003583976623
22 -0.006187188295 -0.011738360888 -0.003583976623
23 0.006306431999 0.012527474511 -0.003671491788
24 -0.006306431999 0.012527474511 -0.003671491788
25 0.006187188295 -0.011738360888 -0.003583976623
26 -0.006187188295 -0.011738360888 -0.003583976623
27 0.006306431999 0.012527474511 -0.003671491788
28 -0.006306431999 0.012527474511 -0.003671491788
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.49617302E-05 sigma(3 2)= -6.00341324E-09
sigma(2 2)= 4.57174346E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.90514620E-08 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 8.9884E-02
GPa]
- sigma(1 1)= -1.61702961E+00 sigma(3 2)= -1.76626480E-04
- sigma(2 2)= 1.34505310E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.32577385E-03 sigma(2 1)= 0.00000000E+00
== END DATASET(S)
==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.2157302698E+00 7.2157302698E+00 2.8855929092E+01 Bohr
amu 1.00000000E+00 1.00000000E+00
diecut 2.30000000E+00 Hartree
diemac 1.20000000E+01
diemix 5.00000000E-01
ecut 1.65371967E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal -9.3073573890E+01
fcart 1.1864133357E-22 2.8323471777E-05 7.1155843832E-06
1.1864133357E-22 3.0251453063E-06 -4.5892093095E-05
1.1864133357E-22 2.8323471777E-05 7.1155843832E-06
1.1864133357E-22 3.0251453063E-06 -4.5892093095E-05
1.1864133357E-22 -2.9578490204E-06 -2.4985375759E-05
1.1864133357E-22 -2.0795479423E-05 1.9706513944E-05
1.1864133357E-22 -2.9578490204E-06 -2.4985375759E-05
1.1864133357E-22 -2.0795479423E-05 1.9706513944E-05
1.1864133357E-22 1.2759125538E-06 -2.0933056039E-05
1.1864133357E-22 -9.9906167029E-06 -8.2137078951E-06
1.1864133357E-22 1.2759125538E-06 -2.0933056039E-05
1.1864133357E-22 -9.9906167029E-06 -8.2137078951E-06
1.1864133357E-22 -2.6384216077E-06 -7.4127861150E-06
1.1864133357E-22 7.2121377052E-06 4.3941103622E-05
1.1864133357E-22 -2.6384216077E-06 -7.4127861150E-06
1.1864133357E-22 7.2121377052E-06 4.3941103622E-05
1.1864133357E-22 -1.2231661229E-02 -2.2758521461E-04
1.1864133357E-22 1.2203414772E-02 2.3442727359E-04
1.1864133357E-22 -1.2231661229E-02 -2.2758521461E-04
1.1864133357E-22 1.2203414772E-02 2.3442727359E-04
-1.1382187523E-05 2.7172769158E-05 1.8563043207E-06
1.1382187523E-05 2.7172769158E-05 1.8563043207E-06
-1.4632268789E-05 -1.4776691303E-05 1.3059574668E-05
1.4632268789E-05 -1.4776691303E-05 1.3059574668E-05
-1.1382187523E-05 2.7172769158E-05 1.8563043207E-06
1.1382187523E-05 2.7172769158E-05 1.8563043207E-06
-1.4632268789E-05 -1.4776691303E-05 1.3059574668E-05
1.4632268789E-05 -1.4776691303E-05 1.3059574668E-05
iatfix 17 18 19 20
ionmov 2
iprcel 45
kpt 2.50000000E-01 2.50000000E-01 0.00000000E+00
kptrlen 2.88629211E+01
kptopt 1
kptrlatt 2 0 0 0 2 0 0 0 1
P mkmem 1
natfix 4
natom 28
nband 55
ngfft 54 54 108
nkpt 1
nstep 60
nsym 4
ntime 60
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
rprim 2.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 2.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 0.00000000E+00
strten -5.4961730219E-05 4.5717434582E-05 7.9051462042E-08
-6.0034132395E-09 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000
toldff 5.00000000E-06
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
2 2 2 2 2 2 2 2
xangst 0.0000000000E+00 1.2216585374E+00 5.6691408754E+00
0.0000000000E+00 3.3891808080E+00 6.4102399922E+00
3.8184000000E+00 1.2216585374E+00 5.6691408754E+00
3.8184000000E+00 3.3891808080E+00 6.4102399922E+00
1.9092000000E+00 1.0632180178E-01 4.9312428222E+00
1.9092000000E+00 3.7277956457E+00 5.0093128842E+00
5.7276000000E+00 1.0632180178E-01 4.9312428222E+00
5.7276000000E+00 3.7277956457E+00 5.0093128842E+00
1.9092000000E+00 1.9936088510E+00 3.4415564666E+00
1.9092000000E+00 5.7097692720E+00 3.6907979222E+00
5.7276000000E+00 1.9936088510E+00 3.4415564666E+00
5.7276000000E+00 5.7097692720E+00 3.6907979222E+00
0.0000000000E+00 1.9075984960E+00 2.1205132589E+00
0.0000000000E+00 5.7329022752E+00 2.2829296787E+00
3.8184000000E+00 1.9075984960E+00 2.1205132589E+00
3.8184000000E+00 5.7329022752E+00 2.2829296787E+00
0.0000000000E+00 0.0000000000E+00 8.6990000000E-01
0.0000000000E+00 3.8184000000E+00 8.6990000000E-01
3.8184000000E+00 0.0000000000E+00 8.6990000000E-01
3.8184000000E+00 3.8184000000E+00 8.6990000000E-01
-1.1497496804E+00 -8.9643514433E-02 -5.4726964631E-02
1.1497496804E+00 -8.9643514433E-02 -5.4726964631E-02
-1.1488390401E+00 3.9140698173E+00 -5.6063312455E-02
1.1488390401E+00 3.9140698173E+00 -5.6063312455E-02
2.6686503196E+00 -8.9643514433E-02 -5.4726964631E-02
4.9681496804E+00 -8.9643514433E-02 -5.4726964631E-02
2.6695609599E+00 3.9140698173E+00 -5.6063312455E-02
4.9672390401E+00 3.9140698173E+00 -5.6063312455E-02
xcart 0.0000000000E+00 2.3086000648E+00 1.0713123669E+01
0.0000000000E+00 6.4046235454E+00 1.2113598038E+01
7.2157302698E+00 2.3086000648E+00 1.0713123669E+01
7.2157302698E+00 6.4046235454E+00 1.2113598038E+01
3.6078651349E+00 2.0091908743E-01 9.3186984339E+00
3.6078651349E+00 7.0445128536E+00 9.4662294702E+00
1.0823595405E+01 2.0091908743E-01 9.3186984339E+00
1.0823595405E+01 7.0445128536E+00 9.4662294702E+00
3.6078651349E+00 3.7673747465E+00 6.5035991962E+00
3.6078651349E+00 1.0789900212E+01 6.9745972887E+00
1.0823595405E+01 3.7673747465E+00 6.5035991962E+00
1.0823595405E+01 1.0789900212E+01 6.9745972887E+00
0.0000000000E+00 3.6048387308E+00 4.0071893226E+00
0.0000000000E+00 1.0833615253E+01 4.3141118758E+00
7.2157302698E+00 3.6048387308E+00 4.0071893226E+00
7.2157302698E+00 1.0833615253E+01 4.3141118758E+00
0.0000000000E+00 0.0000000000E+00 1.6438727639E+00
0.0000000000E+00 7.2157302698E+00 1.6438727639E+00
7.2157302698E+00 0.0000000000E+00 1.6438727639E+00
7.2157302698E+00 7.2157302698E+00 1.6438727639E+00
-2.1727120186E+00 -1.6940169196E-01 -1.0341897529E-01
2.1727120186E+00 -1.6940169196E-01 -1.0341897529E-01
-2.1709911578E+00 7.3965200238E+00 -1.0594430670E-01
2.1709911578E+00 7.3965200238E+00 -1.0594430670E-01
5.0430182512E+00 -1.6940169196E-01 -1.0341897529E-01
9.3884422883E+00 -1.6940169196E-01 -1.0341897529E-01
5.0447391120E+00 7.3965200238E+00 -1.0594430670E-01
9.3867214275E+00 7.3965200238E+00 -1.0594430670E-01
xred 0.0000000000E+00 1.5996995304E-01 3.7126247555E-01
0.0000000000E+00 4.4379593651E-01 4.1979580693E-01
5.0000000000E-01 1.5996995304E-01 3.7126247555E-01
5.0000000000E-01 4.4379593651E-01 4.1979580693E-01
2.5000000000E-01 1.3922297530E-02 3.2293877643E-01
2.5000000000E-01 4.8813582203E-01 3.2805145313E-01
7.5000000000E-01 1.3922297530E-02 3.2293877643E-01
7.5000000000E-01 4.8813582203E-01 3.2805145313E-01
2.5000000000E-01 2.6105290841E-01 2.2538172919E-01
2.5000000000E-01 7.4766515713E-01 2.4170413180E-01
7.5000000000E-01 2.6105290841E-01 2.2538172919E-01
7.5000000000E-01 7.4766515713E-01 2.4170413180E-01
0.0000000000E+00 2.4979029122E-01 1.3886883731E-01
0.0000000000E+00 7.5069430588E-01 1.4950521475E-01
5.0000000000E-01 2.4979029122E-01 1.3886883731E-01
5.0000000000E-01 7.5069430588E-01 1.4950521475E-01
0.0000000000E+00 0.0000000000E+00 5.6968284010E-02
0.0000000000E+00 5.0000000000E-01 5.6968284010E-02
5.0000000000E-01 0.0000000000E+00 5.6968284010E-02
5.0000000000E-01 5.0000000000E-01 5.6968284010E-02
-1.5055385507E-01 -1.1738360888E-02 -3.5839766227E-03
1.5055385507E-01 -1.1738360888E-02 -3.5839766227E-03
-1.5043461137E-01 5.1252747451E-01 -3.6714917881E-03
1.5043461137E-01 5.1252747451E-01 -3.6714917881E-03
3.4944614493E-01 -1.1738360888E-02 -3.5839766227E-03
6.5055385507E-01 -1.1738360888E-02 -3.5839766227E-03
3.4956538863E-01 5.1252747451E-01 -3.6714917881E-03
6.5043461137E-01 5.1252747451E-01 -3.6714917881E-03
znucl 14.00000 1.00000
================================================================================
- Total cpu time (s,m,h): 28422.4 473.71 7.895
- Total wall clock time (s,m,h): 28654.7 477.58 7.960
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
- routine cpu % wall % number of calls
- (-1=no count)
- fourwf(pot) 7529.570 26.5 7556.060 26.4 126500
- projbd 5723.315 20.1 5762.970 20.1 202400
- dielmt 4322.904 15.2 4328.596 15.1 85
- nonlop(apply) 3702.607 13.0 3735.295 13.0 126500
- fourwf(r->G) 1266.371 4.5 1280.188 4.5 147015
- vtowfk(ssdiag) 1045.774 3.7 1082.727 3.8 -1
- cgwf-O(npw) 725.592 2.6 724.090 2.5 -1
- nonlop(forces) 571.021 2.0 576.642 2.0 15488
- fourwf(den) 535.198 1.9 544.971 1.9 15488
- fourwf(G->r) 318.088 1.1 321.272 1.1 19998
- forces 182.323 0.6 182.129 0.6 352
- nonlop(stress) 152.569 0.5 155.184 0.5 2970
- 39 others 406.261 1.4 449.855 1.6
- subtotal 26481.593 93.2 26699.979 93.2
================================================================================
Calculation completed.
Delivered 6 WARNINGs and 1 COMMENTs to log file.
+Overall time at end (sec) : cpu= 28422.4 wall= 28654.7
Version 4.2.4 of ABINIT
(sequential version, prepared for a P6/Linux computer)
Copyright (C) 1998-2003 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~ABINIT/Infos/copyright or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~ABINIT/Infos/contributors.
Please read ~ABINIT/Infos/acknowledgments.htm for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
Starting date : Thu 10 Jun 2004.
- input file -> Si10022p2x1.in
- output file -> Si10022p2x1.outG
- root for input files -> Si10022p2x1I
- root for output files -> Si10022p2x1O
Symmetries : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 2 iscf = 5 ixc =
1
lmnmax = 2 lnmax = 2 mband = 55 mffmem =
1
P mgfft = 108 mkmem = 4 mpssoang= 3 mpw =
19311
mqgrid = 1201 natom = 28 nfft = 314928 nkpt =
4
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 4 n1xccc = 2501 ntypat = 2 occopt =
1
For the susceptibility and dielectric matrices, or tddft :
mgfft = 64 nbnd_in_blk= 7 nfft = 65536 npw =
983
================================================================================
P This job should need less than 170.429 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 64.828 Mbytes ; DEN or POT disk file : 2.405 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 7.2157302698E+00 7.2157302698E+00 2.8855929092E+01 Bohr
amu 1.00000000E+00 1.00000000E+00
diecut 2.30000000E+00 Hartree
diemac 1.20000000E+01
diemix 5.00000000E-01
ecut 1.65371967E+01 Hartree
ecutsm 5.00000000E-01 Hartree
iatfix 17 18 19 20
ionmov 2
iprcel 45
kpt 1.25000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
1.25000000E-01 3.75000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
kptrlen 5.77258422E+01
kptopt 1
kptrlatt 4 0 0 0 4 0 0 0 1
P mkmem 4
natfix 4
natom 28
nband 55
ngfft 54 54 108
nkpt 4
nstep 60
nsym 4
ntime 60
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
rprim 2.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 2.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 0.00000000E+00
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000
toldff 5.00000000E-06
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
2 2 2 2 2 2 2 2
wtk 0.25000 0.25000 0.25000 0.25000
xangst 0.0000000000E+00 1.2000000000E+00 5.7000000000E+00
0.0000000000E+00 3.4184000000E+00 6.4000000000E+00
3.8184000000E+00 1.2000000000E+00 5.7000000000E+00
3.8184000000E+00 3.4184000000E+00 6.4000000000E+00
1.9092000000E+00 0.0000000000E+00 4.9199000000E+00
1.9092000000E+00 3.8184000000E+00 4.9199000000E+00
5.7276000000E+00 0.0000000000E+00 4.9199000000E+00
5.7276000000E+00 3.8184000000E+00 4.9199000000E+00
1.9092000000E+00 1.9092000000E+00 3.5699000000E+00
1.9092000000E+00 5.7276000000E+00 3.5699000000E+00
5.7276000000E+00 1.9092000000E+00 3.5699000000E+00
5.7276000000E+00 5.7276000000E+00 3.5699000000E+00
0.0000000000E+00 1.9092000000E+00 2.2199000000E+00
0.0000000000E+00 5.7276000000E+00 2.2199000000E+00
3.8184000000E+00 1.9092000000E+00 2.2199000000E+00
3.8184000000E+00 5.7276000000E+00 2.2199000000E+00
0.0000000000E+00 0.0000000000E+00 8.6990000000E-01
0.0000000000E+00 3.8184000000E+00 8.6990000000E-01
3.8184000000E+00 0.0000000000E+00 8.6990000000E-01
3.8184000000E+00 3.8184000000E+00 8.6990000000E-01
-1.1970000000E+00 0.0000000000E+00 0.0000000000E+00
1.1970000000E+00 0.0000000000E+00 0.0000000000E+00
-1.1970000000E+00 3.8184000000E+00 0.0000000000E+00
1.1970000000E+00 3.8184000000E+00 0.0000000000E+00
2.6214000000E+00 0.0000000000E+00 0.0000000000E+00
5.0154000000E+00 0.0000000000E+00 0.0000000000E+00
2.6214000000E+00 3.8184000000E+00 0.0000000000E+00
5.0154000000E+00 3.8184000000E+00 0.0000000000E+00
xcart 0.0000000000E+00 2.2676713607E+00 1.0771438963E+01
0.0000000000E+00 6.4598398162E+00 1.2094247257E+01
7.2157302698E+00 2.2676713607E+00 1.0771438963E+01
7.2157302698E+00 6.4598398162E+00 1.2094247257E+01
3.6078651349E+00 0.0000000000E+00 9.2972636063E+00
3.6078651349E+00 7.2157302698E+00 9.2972636063E+00
1.0823595405E+01 0.0000000000E+00 9.2972636063E+00
1.0823595405E+01 7.2157302698E+00 9.2972636063E+00
3.6078651349E+00 3.6078651349E+00 6.7461333255E+00
3.6078651349E+00 1.0823595405E+01 6.7461333255E+00
1.0823595405E+01 3.6078651349E+00 6.7461333255E+00
1.0823595405E+01 1.0823595405E+01 6.7461333255E+00
0.0000000000E+00 3.6078651349E+00 4.1950030447E+00
0.0000000000E+00 1.0823595405E+01 4.1950030447E+00
7.2157302698E+00 3.6078651349E+00 4.1950030447E+00
7.2157302698E+00 1.0823595405E+01 4.1950030447E+00
0.0000000000E+00 0.0000000000E+00 1.6438727639E+00
0.0000000000E+00 7.2157302698E+00 1.6438727639E+00
7.2157302698E+00 0.0000000000E+00 1.6438727639E+00
7.2157302698E+00 7.2157302698E+00 1.6438727639E+00
-2.2620021823E+00 0.0000000000E+00 0.0000000000E+00
2.2620021823E+00 0.0000000000E+00 0.0000000000E+00
-2.2620021823E+00 7.2157302698E+00 0.0000000000E+00
2.2620021823E+00 7.2157302698E+00 0.0000000000E+00
4.9537280875E+00 0.0000000000E+00 0.0000000000E+00
9.4777324521E+00 0.0000000000E+00 0.0000000000E+00
4.9537280875E+00 7.2157302698E+00 0.0000000000E+00
9.4777324521E+00 7.2157302698E+00 0.0000000000E+00
xred 0.0000000000E+00 1.5713387806E-01 3.7328338758E-01
0.0000000000E+00 4.4762204065E-01 4.1912520711E-01
5.0000000000E-01 1.5713387806E-01 3.7328338758E-01
5.0000000000E-01 4.4762204065E-01 4.1912520711E-01
2.5000000000E-01 0.0000000000E+00 3.2219595413E-01
2.5000000000E-01 5.0000000000E-01 3.2219595413E-01
7.5000000000E-01 0.0000000000E+00 3.2219595413E-01
7.5000000000E-01 5.0000000000E-01 3.2219595413E-01
2.5000000000E-01 2.5000000000E-01 2.3378673076E-01
2.5000000000E-01 7.5000000000E-01 2.3378673076E-01
7.5000000000E-01 2.5000000000E-01 2.3378673076E-01
7.5000000000E-01 7.5000000000E-01 2.3378673076E-01
0.0000000000E+00 2.5000000000E-01 1.4537750738E-01
0.0000000000E+00 7.5000000000E-01 1.4537750738E-01
5.0000000000E-01 2.5000000000E-01 1.4537750738E-01
5.0000000000E-01 7.5000000000E-01 1.4537750738E-01
0.0000000000E+00 0.0000000000E+00 5.6968284010E-02
0.0000000000E+00 5.0000000000E-01 5.6968284010E-02
5.0000000000E-01 0.0000000000E+00 5.6968284010E-02
5.0000000000E-01 5.0000000000E-01 5.6968284010E-02
-1.5674104337E-01 0.0000000000E+00 0.0000000000E+00
1.5674104337E-01 0.0000000000E+00 0.0000000000E+00
-1.5674104337E-01 5.0000000000E-01 0.0000000000E+00
1.5674104337E-01 5.0000000000E-01 0.0000000000E+00
3.4325895663E-01 0.0000000000E+00 0.0000000000E+00
6.5674104337E-01 0.0000000000E+00 0.0000000000E+00
3.4325895663E-01 5.0000000000E-01 0.0000000000E+00
6.5674104337E-01 5.0000000000E-01 0.0000000000E+00
znucl 14.00000 1.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1
==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 14.4314605 0.0000000 0.0000000 G(1)= 0.0692931 0.0000000
0.0000000
R(2)= 0.0000000 14.4314605 0.0000000 G(2)= 0.0000000 0.0692931
0.0000000
R(3)= 0.0000000 0.0000000 28.8559291 G(3)= 0.0000000 0.0000000
0.0346549
Unit cell volume ucvol= 6.0097393E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 108
ecut(hartree)= 16.537 => boxcut(ratio)= 2.04403
--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is 14si.pspnc
- pspatm: opening atomic psp file 14si.pspnc
Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
14.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1.80626423934776 0.22824404341771 1.17378968127746
rchrg,fchrg,qchrg
pspatm: epsatm= 1.43386982
--- l ekb(1:nproj) -->
0 3.287949
1 1.849886
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is 1h.pspnc
- pspatm: opening atomic psp file 1h.pspnc
Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994
1.00000 1.00000 940714 znucl, zion, pspdat
1 1 0 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
0.00000000000000 0.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
Note: local psp for atom with Z= 1.0
pspatm: epsatm= 0.04198703
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
2.55316975E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 55 bands with npw= 19307 for ikpt= 1
P newkpt: treating 55 bands with npw= 19311 for ikpt= 2
P newkpt: treating 55 bands with npw= 19311 for ikpt= 3
P newkpt: treating 55 bands with npw= 19294 for ikpt= 4
setup2: Arith. and geom. avg. npw (full set) are 19305.750 19305.749
================================================================================
BROYDEN STEP NUMBER 0
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -92.808632715206 -9.281E+01 1.006E-02 2.391E+03 2.822E-02
2.822E-02
ETOT 2 -93.001296113603 -1.927E-01 5.061E-04 2.952E+02 1.649E-02
2.274E-02
ETOT 3 -93.027892184487 -2.660E-02 3.862E-04 6.958E+01 1.331E-02
1.695E-02
ETOT 4 -93.032650234645 -4.758E-03 2.104E-04 1.004E+01 2.340E-03
1.616E-02
ETOT 5 -93.033792205877 -1.142E-03 1.574E-04 1.559E+00 2.613E-03
1.615E-02
ETOT 6 -93.033914230505 -1.220E-04 9.232E-05 1.433E-01 1.695E-04
1.622E-02
ETOT 7 -93.033933392034 -1.916E-05 9.603E-05 5.171E-03 1.867E-04
1.633E-02
ETOT 8 -93.033934357741 -9.657E-07 6.493E-05 1.863E-03 4.109E-05
1.635E-02
ETOT 9 -93.033934573720 -2.160E-07 6.909E-05 1.105E-04 1.484E-05
1.635E-02
ETOT 10 -93.033934585969 -1.225E-08 4.252E-05 2.832E-06 6.096E-06
1.635E-02
ETOT 11 -93.033934586211 -2.425E-10 4.159E-05 1.738E-06 7.183E-07
1.635E-02
ETOT 12 -93.033934586382 -1.707E-10 2.294E-05 4.768E-08 5.210E-07
1.635E-02
At SCF step 12, forces are converged :
for the second time, max diff in force= 5.210E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.54787310E-05 sigma(3 2)= 4.80832672E-06
sigma(2 2)= 4.80665536E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.87678844E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
0.00000000000000E+00 2.26767136070550E+00 1.07714389633511E+01
0.00000000000000E+00 6.45983981619641E+00 1.20942472570960E+01
7.21573026976491E+00 2.26767136070550E+00 1.07714389633511E+01
7.21573026976491E+00 6.45983981619641E+00 1.20942472570960E+01
3.60786513488245E+00 0.00000000000000E+00 9.29726360627917E+00
3.60786513488245E+00 7.21573026976491E+00 9.29726360627917E+00
1.08235954046474E+01 0.00000000000000E+00 9.29726360627917E+00
1.08235954046474E+01 7.21573026976491E+00 9.29726360627917E+00
3.60786513488245E+00 3.60786513488245E+00 6.74613332548548E+00
3.60786513488245E+00 1.08235954046474E+01 6.74613332548548E+00
1.08235954046474E+01 3.60786513488245E+00 6.74613332548548E+00
1.08235954046474E+01 1.08235954046474E+01 6.74613332548548E+00
0.00000000000000E+00 3.60786513488245E+00 4.19500304469179E+00
0.00000000000000E+00 1.08235954046474E+01 4.19500304469179E+00
7.21573026976491E+00 3.60786513488245E+00 4.19500304469179E+00
7.21573026976491E+00 1.08235954046474E+01 4.19500304469179E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.26200218230374E+00 0.00000000000000E+00 0.00000000000000E+00
2.26200218230374E+00 0.00000000000000E+00 0.00000000000000E+00
-2.26200218230374E+00 7.21573026976491E+00 0.00000000000000E+00
2.26200218230374E+00 7.21573026976491E+00 0.00000000000000E+00
4.95372808746117E+00 0.00000000000000E+00 0.00000000000000E+00
9.47773245206865E+00 0.00000000000000E+00 0.00000000000000E+00
4.95372808746117E+00 7.21573026976491E+00 0.00000000000000E+00
9.47773245206865E+00 7.21573026976491E+00 0.00000000000000E+00
Cartesian forces (hart/bohr); max,rms= 1.63519E-02 7.16048E-03 (free atoms)
-1.60785004094879E-20 -6.90281097274335E-03 -1.10555561450674E-02
-1.60785004094879E-20 2.17963905591232E-03 -1.06389140679657E-02
-1.60785004094879E-20 -6.90281097274335E-03 -1.10555561450674E-02
-1.60785004094879E-20 2.17963905591232E-03 -1.06389140679657E-02
-1.60785004094879E-20 1.41706991809200E-02 1.63063208649850E-02
-1.60785004094879E-20 -1.59391308726353E-02 1.63518880671554E-02
-1.60785004094879E-20 1.41706991809200E-02 1.63063208649850E-02
-1.60785004094879E-20 -1.59391308726353E-02 1.63518880671554E-02
-1.60785004094879E-20 1.22828150265113E-02 -1.33488217248898E-02
-1.60785004094879E-20 -4.19559279501717E-03 3.76300801970807E-03
-1.60785004094879E-20 1.22828150265113E-02 -1.33488217248898E-02
-1.60785004094879E-20 -4.19559279501717E-03 3.76300801970807E-03
-1.60785004094879E-20 -4.32987667218287E-03 -5.57288393305401E-03
-1.60785004094879E-20 3.34791220421211E-03 -2.27343491028604E-03
-1.60785004094879E-20 -4.32987667218287E-03 -5.57288393305401E-03
-1.60785004094879E-20 3.34791220421211E-03 -2.27343491028604E-03
-1.60785004094879E-20 3.62885000472527E-03 7.52994993301030E-03
-1.60785004094879E-20 -3.89980124546571E-03 8.89130984147826E-03
-1.60785004094879E-20 3.62885000472527E-03 7.52994993301030E-03
-1.60785004094879E-20 -3.89980124546571E-03 8.89130984147826E-03
5.43618033236859E-03 -1.36559014287384E-03 -2.62372356939162E-03
-5.43618033236859E-03 -1.36559014287384E-03 -2.62372356939162E-03
5.11480243986325E-03 1.19423868575554E-03 -2.35270940314544E-03
-5.11480243986325E-03 1.19423868575554E-03 -2.35270940314544E-03
5.43618033236859E-03 -1.36559014287384E-03 -2.62372356939162E-03
-5.43618033236859E-03 -1.36559014287384E-03 -2.62372356939162E-03
5.11480243986325E-03 1.19423868575554E-03 -2.35270940314544E-03
-5.11480243986325E-03 1.19423868575554E-03 -2.35270940314544E-03
At the end of Broyden step 0, total energy= -9.30339345863818E+01 Ha.
BROYDEN STEP NUMBER 1
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.037270058286 -9.304E+01 1.297E-05 8.278E-01 2.803E-03
1.387E-02
ETOT 2 -93.037347458011 -7.740E-05 6.094E-06 7.472E-03 3.561E-04
1.383E-02
ETOT 3 -93.037348432707 -9.747E-07 8.030E-06 1.273E-02 4.469E-05
1.382E-02
ETOT 4 -93.037349884929 -1.452E-06 5.057E-06 3.112E-04 6.176E-05
1.381E-02
ETOT 5 -93.037349995899 -1.110E-07 6.556E-06 1.783E-04 2.484E-05
1.380E-02
ETOT 6 -93.037350015250 -1.935E-08 4.184E-06 2.756E-06 7.231E-06
1.380E-02
ETOT 7 -93.037350016253 -1.002E-09 5.291E-06 7.742E-08 2.708E-06
1.380E-02
ETOT 8 -93.037350016280 -2.714E-11 3.365E-06 5.170E-08 2.813E-07
1.380E-02
At SCF step 8, forces are converged :
for the second time, max diff in force= 2.813E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.86877086E-05 sigma(3 2)= 4.44244201E-06
sigma(2 2)= 4.94320584E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.50014616E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
0.00000000000000E+00 2.26076854858752E+00 1.07603833857031E+01
0.00000000000000E+00 6.46201945410709E+00 1.20836083215250E+01
7.21573026976491E+00 2.26076854858752E+00 1.07603833857031E+01
7.21573026976491E+00 6.46201945410709E+00 1.20836083215250E+01
3.60786513488245E+00 1.41706980356867E-02 9.31356990564115E+00
3.60786513488245E+00 7.19979113774704E+00 9.31361547284332E+00
1.08235954046474E+01 1.41706980356867E-02 9.31356990564115E+00
1.08235954046474E+01 7.19979113774704E+00 9.31361547284332E+00
3.60786513488245E+00 3.62014794876373E+00 6.73278448225758E+00
3.60786513488245E+00 1.08193998107071E+01 6.74989631200218E+00
1.08235954046474E+01 3.62014794876373E+00 6.73278448225758E+00
1.08235954046474E+01 1.08193998107071E+01 6.74989631200218E+00
0.00000000000000E+00 3.60353525706504E+00 4.18943013925573E+00
0.00000000000000E+00 1.08269433157063E+01 4.19272958827850E+00
7.21573026976491E+00 3.60353525706504E+00 4.18943013925573E+00
7.21573026976491E+00 1.08269433157063E+01 4.19272958827850E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.25656600197137E+00 -1.36559128810713E-03 -2.62374507239528E-03
2.25656600197137E+00 -1.36559128810713E-03 -2.62374507239528E-03
-2.25688737986387E+00 7.21692450730543E+00 -2.35273090614910E-03
2.25688737986387E+00 7.21692450730543E+00 -2.35273090614910E-03
4.95916426779354E+00 -1.36559128810713E-03 -2.62374507239528E-03
9.47229627173628E+00 -1.36559128810713E-03 -2.62374507239528E-03
4.95884288990103E+00 7.21692450730543E+00 -2.35273090614910E-03
9.47261764962878E+00 7.21692450730543E+00 -2.35273090614910E-03
Cartesian forces (hart/bohr); max,rms= 1.37990E-02 6.11444E-03 (free atoms)
-1.15559494946837E-20 -4.52373585791191E-03 -9.38400518644570E-03
-1.15559494946837E-20 5.74217607132429E-04 -9.62049879007635E-03
-1.15559494946837E-20 -4.52373585791191E-03 -9.38400518644570E-03
-1.15559494946837E-20 5.74217607132429E-04 -9.62049879007635E-03
-1.15559494946837E-20 1.16625959152492E-02 1.32035911474760E-02
-1.15559494946837E-20 -1.32291282240038E-02 1.37989968781253E-02
-1.15559494946837E-20 1.16625959152492E-02 1.32035911474760E-02
-1.15559494946837E-20 -1.32291282240038E-02 1.37989968781253E-02
-1.15559494946837E-20 1.05405663463199E-02 -1.18944342381915E-02
-1.15559494946837E-20 -3.59143158805592E-03 5.13557305131204E-03
-1.15559494946837E-20 1.05405663463199E-02 -1.18944342381915E-02
-1.15559494946837E-20 -3.59143158805592E-03 5.13557305131204E-03
-1.15559494946837E-20 -3.49418191412033E-03 -5.63089769019961E-03
-1.15559494946837E-20 2.76595969316032E-03 -1.39882962256021E-03
-1.15559494946837E-20 -3.49418191412033E-03 -5.63089769019961E-03
-1.15559494946837E-20 2.76595969316032E-03 -1.39882962256021E-03
-1.15559494946837E-20 3.28182137026163E-03 7.30445891561218E-03
-1.15559494946837E-20 -3.70625714576796E-03 9.11623722768861E-03
-1.15559494946837E-20 3.28182137026163E-03 7.30445891561218E-03
-1.15559494946837E-20 -3.70625714576796E-03 9.11623722768861E-03
4.85731337796840E-03 -1.30744819077591E-03 -2.77698986617965E-03
-4.85731337796840E-03 -1.30744819077591E-03 -2.77698986617965E-03
4.56691705878444E-03 1.16723508964417E-03 -2.53810598019075E-03
-4.56691705878444E-03 1.16723508964417E-03 -2.53810598019075E-03
4.85731337796840E-03 -1.30744819077591E-03 -2.77698986617965E-03
-4.85731337796840E-03 -1.30744819077591E-03 -2.77698986617965E-03
4.56691705878444E-03 1.16723508964417E-03 -2.53810598019075E-03
-4.56691705878444E-03 1.16723508964417E-03 -2.53810598019075E-03
At the end of Broyden step 1, total energy= -9.30373500162798E+01 Ha.
BROYDEN STEP NUMBER 2
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.044754692632 -9.304E+01 4.374E-05 2.399E+01 1.518E-02
9.859E-03
ETOT 2 -93.047152901886 -2.398E-03 6.340E-06 4.730E-01 2.984E-03
1.012E-02
ETOT 3 -93.047205326691 -5.242E-05 4.447E-06 1.270E-02 3.782E-04
1.019E-02
ETOT 4 -93.047207717733 -2.391E-06 3.273E-06 2.493E-04 1.155E-04
1.021E-02
ETOT 5 -93.047207733091 -1.536E-08 2.988E-06 3.333E-04 6.108E-06
1.021E-02
ETOT 6 -93.047207761379 -2.829E-08 2.336E-06 1.517E-05 8.113E-06
1.020E-02
ETOT 7 -93.047207763432 -2.053E-09 2.130E-06 1.100E-07 3.228E-06
1.020E-02
ETOT 8 -93.047207763457 -2.542E-11 1.701E-06 8.058E-08 2.306E-07
1.020E-02
At SCF step 8, forces are converged :
for the second time, max diff in force= 2.306E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.99595889E-05 sigma(3 2)= 1.88998589E-06
sigma(2 2)= 5.28129866E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.95290129E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
0.00000000000000E+00 2.22867554216165E+00 1.06946892523507E+01
0.00000000000000E+00 6.46644393397026E+00 1.20164457573009E+01
7.21573026976491E+00 2.22867554216165E+00 1.06946892523507E+01
7.21573026976491E+00 6.46644393397026E+00 1.20164457573009E+01
3.60786513488245E+00 9.59327735622758E-02 9.40620675829348E+00
3.60786513488245E+00 7.10708274280357E+00 9.41024398864254E+00
1.08235954046474E+01 9.59327735622758E-02 9.40620675829348E+00
1.08235954046474E+01 7.10708274280357E+00 9.41024398864254E+00
3.60786513488245E+00 3.69390265492302E+00 6.64969446735103E+00
3.60786513488245E+00 1.07942667373387E+01 6.78523346448774E+00
1.08235954046474E+01 3.69390265492302E+00 6.64969446735103E+00
1.08235954046474E+01 1.07942667373387E+01 6.78523346448774E+00
0.00000000000000E+00 3.57901599815856E+00 4.15029602841181E+00
0.00000000000000E+00 1.08463308457031E+01 4.18276883457926E+00
7.21573026976491E+00 3.57901599815856E+00 4.15029602841181E+00
7.21573026976491E+00 1.08463308457031E+01 4.18276883457926E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.22263853539678E+00 -1.04717247843080E-02 -2.18897441209342E-02
2.22263853539679E+00 -1.04717247843080E-02 -2.18897441209342E-02
-2.22498730342295E+00 7.22504711646923E+00 -1.99491828777215E-02
2.22498730342295E+00 7.22504711646923E+00 -1.99491828777215E-02
4.99309173436812E+00 -1.04717247843080E-02 -2.18897441209342E-02
9.43836880516169E+00 -1.04717247843080E-02 -2.18897441209342E-02
4.99074296634196E+00 7.22504711646923E+00 -1.99491828777215E-02
9.44071757318786E+00 7.22504711646923E+00 -1.99491828777215E-02
Cartesian forces (hart/bohr); max,rms= 1.02038E-02 3.24451E-03 (free atoms)
-2.57777839349668E-20 8.32672409696999E-03 -2.56982472447446E-05
-2.57777839349668E-20 -7.62446930514033E-03 -2.26892859684023E-03
-2.57777839349668E-20 8.32672409696999E-03 -2.56982472447446E-05
-2.57777839349668E-20 -7.62446930514033E-03 -2.26892859684023E-03
-2.57777839349668E-20 -2.04690502167706E-03 -3.53734551519367E-03
-2.57777839349668E-20 1.01444049128463E-03 -1.47598409276267E-03
-2.57777839349668E-20 -2.04690502167706E-03 -3.53734551519367E-03
-2.57777839349668E-20 1.01444049128463E-03 -1.47598409276267E-03
-2.57777839349668E-20 1.25131139073922E-03 -3.38090402455171E-03
-2.57777839349668E-20 -3.53103738576249E-04 1.02038498890953E-02
-2.57777839349668E-20 1.25131139073922E-03 -3.38090402455171E-03
-2.57777839349668E-20 -3.53103738576249E-04 1.02038498890953E-02
-2.57777839349668E-20 1.52172313143517E-03 -5.19862028843437E-03
-2.57777839349668E-20 -8.02046356143091E-04 4.14698608633147E-03
-2.57777839349668E-20 1.52172313143517E-03 -5.19862028843437E-03
-2.57777839349668E-20 -8.02046356143091E-04 4.14698608633147E-03
-2.57777839349668E-20 8.09788185041163E-04 5.68171017738005E-03
-2.57777839349668E-20 -2.20071838826091E-03 1.00916806983743E-02
-2.57777839349668E-20 8.09788185041163E-04 5.68171017738005E-03
-2.57777839349668E-20 -2.20071838826091E-03 1.00916806983743E-02
1.38626910565420E-03 -9.91145046381441E-04 -3.58236462012204E-03
-1.38626910565420E-03 -9.91145046381441E-04 -3.58236462012204E-03
1.29658680679451E-03 1.04277280354518E-03 -3.53600842295482E-03
-1.29658680679451E-03 1.04277280354518E-03 -3.53600842295482E-03
1.38626910565420E-03 -9.91145046381441E-04 -3.58236462012204E-03
-1.38626910565420E-03 -9.91145046381441E-04 -3.58236462012204E-03
1.29658680679451E-03 1.04277280354518E-03 -3.53600842295482E-03
-1.29658680679451E-03 1.04277280354518E-03 -3.53600842295482E-03
At the end of Broyden step 2, total energy= -9.30472077634574E+01 Ha.
BROYDEN STEP NUMBER 3
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.047928589653 -9.305E+01 2.421E-06 7.034E-01 8.380E-04
9.366E-03
ETOT 2 -93.047983361135 -5.477E-05 1.585E-06 1.814E-02 7.987E-04
9.367E-03
ETOT 3 -93.047984676977 -1.316E-06 4.903E-07 6.668E-04 3.800E-05
9.365E-03
ETOT 4 -93.047984717753 -4.078E-08 1.036E-06 2.046E-04 2.089E-05
9.364E-03
ETOT 5 -93.047984736992 -1.924E-08 3.272E-07 7.809E-06 6.459E-06
9.362E-03
ETOT 6 -93.047984738065 -1.072E-09 7.020E-07 2.706E-07 2.196E-06
9.361E-03
ETOT 7 -93.047984738106 -4.130E-11 2.364E-07 1.518E-07 5.932E-07
9.361E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 5.932E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.03494133E-05 sigma(3 2)= 1.45913852E-06
sigma(2 2)= 5.15209479E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.13080130E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-5.04807794846575E-19 2.23432663333707E+00 1.06890868553661E+01
-5.04807794846575E-19 6.45916550321515E+00 1.20085259233001E+01
7.21573026976491E+00 2.23432663333707E+00 1.06890868553661E+01
7.21573026976491E+00 6.45916550321515E+00 1.20085259233001E+01
3.60786513488245E+00 1.00823371619188E-01 9.41053026255086E+00
3.60786513488245E+00 7.10019712398889E+00 9.41691732346340E+00
1.08235954046474E+01 1.00823371619188E-01 9.41053026255086E+00
1.08235954046474E+01 7.10019712398889E+00 9.41691732346340E+00
3.60786513488245E+00 3.70144429531559E+00 6.63924820255637E+00
3.60786513488245E+00 1.07917712701986E+01 6.79841138251321E+00
1.08235954046474E+01 3.70144429531559E+00 6.63924820255637E+00
1.08235954046474E+01 1.07917712701986E+01 6.79841138251321E+00
-5.04807794846575E-19 3.57848288885084E+00 4.14176448938929E+00
-5.04807794846575E-19 1.08471550066943E+01 4.18613133587161E+00
7.21573026976491E+00 3.57848288885084E+00 4.14176448938929E+00
7.21573026976491E+00 1.08471550066943E+01 4.18613133587161E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.21837055988280E+00 -1.22443739875867E-02 -2.71346511987949E-02
2.21837055988280E+00 -1.22443739875867E-02 -2.71346511987949E-02
-2.22098070400343E+00 7.22678901247849E+00 -2.50061608578081E-02
2.22098070400343E+00 7.22678901247849E+00 -2.50061608578081E-02
4.99735970988211E+00 -1.22443739875867E-02 -2.71346511987949E-02
9.43410082964771E+00 -1.22443739875867E-02 -2.71346511987949E-02
4.99474956576149E+00 7.22678901247849E+00 -2.50061608578081E-02
9.43671097376834E+00 7.22678901247849E+00 -2.50061608578082E-02
Cartesian forces (hart/bohr); max,rms= 9.36122E-03 3.08571E-03 (free atoms)
1.58440537901586E-21 7.68928003550927E-03 6.12275358388019E-05
1.58440537901586E-21 -7.21758272490463E-03 -1.34750779279457E-03
1.58440537901586E-21 7.68928003550927E-03 6.12275358388019E-05
1.58440537901586E-21 -7.21758272490463E-03 -1.34750779279457E-03
1.58440537901586E-21 -1.87478149978795E-03 -4.16291970434190E-03
1.58440537901586E-21 1.54380995424073E-03 -2.37875586395778E-03
1.58440537901586E-21 -1.87478149978795E-03 -4.16291970434190E-03
1.58440537901586E-21 1.54380995424073E-03 -2.37875586395778E-03
1.58440537901586E-21 4.05999607036736E-04 -2.74424360689563E-03
1.58440537901586E-21 -6.68532253251155E-05 9.36121630147833E-03
1.58440537901586E-21 4.05999607036736E-04 -2.74424360689563E-03
1.58440537901586E-21 -6.68532253251155E-05 9.36121630147833E-03
1.58440537901586E-21 1.85809741816682E-03 -4.70624420659270E-03
1.58440537901586E-21 -1.04204943254159E-03 4.68307256262196E-03
1.58440537901586E-21 1.85809741816682E-03 -4.70624420659270E-03
1.58440537901586E-21 -1.04204943254159E-03 4.68307256262196E-03
1.58440537901586E-21 3.21947158018300E-04 5.30814556831439E-03
1.58440537901586E-21 -1.76286307841887E-03 9.72776719025176E-03
1.58440537901586E-21 3.21947158018300E-04 5.30814556831439E-03
1.58440537901586E-21 -1.76286307841887E-03 9.72776719025176E-03
1.14246843616182E-03 -1.00443013235099E-03 -3.46203217297092E-03
-1.14246843616182E-03 -1.00443013235099E-03 -3.46203217297092E-03
1.07972476745397E-03 1.07692802635414E-03 -3.43884681899040E-03
-1.07972476745397E-03 1.07692802635414E-03 -3.43884681899040E-03
1.14246843616182E-03 -1.00443013235099E-03 -3.46203217297092E-03
-1.14246843616182E-03 -1.00443013235099E-03 -3.46203217297092E-03
1.07972476745397E-03 1.07692802635414E-03 -3.43884681899040E-03
-1.07972476745397E-03 1.07692802635414E-03 -3.43884681899040E-03
At the end of Broyden step 3, total energy= -9.30479847381058E+01 Ha.
BROYDEN STEP NUMBER 4
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.048378646468 -9.305E+01 1.521E-05 4.142E+01 8.350E-03
8.336E-03
ETOT 2 -93.051371844203 -2.993E-03 7.962E-06 1.372E+00 6.359E-03
6.796E-03
ETOT 3 -93.051458945142 -8.710E-05 2.193E-06 7.108E-02 2.833E-04
6.733E-03
ETOT 4 -93.051462547187 -3.602E-06 2.569E-06 1.333E-02 1.796E-04
6.725E-03
ETOT 5 -93.051463853643 -1.306E-06 1.050E-06 4.510E-04 5.352E-05
6.740E-03
ETOT 6 -93.051463925081 -7.144E-08 1.385E-06 1.571E-05 2.127E-05
6.741E-03
ETOT 7 -93.051463928630 -3.549E-09 6.149E-07 7.658E-06 5.686E-06
6.742E-03
ETOT 8 -93.051463929597 -9.669E-10 8.299E-07 2.405E-07 1.482E-06
6.741E-03
ETOT 9 -93.051463929630 -3.341E-11 3.722E-07 1.072E-08 5.167E-07
6.741E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 5.167E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.67047073E-05 sigma(3 2)= -1.47564430E-06
sigma(2 2)= 3.78560173E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.99613824E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
3.89705763359057E-18 2.29078958686648E+00 1.06590133526330E+01
3.89705763359057E-18 6.39477851764238E+00 1.19637671004579E+01
7.21573026976491E+00 2.29078958686648E+00 1.06590133526330E+01
7.21573026976491E+00 6.39477851764238E+00 1.19637671004579E+01
3.60786513488245E+00 1.21372898761741E-01 9.41701046199879E+00
3.60786513488245E+00 7.06987383496508E+00 9.44152927882972E+00
1.08235954046474E+01 1.21372898761741E-01 9.41701046199879E+00
1.08235954046474E+01 7.06987383496508E+00 9.44152927882972E+00
3.60786513488245E+00 3.74126935015953E+00 6.57449257797309E+00
3.60786513488245E+00 1.07788615401551E+01 6.90104604960462E+00
1.08235954046474E+01 3.74126935015953E+00 6.57449257797309E+00
1.08235954046474E+01 1.07788615401551E+01 6.90104604960462E+00
3.89705763359057E-18 3.58349488014023E+00 4.07991761681297E+00
3.89705763359057E-18 1.08470205560117E+01 4.22337101218436E+00
7.21573026976491E+00 3.58349488014023E+00 4.07991761681297E+00
7.21573026976491E+00 1.08470205560117E+01 4.22337101218436E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.19179097738598E+00 -2.56082737361060E-02 -6.78934956015129E-02
2.19179097738598E+00 -2.56082737361060E-02 -6.78934956015129E-02
-2.19595994343691E+00 7.24032118156855E+00 -6.47356945029354E-02
2.19595994343692E+00 7.24032118156855E+00 -6.47356945029354E-02
5.02393929237892E+00 -2.56082737361060E-02 -6.78934956015129E-02
9.40752124715087E+00 -2.56082737361060E-02 -6.78934956015129E-02
5.01977032632799E+00 7.24032118156855E+00 -6.47356945029354E-02
9.41169021320182E+00 7.24032118156855E+00 -6.47356945029354E-02
Cartesian forces (hart/bohr); max,rms= 6.74146E-03 2.26736E-03 (free atoms)
-4.56131023493527E-21 -2.86603969909573E-03 -2.18528133398691E-03
-4.56131023493527E-21 2.80299955702759E-05 4.08482738282020E-03
-4.56131023493527E-21 -2.86603969909573E-03 -2.18528133398691E-03
-4.56131023493527E-21 2.80299955702759E-05 4.08482738282020E-03
-4.56131023493527E-21 3.03636929717495E-03 -4.59928280226156E-03
-4.56131023493527E-21 1.82467561640878E-03 -4.88343637266729E-03
-4.56131023493527E-21 3.03636929717495E-03 -4.59928280226156E-03
-4.56131023493527E-21 1.82467561640878E-03 -4.88343637266729E-03
-4.56131023493527E-21 -3.60733724153186E-03 -6.45249017330404E-05
-4.56131023493527E-21 1.58792733178760E-03 1.25044739084118E-03
-4.56131023493527E-21 -3.60733724153186E-03 -6.45249017330404E-05
-4.56131023493527E-21 1.58792733178760E-03 1.25044739084118E-03
-4.56131023493527E-21 2.76990167167154E-03 -6.33991772320701E-04
-4.56131023493527E-21 -1.75219334867736E-03 6.74146054863779E-03
-4.56131023493527E-21 2.76990167167154E-03 -6.33991772320701E-04
-4.56131023493527E-21 -1.75219334867736E-03 6.74146054863779E-03
-4.56131023493527E-21 -3.33606996838237E-03 2.57332606738341E-03
-4.56131023493527E-21 1.93915310999370E-03 5.97752749547126E-03
-4.56131023493527E-21 -3.33606996838237E-03 2.57332606738341E-03
-4.56131023493527E-21 1.93915310999370E-03 5.97752749547126E-03
2.31417569123449E-04 -1.20255057614161E-03 -2.01164572880766E-03
-2.31417569123449E-04 -1.20255057614161E-03 -2.01164572880766E-03
3.26985014160596E-04 1.39034219368185E-03 -2.11889012228451E-03
-3.26985014160596E-04 1.39034219368185E-03 -2.11889012228451E-03
2.31417569123449E-04 -1.20255057614161E-03 -2.01164572880766E-03
-2.31417569123449E-04 -1.20255057614161E-03 -2.01164572880766E-03
3.26985014160596E-04 1.39034219368185E-03 -2.11889012228451E-03
-3.26985014160596E-04 1.39034219368185E-03 -2.11889012228451E-03
At the end of Broyden step 4, total energy= -9.30514639296305E+01 Ha.
BROYDEN STEP NUMBER 5
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.051876749343 -9.305E+01 1.074E-06 7.056E-01 1.538E-03
5.858E-03
ETOT 2 -93.051937618504 -6.087E-05 3.437E-07 2.501E-02 1.053E-03
5.821E-03
ETOT 3 -93.051939215898 -1.597E-06 3.412E-07 1.548E-03 4.677E-05
5.809E-03
ETOT 4 -93.051939291498 -7.560E-08 1.707E-07 2.490E-04 2.824E-05
5.808E-03
ETOT 5 -93.051939326537 -3.504E-08 2.101E-07 9.114E-06 9.103E-06
5.809E-03
ETOT 6 -93.051939328415 -1.878E-09 1.045E-07 4.143E-07 3.630E-06
5.808E-03
ETOT 7 -93.051939328485 -7.044E-11 1.311E-07 3.330E-07 7.699E-07
5.808E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 7.699E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.45350698E-05 sigma(3 2)= -1.47528248E-06
sigma(2 2)= 3.56192950E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.86137341E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-8.07747707835224E-19 2.29828527708905E+00 1.06559757361035E+01
-8.07747707835224E-19 6.38480982102097E+00 1.19648923875113E+01
7.21573026976491E+00 2.29828527708905E+00 1.06559757361035E+01
7.21573026976491E+00 6.38480982102097E+00 1.19648923875113E+01
3.60786513488245E+00 1.22808484028306E-01 9.40801484044413E+00
3.60786513488245E+00 7.07241382538980E+00 9.43485118139926E+00
1.08235954046474E+01 1.22808484028306E-01 9.40801484044413E+00
1.08235954046474E+01 7.07241382538980E+00 9.43485118139926E+00
3.60786513488245E+00 3.73951830366159E+00 6.56928418321539E+00
3.60786513488245E+00 1.07799502983659E+01 6.91603017102868E+00
1.08235954046474E+01 3.73951830366159E+00 6.56928418321539E+00
1.08235954046474E+01 1.07799502983659E+01 6.91603017102868E+00
-8.07747707835225E-19 3.58843136303959E+00 4.07206522551722E+00
-8.07747707835225E-19 1.08441369960623E+01 4.23637550041969E+00
7.21573026976491E+00 3.58843136303959E+00 4.07206522551722E+00
7.21573026976491E+00 1.08441369960623E+01 4.23637550041969E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.18943262862836E+00 -2.83420175798557E-02 -7.50382814399821E-02
2.18943262862836E+00 -2.83420175798557E-02 -7.50382814399821E-02
-2.19362794969826E+00 7.24332643665768E+00 -7.19264552648075E-02
2.19362794969826E+00 7.24332643665768E+00 -7.19264552648075E-02
5.02629764113656E+00 -2.83420175798557E-02 -7.50382814399821E-02
9.40516289839327E+00 -2.83420175798557E-02 -7.50382814399821E-02
5.02210232006665E+00 7.24332643665768E+00 -7.19264552648075E-02
9.40935821946316E+00 7.24332643665768E+00 -7.19264552648075E-02
Cartesian forces (hart/bohr); max,rms= 5.80850E-03 2.11675E-03 (free atoms)
-1.88691714589239E-21 -4.73466192028797E-03 -2.81254518239444E-03
-1.88691714589239E-21 1.62586324003862E-03 3.81766513537206E-03
-1.88691714589239E-21 -4.73466192028797E-03 -2.81254518239444E-03
-1.88691714589239E-21 1.62586324003862E-03 3.81766513537206E-03
-1.88691714589239E-21 4.11039698093295E-03 -3.55640201659458E-03
-1.88691714589239E-21 5.91582879042263E-04 -3.49763696193098E-03
-1.88691714589239E-21 4.11039698093295E-03 -3.55640201659458E-03
-1.88691714589239E-21 5.91582879042263E-04 -3.49763696193098E-03
-1.88691714589239E-21 -3.20760262113538E-03 -3.93096634030055E-04
-1.88691714589239E-21 1.64267286159223E-03 -1.82371721873564E-04
-1.88691714589239E-21 -3.20760262113538E-03 -3.93096634030055E-04
-1.88691714589239E-21 1.64267286159223E-03 -1.82371721873564E-04
-1.88691714589239E-21 2.04951948325627E-03 -1.20764822934290E-04
-1.88691714589239E-21 -1.31861994722804E-03 5.80849511676410E-03
-1.88691714589239E-21 2.04951948325627E-03 -1.20764822934290E-04
-1.88691714589239E-21 -1.31861994722804E-03 5.80849511676409E-03
-1.88691714589239E-21 -3.91537523499748E-03 2.34296637453581E-03
-1.88691714589239E-21 2.79184017510090E-03 5.11013327430179E-03
-1.88691714589239E-21 -3.91537523499748E-03 2.34296637453581E-03
-1.88691714589239E-21 2.79184017510090E-03 5.11013327430179E-03
4.02835038099761E-04 -1.25788589469167E-03 -1.57774448883605E-03
-4.02835038099761E-04 -1.25788589469167E-03 -1.57774448883605E-03
4.99999388233622E-04 1.44007794653448E-03 -1.68047679177188E-03
-4.99999388233622E-04 1.44007794653448E-03 -1.68047679177188E-03
4.02835038099761E-04 -1.25788589469167E-03 -1.57774448883605E-03
-4.02835038099761E-04 -1.25788589469167E-03 -1.57774448883605E-03
4.99999388233622E-04 1.44007794653448E-03 -1.68047679177188E-03
-4.99999388233622E-04 1.44007794653448E-03 -1.68047679177188E-03
At the end of Broyden step 5, total energy= -9.30519393284853E+01 Ha.
BROYDEN STEP NUMBER 6
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.052493090609 -9.305E+01 4.685E-06 3.714E+00 3.577E-03
5.318E-03
ETOT 2 -93.052800532093 -3.074E-04 8.440E-07 8.594E-02 2.252E-03
5.485E-03
ETOT 3 -93.052807286873 -6.755E-06 2.587E-07 4.376E-03 6.716E-05
5.519E-03
ETOT 4 -93.052807527508 -2.406E-07 2.352E-07 1.278E-03 5.773E-05
5.524E-03
ETOT 5 -93.052807696111 -1.686E-07 9.288E-08 4.719E-05 2.149E-05
5.530E-03
ETOT 6 -93.052807704670 -8.559E-09 8.288E-08 1.741E-06 8.326E-06
5.532E-03
ETOT 7 -93.052807704946 -2.760E-10 3.373E-08 1.502E-06 1.463E-06
5.532E-03
ETOT 8 -93.052807705099 -1.527E-10 2.966E-08 4.655E-08 5.446E-07
5.532E-03
At SCF step 8, forces are converged :
for the second time, max diff in force= 5.446E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.14318838E-05 sigma(3 2)= -5.46021122E-07
sigma(2 2)= 3.27477052E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.68310686E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
5.15449346383377E-19 2.30231168107268E+00 1.06450047588623E+01
5.15449346383377E-19 6.37029355671232E+00 1.19745999910838E+01
7.21573026976491E+00 2.30231168107268E+00 1.06450047588623E+01
7.21573026976491E+00 6.37029355671232E+00 1.19745999910838E+01
3.60786513488245E+00 1.33324262989557E-01 9.38411092620479E+00
3.60786513488245E+00 7.07820124366900E+00 9.41587662974049E+00
1.08235954046474E+01 1.33324262989557E-01 9.38411092620479E+00
1.08235954046474E+01 7.07820124366900E+00 9.41587662974049E+00
3.60786513488245E+00 3.72979269878281E+00 6.55912185063305E+00
3.60786513488245E+00 1.07854445228534E+01 6.94272594277728E+00
1.08235954046474E+01 3.72979269878281E+00 6.55912185063305E+00
1.08235954046474E+01 1.07854445228534E+01 6.94272594277728E+00
5.15449346383378E-19 3.60124664657196E+00 4.05768966358431E+00
5.15449346383378E-19 1.08363828701222E+01 4.27128219717249E+00
7.21573026976491E+00 3.60124664657196E+00 4.05768966358431E+00
7.21573026976491E+00 1.08363828701222E+01 4.27128219717249E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.18434632033013E+00 -3.58886912128093E-02 -9.10436573019433E-02
2.18434632033013E+00 -3.58886912128093E-02 -9.10436573019432E-02
-2.18838848831620E+00 7.25173852923032E+00 -8.82244748882925E-02
2.18838848831620E+00 7.25173852923032E+00 -8.82244748882925E-02
5.03138394943478E+00 -3.58886912128093E-02 -9.10436573019434E-02
9.40007659009502E+00 -3.58886912128093E-02 -9.10436573019433E-02
5.02734178144871E+00 7.25173852923032E+00 -8.82244748882925E-02
9.40411875808109E+00 7.25173852923032E+00 -8.82244748882925E-02
Cartesian forces (hart/bohr); max,rms= 5.53236E-03 1.74000E-03 (free atoms)
-4.16331819163832E-21 -5.53235610225914E-03 -2.85490222317965E-03
-4.16331819163832E-21 3.25285395883254E-03 2.05157230213199E-03
-4.16331819163832E-21 -5.53235610225914E-03 -2.85490222317965E-03
-4.16331819163832E-21 3.25285395883254E-03 2.05157230213199E-03
-4.16331819163832E-21 4.29720410642071E-03 -1.62380705982598E-03
-4.16331819163832E-21 -2.11140411985940E-03 5.98691493837302E-05
-4.16331819163832E-21 4.29720410642071E-03 -1.62380705982598E-03
-4.16331819163832E-21 -2.11140411985940E-03 5.98691493837302E-05
-4.16331819163832E-21 -1.33048668271429E-03 -1.35547622945202E-03
-4.16331819163832E-21 1.60465758993968E-03 -2.23589526460355E-03
-4.16331819163832E-21 -1.33048668271429E-03 -1.35547622945202E-03
-4.16331819163832E-21 1.60465758993968E-03 -2.23589526460355E-03
-4.16331819163832E-21 -1.42343351489429E-04 5.27800068376319E-04
-4.16331819163832E-21 -4.69376327303080E-05 2.43293723399304E-03
-4.16331819163832E-21 -1.42343351489429E-04 5.27800068376319E-04
-4.16331819163832E-21 -4.69376327303081E-05 2.43293723399304E-03
-4.16331819163832E-21 -5.25342030270678E-03 2.11493949360791E-03
-4.16331819163832E-21 4.96318094176757E-03 3.31624105591496E-03
-4.16331819163832E-21 -5.25342030270678E-03 2.11493949360791E-03
-4.16331819163832E-21 4.96318094176757E-03 3.31624105591496E-03
8.13346279208426E-04 -1.34390309728585E-03 -5.76368373468885E-04
-8.13346279208426E-04 -1.34390309728585E-03 -5.76368373468885E-04
8.94354136129469E-04 1.49342889468528E-03 -6.40270889704487E-04
-8.94354136129469E-04 1.49342889468529E-03 -6.40270889704487E-04
8.13346279208426E-04 -1.34390309728585E-03 -5.76368373468885E-04
-8.13346279208426E-04 -1.34390309728585E-03 -5.76368373468885E-04
8.94354136129469E-04 1.49342889468529E-03 -6.40270889704487E-04
-8.94354136129469E-04 1.49342889468529E-03 -6.40270889704487E-04
At the end of Broyden step 6, total energy= -9.30528077050988E+01 Ha.
BROYDEN STEP NUMBER 7
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.053058728383 -9.305E+01 2.711E-06 1.688E+00 2.315E-03
3.583E-03
ETOT 2 -93.053213138918 -1.544E-04 4.754E-07 5.731E-02 1.484E-03
3.360E-03
ETOT 3 -93.053217254551 -4.116E-06 2.199E-07 3.878E-03 7.456E-05
3.342E-03
ETOT 4 -93.053217458290 -2.037E-07 1.409E-07 6.153E-04 3.835E-05
3.338E-03
ETOT 5 -93.053217537571 -7.928E-08 7.439E-08 2.248E-05 1.443E-05
3.335E-03
ETOT 6 -93.053217541389 -3.817E-09 4.926E-08 9.872E-07 4.766E-06
3.333E-03
ETOT 7 -93.053217541602 -2.135E-10 2.672E-08 6.403E-07 1.543E-06
3.333E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 1.543E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.21593178E-05 sigma(3 2)= 3.50688822E-07
sigma(2 2)= 3.26255433E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.44111476E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-9.75684539005016E-20 2.29585220136102E+00 1.06328882350497E+01
-9.75684539005016E-20 6.36685919014865E+00 1.19806160745138E+01
7.21573026976491E+00 2.29585220136102E+00 1.06328882350497E+01
7.21573026976491E+00 6.36685919014865E+00 1.19806160745138E+01
3.60786513488245E+00 1.47762960253895E-01 9.37196396479457E+00
3.60786513488245E+00 7.07552213174777E+00 9.40856764180278E+00
1.08235954046474E+01 1.47762960253895E-01 9.37196396479457E+00
1.08235954046474E+01 7.07552213174777E+00 9.40856764180278E+00
3.60786513488245E+00 3.72503490431206E+00 6.54902765398393E+00
3.60786513488245E+00 1.07897658425078E+01 6.95538985374488E+00
1.08235954046474E+01 3.72503490431206E+00 6.54902765398393E+00
1.08235954046474E+01 1.07897658425078E+01 6.95538985374488E+00
-9.75684539005013E-20 3.60739613322792E+00 4.04928614361678E+00
-9.75684539005013E-20 1.08326355415169E+01 4.29355690056315E+00
7.21573026976491E+00 3.60739613322792E+00 4.04928614361678E+00
7.21573026976491E+00 1.08326355415169E+01 4.29355690056315E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17936931197728E+00 -4.21288328076586E-02 -1.01246044952608E-01
2.17936931197728E+00 -4.21288328076586E-02 -1.01246044952608E-01
-2.18328243838318E+00 7.25862393268354E+00 -9.86207245925290E-02
2.18328243838318E+00 7.25862393268354E+00 -9.86207245925290E-02
5.03636095778762E+00 -4.21288328076586E-02 -1.01246044952607E-01
9.39509958174219E+00 -4.21288328076586E-02 -1.01246044952608E-01
5.03244783138172E+00 7.25862393268354E+00 -9.86207245925290E-02
9.39901270814809E+00 7.25862393268354E+00 -9.86207245925290E-02
Cartesian forces (hart/bohr); max,rms= 3.33257E-03 1.29631E-03 (free atoms)
-2.87575248387007E-21 -3.33256728556978E-03 -1.58418426347259E-03
-2.87575248387007E-21 2.47895952851993E-03 8.31551583206243E-04
-2.87575248387007E-21 -3.33256728556978E-03 -1.58418426347259E-03
-2.87575248387007E-21 2.47895952851993E-03 8.31551583206243E-04
-2.87575248387007E-21 2.36251461585815E-03 -1.50676475360384E-03
-2.87575248387007E-21 -2.62144230001111E-03 1.28103475942708E-03
-2.87575248387007E-21 2.36251461585815E-03 -1.50676475360384E-03
-2.87575248387007E-21 -2.62144230001111E-03 1.28103475942708E-03
-2.87575248387007E-21 -9.82259071855342E-05 -1.54860803215779E-03
-2.87575248387007E-21 1.46848645423364E-03 -2.39699147343590E-03
-2.87575248387007E-21 -9.82259071855342E-05 -1.54860803215779E-03
-2.87575248387007E-21 1.46848645423364E-03 -2.39699147343590E-03
-2.87575248387007E-21 -1.27581636027391E-03 5.90923899717242E-04
-2.87575248387007E-21 5.99076435598775E-04 9.72227228709701E-05
-2.87575248387007E-21 -1.27581636027391E-03 5.90923899717242E-04
-2.87575248387007E-21 5.99076435598775E-04 9.72227228709701E-05
-2.87575248387007E-21 -6.24125218804823E-03 2.01709154764948E-03
-2.87575248387007E-21 6.39348290656338E-03 2.49403326308143E-03
-2.87575248387007E-21 -6.24125218804823E-03 2.01709154764948E-03
-2.87575248387007E-21 6.39348290656338E-03 2.49403326308143E-03
8.38424724756715E-04 -1.34113295965704E-03 -5.11709623739809E-05
-8.38424724756715E-04 -1.34113295965704E-03 -5.11709623739809E-05
9.08534881054886E-04 1.47452500981439E-03 -8.64836642671789E-05
-9.08534881054886E-04 1.47452500981439E-03 -8.64836642671789E-05
8.38424724756715E-04 -1.34113295965704E-03 -5.11709623739809E-05
-8.38424724756715E-04 -1.34113295965704E-03 -5.11709623739809E-05
9.08534881054886E-04 1.47452500981439E-03 -8.64836642671789E-05
-9.08534881054886E-04 1.47452500981439E-03 -8.64836642671789E-05
At the end of Broyden step 7, total energy= -9.30532175416021E+01 Ha.
BROYDEN STEP NUMBER 8
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.053323539624 -9.305E+01 1.785E-06 1.260E+00 2.734E-03
2.529E-03
ETOT 2 -93.053457307273 -1.338E-04 3.412E-07 2.808E-02 1.117E-03
2.173E-03
ETOT 3 -93.053459967559 -2.660E-06 1.849E-07 1.601E-03 5.225E-05
2.169E-03
ETOT 4 -93.053460055038 -8.748E-08 9.413E-08 5.085E-04 2.620E-05
2.171E-03
ETOT 5 -93.053460117738 -6.270E-08 5.818E-08 1.986E-05 1.212E-05
2.171E-03
ETOT 6 -93.053460120744 -3.007E-09 3.131E-08 5.716E-07 4.427E-06
2.170E-03
ETOT 7 -93.053460120859 -1.151E-10 2.030E-08 4.437E-07 8.906E-07
2.170E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 8.906E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.47292289E-05 sigma(3 2)= 9.30002378E-07
sigma(2 2)= 3.37186334E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.50075201E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.36652790577850E-19 2.28582193110785E+00 1.06207110334604E+01
1.36652790577850E-19 6.36820127323789E+00 1.19840546357026E+01
7.21573026976491E+00 2.28582193110785E+00 1.06207110334604E+01
7.21573026976491E+00 6.36820127323789E+00 1.19840546357026E+01
3.60786513488245E+00 1.63129236440646E-01 9.36443965698155E+00
3.60786513488245E+00 7.06743969188943E+00 9.40807791719099E+00
1.08235954046474E+01 1.63129236440646E-01 9.36443965698155E+00
1.08235954046474E+01 7.06743969188943E+00 9.40807791719099E+00
3.60786513488245E+00 3.72381344961174E+00 6.53781918957966E+00
3.60786513488245E+00 1.07939802682728E+01 6.96114921330581E+00
1.08235954046474E+01 3.72381344961174E+00 6.53781918957966E+00
1.08235954046474E+01 1.07939802682728E+01 6.96114921330581E+00
1.36652790577850E-19 3.60905764803756E+00 4.04354116967894E+00
1.36652790577850E-19 1.08315003350277E+01 4.30827726833498E+00
7.21573026976491E+00 3.60905764803756E+00 4.04354116967894E+00
7.21573026976491E+00 1.08315003350277E+01 4.30827726833498E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17394587554075E+00 -4.84571969635735E-02 -1.08614584017788E-01
2.17394587554075E+00 -4.84571969635735E-02 -1.08614584017788E-01
-2.17772558211084E+00 7.26554884054861E+00 -1.06123638755862E-01
2.17772558211084E+00 7.26554884054861E+00 -1.06123638755862E-01
5.04178439422416E+00 -4.84571969635735E-02 -1.08614584017788E-01
9.38967614530565E+00 -4.84571969635735E-02 -1.08614584017788E-01
5.03800468765407E+00 7.26554884054861E+00 -1.06123638755862E-01
9.39345585187575E+00 7.26554884054861E+00 -1.06123638755862E-01
Cartesian forces (hart/bohr); max,rms= 2.17027E-03 9.25054E-04 (free atoms)
-1.16788448999773E-20 -1.57270135682922E-04 1.49180407451952E-04
-1.16788448999773E-20 7.55053943901425E-04 5.79794006486844E-05
-1.16788448999773E-20 -1.57270135682922E-04 1.49180407451952E-04
-1.16788448999773E-20 7.55053943901425E-04 5.79794006486844E-05
-1.16788448999773E-20 -2.33171398019449E-04 -2.17027361136668E-03
-1.16788448999773E-20 -1.81998602943713E-03 1.13225325265867E-03
-1.16788448999773E-20 -2.33171398019449E-04 -2.17027361136668E-03
-1.16788448999773E-20 -1.81998602943713E-03 1.13225325265867E-03
-1.16788448999773E-20 6.23201099193446E-04 -1.23244685638241E-03
-1.16788448999773E-20 1.08107170468486E-03 -1.67426633520732E-03
-1.16788448999773E-20 6.23201099193446E-04 -1.23244685638241E-03
-1.16788448999773E-20 1.08107170468486E-03 -1.67426633520732E-03
-1.16788448999773E-20 -1.61647167859488E-03 3.17595024178575E-04
-1.16788448999773E-20 8.56025224706209E-04 -1.53661160907756E-03
-1.16788448999773E-20 -1.61647167859488E-03 3.17595024178575E-04
-1.16788448999773E-20 8.56025224706209E-04 -1.53661160907756E-03
-1.16788448999773E-20 -7.12457360469178E-03 1.92902842869963E-03
-1.16788448999773E-20 7.37193128846278E-03 2.22514146739585E-03
-1.16788448999773E-20 -7.12457360469178E-03 1.92902842869963E-03
-1.16788448999773E-20 7.37193128846278E-03 2.22514146739585E-03
6.13807915824171E-04 -1.28447867718004E-03 2.09408430741971E-04
-6.13807915824171E-04 -1.28447867718004E-03 2.09408430741971E-04
6.75234616125150E-04 1.41657346991876E-03 1.91801784758332E-04
-6.75234616125150E-04 1.41657346991876E-03 1.91801784758332E-04
6.13807915824171E-04 -1.28447867718004E-03 2.09408430741971E-04
-6.13807915824171E-04 -1.28447867718004E-03 2.09408430741971E-04
6.75234616125150E-04 1.41657346991876E-03 1.91801784758332E-04
-6.75234616125150E-04 1.41657346991876E-03 1.91801784758332E-04
At the end of Broyden step 8, total energy= -9.30534601208592E+01 Ha.
BROYDEN STEP NUMBER 9
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.053522658549 -9.305E+01 2.820E-07 1.936E-01 1.060E-03
2.445E-03
ETOT 2 -93.053550780300 -2.812E-05 7.081E-08 3.248E-03 6.596E-04
2.475E-03
ETOT 3 -93.053551231792 -4.515E-07 2.684E-08 1.630E-04 2.932E-05
2.474E-03
ETOT 4 -93.053551244266 -1.247E-08 2.100E-08 8.708E-05 1.355E-05
2.475E-03
ETOT 5 -93.053551253474 -9.208E-09 9.525E-09 4.490E-06 4.470E-06
2.475E-03
ETOT 6 -93.053551253956 -4.825E-10 1.228E-08 1.117E-07 1.841E-06
2.475E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.841E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.62406822E-05 sigma(3 2)= 8.53259959E-07
sigma(2 2)= 3.45352557E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.04925199E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-5.31125458916397E-19 2.28137127435959E+00 1.06166278424274E+01
-5.31125458916397E-19 6.37044186632270E+00 1.19848135723040E+01
7.21573026976491E+00 2.28137127435959E+00 1.06166278424274E+01
7.21573026976491E+00 6.37044186632270E+00 1.19848135723040E+01
3.60786513488245E+00 1.68465961676361E-01 9.36064595441138E+00
3.60786513488245E+00 7.06172553849630E+00 9.41040273233815E+00
1.08235954046474E+01 1.68465961676361E-01 9.36064595441138E+00
1.08235954046474E+01 7.06172553849630E+00 9.41040273233815E+00
3.60786513488245E+00 3.72478345246471E+00 6.53247700897999E+00
3.60786513488245E+00 1.07964211970794E+01 6.95990832816263E+00
1.08235954046474E+01 3.72478345246471E+00 6.53247700897999E+00
1.08235954046474E+01 1.07964211970794E+01 6.95990832816263E+00
-5.31125458916398E-19 3.60711370962949E+00 4.04243544907323E+00
-5.31125458916398E-19 1.08325172951873E+01 4.31019517571720E+00
7.21573026976491E+00 3.60711370962949E+00 4.04243544907323E+00
7.21573026976491E+00 1.08325172951873E+01 4.31019517571720E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.17137164838699E+00 -5.19921859847370E-02 -1.10345534195187E-01
2.17137164838699E+00 -5.19921859847370E-02 -1.10345534195187E-01
-2.17504047505759E+00 7.26941984180400E+00 -1.07907911391191E-01
2.17504047505759E+00 7.26941984180400E+00 -1.07907911391191E-01
5.04435862137792E+00 -5.19921859847370E-02 -1.10345534195187E-01
9.38710191815190E+00 -5.19921859847370E-02 -1.10345534195187E-01
5.04068979470732E+00 7.26941984180400E+00 -1.07907911391191E-01
9.39077074482249E+00 7.26941984180400E+00 -1.07907911391191E-01
Cartesian forces (hart/bohr); max,rms= 2.47497E-03 8.57658E-04 (free atoms)
4.37224038063743E-21 1.13513577085316E-03 8.34078188356722E-04
4.37224038063743E-21 -1.66851200991917E-04 -4.53120826582948E-05
4.37224038063743E-21 1.13513577085316E-03 8.34078188356722E-04
4.37224038063743E-21 -1.66851200991917E-04 -4.53120826582948E-05
4.37224038063743E-21 -1.13928806718372E-03 -2.47496610832728E-03
4.37224038063743E-21 -9.33363815871064E-04 5.07418877007407E-04
4.37224038063743E-21 -1.13928806718372E-03 -2.47496610832728E-03
4.37224038063743E-21 -9.33363815871064E-04 5.07418877007406E-04
4.37224038063743E-21 6.76840639787239E-04 -8.82770508899837E-04
4.37224038063743E-21 6.07915450843241E-04 -1.08510111949347E-03
4.37224038063743E-21 6.76840639787239E-04 -8.82770508899837E-04
4.37224038063743E-21 6.07915450843241E-04 -1.08510111949347E-03
4.37224038063743E-21 -1.27068504578646E-03 5.99035561789002E-06
4.37224038063743E-21 7.55144379473324E-04 -1.83296424023176E-03
4.37224038063743E-21 -1.27068504578646E-03 5.99035561789002E-06
4.37224038063743E-21 7.55144379473325E-04 -1.83296424023176E-03
4.37224038063743E-21 -7.47183962091151E-03 1.86307123879173E-03
4.37224038063743E-21 7.52647129490319E-03 2.40177583986642E-03
4.37224038063743E-21 -7.47183962091151E-03 1.86307123879173E-03
4.37224038063743E-21 7.52647129490319E-03 2.40177583986642E-03
3.89638036006278E-04 -1.22798803369292E-03 1.85546767273699E-04
-3.89638036006278E-04 -1.22798803369292E-03 1.85546767273699E-04
4.44906215532344E-04 1.36824814113518E-03 1.68843012711536E-04
-4.44906215532344E-04 1.36824814113518E-03 1.68843012711536E-04
3.89638036006278E-04 -1.22798803369292E-03 1.85546767273699E-04
-3.89638036006279E-04 -1.22798803369292E-03 1.85546767273699E-04
4.44906215532344E-04 1.36824814113518E-03 1.68843012711536E-04
-4.44906215532344E-04 1.36824814113518E-03 1.68843012711536E-04
At the end of Broyden step 9, total energy= -9.30535512539562E+01 Ha.
BROYDEN STEP NUMBER 10
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.053602939439 -9.305E+01 3.138E-07 4.350E-01 1.076E-03
2.426E-03
ETOT 2 -93.053670688381 -6.775E-05 1.180E-07 7.368E-03 1.177E-03
2.406E-03
ETOT 3 -93.053671851828 -1.163E-06 3.754E-08 3.265E-04 6.356E-05
2.397E-03
ETOT 4 -93.053671883383 -3.155E-08 3.441E-08 1.175E-04 2.353E-05
2.397E-03
ETOT 5 -93.053671897570 -1.419E-08 1.708E-08 5.934E-06 5.514E-06
2.396E-03
ETOT 6 -93.053671898313 -7.430E-10 2.046E-08 2.924E-07 2.546E-06
2.396E-03
ETOT 7 -93.053671898343 -3.018E-11 1.052E-08 1.613E-07 3.972E-07
2.396E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 3.972E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.76670727E-05 sigma(3 2)= 4.28371229E-07
sigma(2 2)= 3.53188541E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.05905377E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
7.68846515366474E-19 2.27782868390461E+00 1.06135311931374E+01
7.68846515366474E-19 6.37307807495671E+00 1.19860884983332E+01
7.21573026976491E+00 2.27782868390461E+00 1.06135311931374E+01
7.21573026976491E+00 6.37307807495671E+00 1.19860884983332E+01
3.60786513488245E+00 1.72579086009405E-01 9.35160843177014E+00
3.60786513488245E+00 7.05390788067789E+00 9.41350513374119E+00
1.08235954046474E+01 1.72579086009405E-01 9.35160843177014E+00
1.08235954046474E+01 7.05390788067789E+00 9.41350513374119E+00
3.60786513488245E+00 3.72661955248441E+00 6.52523875264487E+00
3.60786513488245E+00 1.08003884497595E+01 6.95606173755097E+00
1.08235954046474E+01 3.72661955248441E+00 6.52523875264487E+00
1.08235954046474E+01 1.08003884497595E+01 6.95606173755097E+00
7.68846515366474E-19 3.60280868974722E+00 4.04147634902358E+00
7.68846515366474E-19 1.08349125701478E+01 4.30926144258399E+00
7.21573026976491E+00 3.60280868974722E+00 4.04147634902358E+00
7.21573026976491E+00 1.08349125701478E+01 4.30926144258399E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16791326417226E+00 -5.81914489584820E-02 -1.11863378233296E-01
2.16791326417226E+00 -5.81914489584820E-02 -1.11863378233296E-01
-2.17134383545519E+00 7.27626274276765E+00 -1.09529232013621E-01
2.17134383545519E+00 7.27626274276765E+00 -1.09529232013621E-01
5.04781700559264E+00 -5.81914489584820E-02 -1.11863378233296E-01
9.38364353393717E+00 -5.81914489584820E-02 -1.11863378233296E-01
5.04438643430971E+00 7.27626274276765E+00 -1.09529232013621E-01
9.38707410522010E+00 7.27626274276765E+00 -1.09529232013621E-01
Cartesian forces (hart/bohr); max,rms= 2.39574E-03 8.51159E-04 (free atoms)
-1.12709266893297E-21 2.01952527572231E-03 1.29906221396068E-03
-1.12709266893297E-21 -1.05282190846713E-03 -5.26828086056175E-05
-1.12709266893297E-21 2.01952527572231E-03 1.29906221396068E-03
-1.12709266893297E-21 -1.05282190846713E-03 -5.26828086056175E-05
-1.12709266893297E-21 -1.52426565786230E-03 -2.39574271603782E-03
-1.12709266893297E-21 3.08380410192479E-04 -4.04032443881731E-04
-1.12709266893297E-21 -1.52426565786230E-03 -2.39574271603782E-03
-1.12709266893297E-21 3.08380410192479E-04 -4.04032443881731E-04
-1.12709266893297E-21 6.14956595066962E-04 -3.98881830583162E-04
-1.12709266893297E-21 -3.25549418881020E-04 -4.19578150867929E-04
-1.12709266893297E-21 6.14956595066962E-04 -3.98881830583162E-04
-1.12709266893297E-21 -3.25549418881020E-04 -4.19578150867929E-04
-1.12709266893297E-21 -4.67994844800302E-04 -4.87437204814859E-04
-1.12709266893297E-21 4.62712645181930E-04 -1.87398395902417E-03
-1.12709266893297E-21 -4.67994844800302E-04 -4.87437204814859E-04
-1.12709266893297E-21 4.62712645181930E-04 -1.87398395902417E-03
-1.12709266893297E-21 -7.91072809403156E-03 1.67976902630956E-03
-1.12709266893297E-21 7.56439671257129E-03 2.75094168186119E-03
-1.12709266893297E-21 -7.91072809403155E-03 1.67976902630956E-03
-1.12709266893297E-21 7.56439671257129E-03 2.75094168186119E-03
3.60695346330215E-05 -1.12819005748279E-03 8.60322127193641E-05
-3.60695346330215E-05 -1.12819005748279E-03 8.60322127193641E-05
7.84752901542239E-05 1.28388420013645E-03 6.52508831225610E-05
-7.84752901542239E-05 1.28388420013645E-03 6.52508831225610E-05
3.60695346330215E-05 -1.12819005748279E-03 8.60322127193641E-05
-3.60695346330215E-05 -1.12819005748279E-03 8.60322127193641E-05
7.84752901542239E-05 1.28388420013645E-03 6.52508831225610E-05
-7.84752901542239E-05 1.28388420013645E-03 6.52508831225610E-05
At the end of Broyden step 10, total energy= -9.30536718983431E+01 Ha.
BROYDEN STEP NUMBER 11
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.053673146000 -9.305E+01 3.505E-07 8.440E-01 1.541E-03
2.825E-03
ETOT 2 -93.053802222516 -1.291E-04 1.966E-07 1.477E-02 1.713E-03
1.926E-03
ETOT 3 -93.053804512347 -2.290E-06 7.574E-08 6.394E-04 1.019E-04
1.918E-03
ETOT 4 -93.053804576039 -6.369E-08 5.948E-08 1.682E-04 3.267E-05
1.921E-03
ETOT 5 -93.053804599120 -2.308E-08 3.330E-08 8.444E-06 7.356E-06
1.924E-03
ETOT 6 -93.053804600382 -1.262E-09 3.548E-08 5.795E-07 3.786E-06
1.924E-03
ETOT 7 -93.053804600450 -6.795E-11 2.063E-08 2.767E-07 6.588E-07
1.925E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 6.588E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.81367460E-05 sigma(3 2)= -2.20437998E-07
sigma(2 2)= 3.54446767E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.72616340E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-5.91089299992132E-19 2.27721093549278E+00 1.06123750256875E+01
-5.91089299992132E-19 6.37422595191609E+00 1.19883900305989E+01
7.21573026976491E+00 2.27721093549278E+00 1.06123750256875E+01
7.21573026976491E+00 6.37422595191609E+00 1.19883900305989E+01
3.60786513488245E+00 1.74396535393954E-01 9.33577214756470E+00
3.60786513488245E+00 7.04634856249210E+00 9.41513139583939E+00
1.08235954046474E+01 1.74396535393954E-01 9.33577214756470E+00
1.08235954046474E+01 7.04634856249210E+00 9.41513139583939E+00
3.60786513488245E+00 3.72867395802821E+00 6.51682321989740E+00
3.60786513488245E+00 1.08049283846308E+01 6.95116883897556E+00
1.08235954046474E+01 3.72867395802821E+00 6.51682321989740E+00
1.08235954046474E+01 1.08049283846308E+01 6.95116883897556E+00
-5.91089299992132E-19 3.59757391586467E+00 4.03967273778509E+00
-5.91089299992132E-19 1.08380490143076E+01 4.30613563558932E+00
7.21573026976491E+00 3.59757391586467E+00 4.03967273778509E+00
7.21573026976491E+00 1.08380490143076E+01 4.30613563558932E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16406857338098E+00 -6.72564559863120E-02 -1.13654205489687E-01
2.16406857338098E+00 -6.72564559863120E-02 -1.13654205489687E-01
-2.16713120279213E+00 7.28635073120673E+00 -1.11498058219790E-01
2.16713120279213E+00 7.28635073120673E+00 -1.11498058219790E-01
5.05166169638393E+00 -6.72564559863120E-02 -1.13654205489687E-01
9.37979884314589E+00 -6.72564559863120E-02 -1.13654205489687E-01
5.04859906697278E+00 7.28635073120673E+00 -1.11498058219790E-01
9.38286147255704E+00 7.28635073120673E+00 -1.11498058219790E-01
Cartesian forces (hart/bohr); max,rms= 1.92468E-03 8.51827E-04 (free atoms)
3.13855958134406E-21 1.92468407337922E-03 1.24864853572823E-03
3.13855958134406E-21 -1.44756242033730E-03 -5.50137179362385E-05
3.13855958134406E-21 1.92468407337922E-03 1.24864853572823E-03
3.13855958134406E-21 -1.44756242033730E-03 -5.50137179362385E-05
3.13855958134406E-21 -1.02555729123129E-03 -1.63086259596584E-03
3.13855958134406E-21 1.39968183757500E-03 -1.12812863730847E-03
3.13855958134406E-21 -1.02555729123129E-03 -1.63086259596584E-03
3.13855958134406E-21 1.39968183757500E-03 -1.12812863730847E-03
3.13855958134406E-21 5.37930356790378E-04 2.02997545500152E-05
3.13855958134406E-21 -1.51978017721045E-03 -3.75887767656878E-05
3.13855958134406E-21 5.37930356790378E-04 2.02997545500152E-05
3.13855958134406E-21 -1.51978017721045E-03 -3.75887767656878E-05
3.13855958134406E-21 5.53544945773524E-04 -9.83642154825306E-04
3.13855958134406E-21 3.89546812349471E-05 -1.66259751727985E-03
3.13855958134406E-21 5.53544945773524E-04 -9.83642154825306E-04
3.13855958134406E-21 3.89546812349471E-05 -1.66259751727985E-03
3.13855958134406E-21 -8.40500526090008E-03 1.31096272508561E-03
3.13855958134406E-21 7.60136108750885E-03 3.03337195558069E-03
3.13855958134406E-21 -8.40500526090008E-03 1.31096272508561E-03
3.13855958134406E-21 7.60136108750885E-03 3.03337195558069E-03
-3.43802389909244E-04 -9.98677975847124E-04 -1.44584852519859E-05
3.43802389909244E-04 -9.98677975847124E-04 -1.44584852519859E-05
-3.20211362555864E-04 1.16955205955573E-03 -4.32663001795860E-05
3.20211362555864E-04 1.16955205955573E-03 -4.32663001795860E-05
-3.43802389909244E-04 -9.98677975847124E-04 -1.44584852519859E-05
3.43802389909244E-04 -9.98677975847124E-04 -1.44584852519859E-05
-3.20211362555864E-04 1.16955205955573E-03 -4.32663001795860E-05
3.20211362555864E-04 1.16955205955573E-03 -4.32663001795860E-05
At the end of Broyden step 11, total energy= -9.30538046004500E+01 Ha.
BROYDEN STEP NUMBER 12
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.053759140996 -9.305E+01 3.906E-07 1.062E+00 1.789E-03
2.958E-03
ETOT 2 -93.053921991352 -1.629E-04 2.498E-07 1.667E-02 1.961E-03
2.482E-03
ETOT 3 -93.053924613248 -2.622E-06 9.838E-08 7.009E-04 9.545E-05
2.491E-03
ETOT 4 -93.053924678934 -6.569E-08 7.695E-08 2.110E-04 3.428E-05
2.493E-03
ETOT 5 -93.053924707303 -2.837E-08 4.486E-08 1.040E-05 9.039E-06
2.495E-03
ETOT 6 -93.053924708942 -1.639E-09 4.635E-08 7.352E-07 4.621E-06
2.495E-03
ETOT 7 -93.053924709020 -7.827E-11 2.812E-08 3.087E-07 8.447E-07
2.496E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 8.447E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.72852727E-05 sigma(3 2)= -7.89251171E-07
sigma(2 2)= 3.46180788E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.46914509E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.51845398654995E-19 2.27988089856920E+00 1.06133142695852E+01
1.51845398654995E-19 6.37284188161169E+00 1.19913327035563E+01
7.21573026976491E+00 2.27988089856920E+00 1.06133142695852E+01
7.21573026976491E+00 6.37284188161169E+00 1.19913327035563E+01
3.60786513488245E+00 1.74189463329427E-01 9.31607002434714E+00
3.60786513488245E+00 7.04169082130434E+00 9.41394324593765E+00
1.08235954046474E+01 1.74189463329427E-01 9.31607002434714E+00
1.08235954046474E+01 7.04169082130434E+00 9.41394324593765E+00
3.60786513488245E+00 3.73058721973125E+00 6.50884030783586E+00
3.60786513488245E+00 1.08077632252417E+01 6.94679742381579E+00
1.08235954046474E+01 3.73058721973125E+00 6.50884030783586E+00
1.08235954046474E+01 1.08077632252417E+01 6.94679742381579E+00
1.51845398654995E-19 3.59361050283523E+00 4.03637124067708E+00
1.51845398654995E-19 1.08408523716831E+01 4.30168383461381E+00
7.21573026976491E+00 3.59361050283523E+00 4.03637124067708E+00
7.21573026976491E+00 1.08408523716831E+01 4.30168383461381E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16085517481085E+00 -7.78602633746072E-02 -1.15747375044799E-01
2.16085517481085E+00 -7.78602633746072E-02 -1.15747375044799E-01
-2.16349729751722E+00 7.29824825249073E+00 -1.13831662282078E-01
2.16349729751722E+00 7.29824825249073E+00 -1.13831662282078E-01
5.05487509495405E+00 -7.78602633746072E-02 -1.15747375044799E-01
9.37658544457576E+00 -7.78602633746072E-02 -1.15747375044799E-01
5.05223297224769E+00 7.29824825249073E+00 -1.13831662282078E-01
9.37922756728213E+00 7.29824825249073E+00 -1.13831662282078E-01
Cartesian forces (hart/bohr); max,rms= 2.49553E-03 8.30209E-04 (free atoms)
1.07694189008047E-20 8.34924984312521E-04 6.58605496490135E-04
1.07694189008047E-20 -1.14960798805513E-03 -1.22006804601000E-04
1.07694189008047E-20 8.34924984312521E-04 6.58605496490135E-04
1.07694189008047E-20 -1.14960798805513E-03 -1.22006804601000E-04
1.07694189008047E-20 1.46245524751007E-04 -3.50037839319611E-04
1.07694189008047E-20 1.89542544901628E-03 -1.30332246160819E-03
1.07694189008047E-20 1.46245524751007E-04 -3.50037839319611E-04
1.07694189008047E-20 1.89542544901628E-03 -1.30332246160819E-03
1.07694189008047E-20 5.11268394527137E-04 2.07848352738809E-04
1.07694189008047E-20 -2.49552938483799E-03 -1.15453589643006E-04
1.07694189008047E-20 5.11268394527137E-04 2.07848352738809E-04
1.07694189008047E-20 -2.49552938483799E-03 -1.15453589643006E-04
1.07694189008047E-20 1.40129115964758E-03 -1.25282611771052E-03
1.07694189008047E-20 -3.99414207694467E-04 -1.22844065523102E-03
1.07694189008047E-20 1.40129115964758E-03 -1.25282611771052E-03
1.07694189008047E-20 -3.99414207694467E-04 -1.22844065523102E-03
1.07694189008047E-20 -8.84870092382719E-03 7.68231615695632E-04
1.07694189008047E-20 7.75339554324765E-03 2.98944123655908E-03
1.07694189008047E-20 -8.84870092382719E-03 7.68231615695632E-04
1.07694189008047E-20 7.75339554324765E-03 2.98944123655908E-03
-6.09284282113980E-04 -8.66408691671406E-04 -4.38635237843449E-05
6.09284282113980E-04 -8.66408691671407E-04 -4.38635237843449E-05
-6.04689827745346E-04 1.04175941612770E-03 -8.21560929008096E-05
6.04689827745346E-04 1.04175941612770E-03 -8.21560929008096E-05
-6.09284282113980E-04 -8.66408691671406E-04 -4.38635237843449E-05
6.09284282113980E-04 -8.66408691671407E-04 -4.38635237843449E-05
-6.04689827745346E-04 1.04175941612770E-03 -8.21560929008096E-05
6.04689827745346E-04 1.04175941612770E-03 -8.21560929008096E-05
At the end of Broyden step 12, total energy= -9.30539247090202E+01 Ha.
BROYDEN STEP NUMBER 13
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.053901331921 -9.305E+01 2.559E-07 7.191E-01 1.503E-03
2.649E-03
ETOT 2 -93.054012450541 -1.111E-04 1.931E-07 1.053E-02 1.638E-03
2.698E-03
ETOT 3 -93.054014149262 -1.699E-06 7.310E-08 4.018E-04 6.772E-05
2.698E-03
ETOT 4 -93.054014189081 -3.982E-08 6.041E-08 1.312E-04 2.832E-05
2.699E-03
ETOT 5 -93.054014206943 -1.786E-08 3.515E-08 6.160E-06 8.646E-06
2.699E-03
ETOT 6 -93.054014208044 -1.101E-09 3.619E-08 4.577E-07 4.008E-06
2.699E-03
ETOT 7 -93.054014208096 -5.256E-11 2.207E-08 1.963E-07 6.809E-07
2.699E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 6.809E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.57343397E-05 sigma(3 2)= -9.21085342E-07
sigma(2 2)= 3.32760809E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.76558189E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
2.22716384524319E-19 2.28354103262780E+00 1.06151609275141E+01
2.22716384524319E-19 6.36986370753517E+00 1.19935913256278E+01
7.21573026976491E+00 2.28354103262780E+00 1.06151609275141E+01
7.21573026976491E+00 6.36986370753517E+00 1.19935913256278E+01
3.60786513488245E+00 1.73703147655955E-01 9.30033227879635E+00
3.60786513488245E+00 7.04135620899675E+00 9.41070824110026E+00
1.08235954046474E+01 1.73703147655955E-01 9.30033227879635E+00
1.08235954046474E+01 7.04135620899675E+00 9.41070824110026E+00
3.60786513488245E+00 3.73225434489895E+00 6.50348571524919E+00
3.60786513488245E+00 1.08067416814360E+01 6.94390940860282E+00
1.08235954046474E+01 3.73225434489895E+00 6.50348571524919E+00
1.08235954046474E+01 1.08067416814360E+01 6.94390940860282E+00
2.22716384524319E-19 3.59282710587741E+00 4.03217809044702E+00
2.22716384524319E-19 1.08421472632782E+01 4.29730119670480E+00
7.21573026976491E+00 3.59282710587741E+00 4.03217809044702E+00
7.21573026976491E+00 1.08421472632782E+01 4.29730119670480E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.15940054609692E+00 -8.68231696085785E-02 -1.17491074417112E-01
2.15940054609692E+00 -8.68231696085785E-02 -1.17491074417112E-01
-2.16172132235483E+00 7.30840337155432E+00 -1.15812201287379E-01
2.16172132235483E+00 7.30840337155432E+00 -1.15812201287379E-01
5.05632972366798E+00 -8.68231696085786E-02 -1.17491074417112E-01
9.37513081586184E+00 -8.68231696085785E-02 -1.17491074417112E-01
5.05400894741007E+00 7.30840337155432E+00 -1.15812201287379E-01
9.37745159211974E+00 7.30840337155432E+00 -1.15812201287379E-01
Cartesian forces (hart/bohr); max,rms= 2.69876E-03 8.10357E-04 (free atoms)
5.30340941305427E-21 -4.62978621080876E-04 -6.91479844928428E-05
5.30340941305427E-21 -4.52223571319573E-04 -2.56459551655069E-04
5.30340941305427E-21 -4.62978621080876E-04 -6.91479844928428E-05
5.30340941305427E-21 -4.52223571319573E-04 -2.56459551655069E-04
5.30340941305427E-21 1.11977785652100E-03 7.13891636918838E-04
5.30340941305427E-21 1.68218369488324E-03 -9.33996664833235E-04
5.30340941305427E-21 1.11977785652100E-03 7.13891636918838E-04
5.30340941305427E-21 1.68218369488324E-03 -9.33996664833235E-04
5.30340941305427E-21 5.41921710918168E-04 1.41463511642886E-04
5.30340941305427E-21 -2.69876050306164E-03 -4.62325497231423E-04
5.30340941305427E-21 5.41921710918168E-04 1.41463511642886E-04
5.30340941305427E-21 -2.69876050306164E-03 -4.62325497231423E-04
5.30340941305427E-21 1.68871558268804E-03 -1.16747219777508E-03
5.30340941305427E-21 -6.88638371869215E-04 -7.18246302553485E-04
5.30340941305427E-21 1.68871558268804E-03 -1.16747219777508E-03
5.30340941305427E-21 -6.88638371869215E-04 -7.18246302553485E-04
5.30340941305427E-21 -9.10123760235066E-03 2.27699229353095E-04
5.30340941305427E-21 8.04560518468452E-03 2.54881887256422E-03
5.30340941305427E-21 -9.10123760235066E-03 2.27699229353095E-04
5.30340941305427E-21 8.04560518468452E-03 2.54881887256422E-03
-6.58631564452389E-04 -7.68593539020093E-04 1.65978334454019E-05
6.58631564452389E-04 -7.68593539020093E-04 1.65978334454019E-05
-6.64621274244109E-04 9.31410859013591E-04 -2.87103594143538E-05
6.64621274244109E-04 9.31410859013591E-04 -2.87103594143538E-05
-6.58631564452389E-04 -7.68593539020093E-04 1.65978334454019E-05
6.58631564452389E-04 -7.68593539020093E-04 1.65978334454019E-05
-6.64621274244109E-04 9.31410859013591E-04 -2.87103594143538E-05
6.64621274244109E-04 9.31410859013591E-04 -2.87103594143538E-05
At the end of Broyden step 13, total energy= -9.30540142080963E+01 Ha.
BROYDEN STEP NUMBER 14
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.053985589384 -9.305E+01 2.382E-07 7.600E-01 1.553E-03
2.485E-03
ETOT 2 -93.054101920007 -1.163E-04 1.536E-07 1.080E-02 1.705E-03
2.169E-03
ETOT 3 -93.054103751635 -1.832E-06 6.269E-08 3.705E-04 7.343E-05
2.162E-03
ETOT 4 -93.054103796528 -4.489E-08 5.016E-08 9.040E-05 3.142E-05
2.162E-03
ETOT 5 -93.054103811623 -1.510E-08 3.023E-08 4.191E-06 9.163E-06
2.160E-03
ETOT 6 -93.054103812581 -9.579E-10 3.060E-08 3.330E-07 4.050E-06
2.159E-03
ETOT 7 -93.054103812631 -5.006E-11 1.933E-08 1.734E-07 6.208E-07
2.159E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 6.208E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.39513549E-05 sigma(3 2)= -5.97304094E-07
sigma(2 2)= 3.16875189E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.35318857E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-4.32580755343000E-20 2.28651536908860E+00 1.06168902672740E+01
-4.32580755343001E-20 6.36629259608646E+00 1.19951855728045E+01
7.21573026976491E+00 2.28651536908860E+00 1.06168902672740E+01
7.21573026976491E+00 6.36629259608646E+00 1.19951855728045E+01
3.60786513488245E+00 1.74627836690512E-01 9.28685891244493E+00
3.60786513488245E+00 7.04363955474684E+00 9.40634019989369E+00
1.08235954046474E+01 1.74627836690512E-01 9.28685891244493E+00
1.08235954046474E+01 7.04363955474684E+00 9.40634019989369E+00
3.60786513488245E+00 3.73464306298657E+00 6.49880292335947E+00
3.60786513488245E+00 1.08018148528030E+01 6.94069081660185E+00
1.08235954046474E+01 3.73464306298657E+00 6.49880292335947E+00
1.08235954046474E+01 1.08018148528030E+01 6.94069081660185E+00
-4.32580755343000E-20 3.59460936057003E+00 4.02656613865656E+00
-4.32580755343000E-20 1.08422797956774E+01 4.29217155181320E+00
7.21573026976491E+00 3.59460936057003E+00 4.02656613865656E+00
7.21573026976491E+00 1.08422797956774E+01 4.29217155181320E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.15906697530401E+00 -9.61926813553875E-02 -1.19050418832346E-01
2.15906697530401E+00 -9.61926813553875E-02 -1.19050418832346E-01
-2.16110270340208E+00 7.31910850439370E+00 -1.17656461589468E-01
2.16110270340208E+00 7.31910850439370E+00 -1.17656461589468E-01
5.05666329446090E+00 -9.61926813553875E-02 -1.19050418832346E-01
9.37479724506892E+00 -9.61926813553875E-02 -1.19050418832346E-01
5.05462756636283E+00 7.31910850439370E+00 -1.17656461589468E-01
9.37683297316699E+00 7.31910850439370E+00 -1.17656461589468E-01
Cartesian forces (hart/bohr); max,rms= 2.15917E-03 7.78763E-04 (free atoms)
4.67947889387141E-21 -1.55056614463957E-03 -7.32260605286140E-04
4.67947889387141E-21 3.31480500802080E-04 -4.68812224310967E-04
4.67947889387141E-21 -1.55056614463957E-03 -7.32260605286140E-04
4.67947889387141E-21 3.31480500802080E-04 -4.68812224310967E-04
4.67947889387141E-21 1.54979179528243E-03 1.40237932112392E-03
4.67947889387141E-21 1.04420778531898E-03 -2.60984867236935E-04
4.67947889387141E-21 1.54979179528243E-03 1.40237932112392E-03
4.67947889387141E-21 1.04420778531898E-03 -2.60984867236935E-04
4.67947889387141E-21 6.01515057242544E-04 -3.75235664421633E-05
4.67947889387141E-21 -2.15917040454280E-03 -8.12975758327765E-04
4.67947889387141E-21 6.01515057242544E-04 -3.75235664421633E-05
4.67947889387141E-21 -2.15917040454280E-03 -8.12975758327765E-04
4.67947889387141E-21 1.53332934134454E-03 -8.14641837111458E-04
4.67947889387141E-21 -8.84052997252495E-04 -1.00071069523940E-04
4.67947889387141E-21 1.53332934134454E-03 -8.14641837111458E-04
4.67947889387141E-21 -8.84052997252495E-04 -1.00071069523940E-04
4.67947889387141E-21 -9.26245495036910E-03 -3.60467058444104E-04
4.67947889387141E-21 8.52950882987510E-03 1.72344009457437E-03
4.67947889387141E-21 -9.26245495036910E-03 -3.60467058444104E-04
4.67947889387141E-21 8.52950882987510E-03 1.72344009457437E-03
-5.61641703804450E-04 -6.72622306339318E-04 1.40483164598205E-04
5.61641703804450E-04 -6.72622306339318E-04 1.40483164598205E-04
-5.71441122492530E-04 8.05827899808465E-04 9.04756208943874E-05
5.71441122492530E-04 8.05827899808465E-04 9.04756208943874E-05
-5.61641703804450E-04 -6.72622306339318E-04 1.40483164598205E-04
5.61641703804450E-04 -6.72622306339318E-04 1.40483164598205E-04
-5.71441122492530E-04 8.05827899808465E-04 9.04756208943874E-05
5.71441122492530E-04 8.05827899808465E-04 9.04756208943874E-05
At the end of Broyden step 14, total energy= -9.30541038126312E+01 Ha.
BROYDEN STEP NUMBER 15
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.054042307273 -9.305E+01 2.533E-07 9.998E-01 1.751E-03
2.557E-03
ETOT 2 -93.054193165122 -1.509E-04 1.854E-07 1.544E-02 1.953E-03
1.931E-03
ETOT 3 -93.054195765379 -2.600E-06 7.672E-08 5.099E-04 1.020E-04
1.960E-03
ETOT 4 -93.054195834822 -6.944E-08 5.615E-08 6.945E-05 3.820E-05
1.959E-03
ETOT 5 -93.054195850388 -1.557E-08 3.633E-08 3.563E-06 1.005E-05
1.961E-03
ETOT 6 -93.054195851447 -1.059E-09 3.441E-08 1.641E-07 4.565E-06
1.962E-03
ETOT 7 -93.054195851471 -2.369E-11 2.347E-08 9.265E-08 6.922E-07
1.962E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 6.922E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.24798224E-05 sigma(3 2)= 1.74031398E-07
sigma(2 2)= 3.02423586E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.05096079E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
2.43244649927617E-19 2.28703067700404E+00 1.06174538036099E+01
2.43244649927617E-19 6.36332416640814E+00 1.19957217508749E+01
7.21573026976491E+00 2.28703067700404E+00 1.06174538036099E+01
7.21573026976491E+00 6.36332416640814E+00 1.19957217508749E+01
3.60786513488245E+00 1.78060922787243E-01 9.27584704274454E+00
3.60786513488245E+00 7.04715611785463E+00 9.40204561590424E+00
1.08235954046474E+01 1.78060922787243E-01 9.27584704274454E+00
1.08235954046474E+01 7.04715611785463E+00 9.40204561590424E+00
3.60786513488245E+00 3.73848969517126E+00 6.49375685157626E+00
3.60786513488245E+00 1.07932891891093E+01 6.93585822694191E+00
1.08235954046474E+01 3.73848969517126E+00 6.49375685157626E+00
1.08235954046474E+01 1.07932891891093E+01 6.93585822694191E+00
2.43244649927617E-19 3.59852191943272E+00 4.01962347718074E+00
2.43244649927617E-19 1.08412439971391E+01 4.28621098895687E+00
7.21573026976491E+00 3.59852191943272E+00 4.01962347718074E+00
7.21573026976491E+00 1.08412439971391E+01 4.28621098895687E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.15952520695241E+00 -1.06806348351785E-01 -1.20271306705913E-01
2.15952520695241E+00 -1.06806348351785E-01 -1.20271306705913E-01
-2.16129125417773E+00 7.33128610660954E+00 -1.19237178775436E-01
2.16129125417773E+00 7.33128610660954E+00 -1.19237178775436E-01
5.05620506281249E+00 -1.06806348351785E-01 -1.20271306705913E-01
9.37525547671733E+00 -1.06806348351785E-01 -1.20271306705913E-01
5.05443901558718E+00 7.33128610660954E+00 -1.19237178775436E-01
9.37702152394264E+00 7.33128610660954E+00 -1.19237178775436E-01
Cartesian forces (hart/bohr); max,rms= 1.96166E-03 6.87048E-04 (free atoms)
-8.47411086962896E-21 -1.96165813461648E-03 -1.09758156149655E-03
-8.47411086962896E-21 8.50956744723124E-04 -7.38900562125922E-04
-8.47411086962896E-21 -1.96165813461648E-03 -1.09758156149655E-03
-8.47411086962896E-21 8.50956744723124E-04 -7.38900562125922E-04
-8.47411086962896E-21 1.13264520584369E-03 1.50123266662015E-03
-8.47411086962896E-21 2.52621827115558E-04 4.56731629232401E-04
-8.47411086962896E-21 1.13264520584369E-03 1.50123266662015E-03
-8.47411086962896E-21 2.52621827115558E-04 4.56731629232401E-04
-8.47411086962896E-21 6.46744628667999E-04 -1.92540070131684E-04
-8.47411086962896E-21 -9.36042080690591E-04 -9.15578706071575E-04
-8.47411086962896E-21 6.46744628667999E-04 -1.92540070131684E-04
-8.47411086962896E-21 -9.36042080690591E-04 -9.15578706071575E-04
-8.47411086962896E-21 1.00012970736247E-03 -2.83906129804391E-04
-8.47411086962896E-21 -9.75032270095409E-04 5.77189111856046E-04
-8.47411086962896E-21 1.00012970736247E-03 -2.83906129804391E-04
-8.47411086962896E-21 -9.75032270095409E-04 5.77189111856046E-04
-8.47411086962896E-21 -9.40067048627091E-03 -9.63437924497283E-04
-8.47411086962896E-21 9.21145351478515E-03 5.75046835848886E-04
-8.47411086962896E-21 -9.40067048627091E-03 -9.63437924497283E-04
-8.47411086962896E-21 9.21145351478515E-03 5.75046835848886E-04
-3.70596232298163E-04 -5.60295901318469E-04 2.95762040951850E-04
3.70596232298163E-04 -5.60295901318469E-04 2.95762040951850E-04
-3.77457836891370E-04 6.49721572906164E-04 2.45110314333110E-04
3.77457836891370E-04 6.49721572906164E-04 2.45110314333110E-04
-3.70596232298163E-04 -5.60295901318469E-04 2.95762040951850E-04
3.70596232298163E-04 -5.60295901318469E-04 2.95762040951850E-04
-3.77457836891370E-04 6.49721572906164E-04 2.45110314333110E-04
3.77457836891370E-04 6.49721572906164E-04 2.45110314333110E-04
At the end of Broyden step 15, total energy= -9.30541958514707E+01 Ha.
BROYDEN STEP NUMBER 16
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.054145568364 -9.305E+01 3.533E-07 7.996E-01 1.525E-03
2.175E-03
ETOT 2 -93.054263359690 -1.178E-04 1.718E-07 1.391E-02 1.718E-03
1.387E-03
ETOT 3 -93.054265530294 -2.171E-06 6.926E-08 4.683E-04 9.869E-05
1.400E-03
ETOT 4 -93.054265591024 -6.073E-08 5.592E-08 5.320E-05 3.458E-05
1.398E-03
ETOT 5 -93.054265601830 -1.081E-08 3.523E-08 3.631E-06 8.090E-06
1.397E-03
ETOT 6 -93.054265602633 -8.023E-10 3.386E-08 1.454E-07 4.050E-06
1.397E-03
ETOT 7 -93.054265602660 -2.696E-11 2.257E-08 1.135E-07 5.832E-07
1.397E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 5.832E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.21127946E-05 sigma(3 2)= 1.00794972E-06
sigma(2 2)= 2.96501096E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.76754179E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-4.22776305545617E-19 2.28413702407411E+00 1.06160751071756E+01
-4.22776305545617E-19 6.36256281079061E+00 1.19946300211602E+01
7.21573026976491E+00 2.28413702407411E+00 1.06160751071756E+01
7.21573026976491E+00 6.36256281079061E+00 1.19946300211602E+01
3.60786513488245E+00 1.82885154239498E-01 9.27025271975391E+00
3.60786513488245E+00 7.04965752676295E+00 9.40010336915085E+00
1.08235954046474E+01 1.82885154239498E-01 9.27025271975391E+00
1.08235954046474E+01 7.04965752676295E+00 9.40010336915085E+00
3.60786513488245E+00 3.74311495855353E+00 6.48917193488462E+00
3.60786513488245E+00 1.07848445930039E+01 6.93019909909344E+00
1.08235954046474E+01 3.74311495855353E+00 6.48917193488462E+00
1.08235954046474E+01 1.07848445930039E+01 6.93019909909344E+00
-4.22776305545617E-19 3.60272660231588E+00 4.01376329965212E+00
-4.22776305545617E-19 1.08393109076925E+01 4.28153629490906E+00
7.21573026976491E+00 3.60272660231588E+00 4.01376329965212E+00
7.21573026976491E+00 1.08393109076925E+01 4.28153629490906E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16031996014934E+00 -1.16040643911142E-01 -1.20613858314505E-01
2.16031996014934E+00 -1.16040643911142E-01 -1.20613858314505E-01
-2.16189126645156E+00 7.34188397787025E+00 -1.19926038161394E-01
2.16189126645156E+00 7.34188397787025E+00 -1.19926038161394E-01
5.05541030961557E+00 -1.16040643911142E-01 -1.20613858314505E-01
9.37605022991425E+00 -1.16040643911142E-01 -1.20613858314505E-01
5.05383900331335E+00 7.34188397787025E+00 -1.19926038161394E-01
9.37762153621647E+00 7.34188397787025E+00 -1.19926038161394E-01
Cartesian forces (hart/bohr); max,rms= 1.39675E-03 5.38000E-04 (free atoms)
-2.68479193102926E-22 -1.39675174039210E-03 -9.58165346308639E-04
-2.68479193102926E-22 7.44470244517569E-04 -9.31892182791314E-04
-2.68479193102926E-22 -1.39675174039210E-03 -9.58165346308639E-04
-2.68479193102926E-22 7.44470244517569E-04 -9.31892182791314E-04
-2.68479193102926E-22 3.65087447498468E-05 9.59732115951473E-04
-2.68479193102926E-22 -2.01486999722851E-04 7.71329191278111E-04
-2.68479193102926E-22 3.65087447498468E-05 9.59732115951473E-04
-2.68479193102926E-22 -2.01486999722851E-04 7.71329191278111E-04
-2.68479193102926E-22 6.05150901192744E-04 -1.67278615599117E-04
-2.68479193102926E-22 3.52602894040595E-04 -5.96383084919992E-04
-2.68479193102926E-22 6.05150901192744E-04 -1.67278615599117E-04
-2.68479193102926E-22 3.52602894040595E-04 -5.96383084919992E-04
-2.68479193102926E-22 3.61797915052225E-04 1.61663537927197E-04
-2.68479193102926E-22 -9.06065734418050E-04 1.02999619377933E-03
-2.68479193102926E-22 3.61797915052225E-04 1.61663537927197E-04
-2.68479193102926E-22 -9.06065734418050E-04 1.02999619377933E-03
-2.68479193102926E-22 -9.54792564019281E-03 -1.34730371562149E-03
-2.68479193102926E-22 9.84865098930597E-03 -4.42669485166723E-04
-2.68479193102926E-22 -9.54792564019281E-03 -1.34730371562149E-03
-2.68479193102926E-22 9.84865098930597E-03 -4.42669485166723E-04
-1.96021428871734E-04 -4.54121778730508E-04 4.02962040016579E-04
1.96021428871734E-04 -4.54121778730508E-04 4.02962040016579E-04
-1.95226210220155E-04 5.05645991663938E-04 3.57523655719003E-04
1.95226210220155E-04 5.05645991663938E-04 3.57523655719003E-04
-1.96021428871734E-04 -4.54121778730508E-04 4.02962040016579E-04
1.96021428871734E-04 -4.54121778730509E-04 4.02962040016579E-04
-1.95226210220155E-04 5.05645991663938E-04 3.57523655719003E-04
1.95226210220155E-04 5.05645991663938E-04 3.57523655719003E-04
At the end of Broyden step 16, total energy= -9.30542656026596E+01 Ha.
BROYDEN STEP NUMBER 17
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.054261004578 -9.305E+01 2.186E-07 2.946E-01 8.847E-04
1.390E-03
ETOT 2 -93.054302111313 -4.111E-05 9.535E-08 5.706E-03 9.941E-04
1.114E-03
ETOT 3 -93.054302897653 -7.863E-07 3.954E-08 2.203E-04 5.742E-05
1.082E-03
ETOT 4 -93.054302920398 -2.274E-08 3.394E-08 3.422E-05 2.049E-05
1.084E-03
ETOT 5 -93.054302924939 -4.542E-09 2.135E-08 2.904E-06 3.951E-06
1.081E-03
ETOT 6 -93.054302925315 -3.760E-10 2.051E-08 1.182E-07 2.372E-06
1.080E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 2.372E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.27294914E-05 sigma(3 2)= 1.40122000E-06
sigma(2 2)= 2.99368554E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.49851004E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
3.49164910656235E-19 2.28010902499964E+00 1.06137237625616E+01
3.49164910656235E-19 6.36361394981615E+00 1.19924334120732E+01
7.21573026976491E+00 2.28010902499964E+00 1.06137237625616E+01
7.21573026976491E+00 6.36361394981615E+00 1.19924334120732E+01
3.60786513488245E+00 1.86012024561717E-01 9.26972597604693E+00
3.60786513488245E+00 7.05011018122212E+00 9.40085934881562E+00
1.08235954046474E+01 1.86012024561717E-01 9.26972597604693E+00
1.08235954046474E+01 7.05011018122212E+00 9.40085934881562E+00
3.60786513488245E+00 3.74679613431901E+00 6.48636986443976E+00
3.60786513488245E+00 1.07806792398577E+01 6.92604121863106E+00
1.08235954046474E+01 3.74679613431901E+00 6.48636986443976E+00
1.08235954046474E+01 1.07806792398577E+01 6.92604121863106E+00
3.49164910656235E-19 3.60515149327026E+00 4.01105408800122E+00
3.49164910656235E-19 1.08372889598202E+01 4.28002300420281E+00
7.21573026976491E+00 3.60515149327026E+00 4.01105408800122E+00
7.21573026976491E+00 1.08372889598202E+01 4.28002300420281E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16092191685340E+00 -1.21337778455121E-01 -1.20072899324438E-01
2.16092191685340E+00 -1.21337778455121E-01 -1.20072899324438E-01
-2.16240281742411E+00 7.34793843487939E+00 -1.19614126170803E-01
2.16240281742411E+00 7.34793843487939E+00 -1.19614126170803E-01
5.05480835291151E+00 -1.21337778455121E-01 -1.20072899324438E-01
9.37665218661830E+00 -1.21337778455121E-01 -1.20072899324438E-01
5.05332745234079E+00 7.34793843487939E+00 -1.19614126170803E-01
9.37813308718902E+00 7.34793843487939E+00 -1.19614126170803E-01
Cartesian forces (hart/bohr); max,rms= 1.08004E-03 4.40516E-04 (free atoms)
1.38493668273164E-22 -4.72270213708175E-04 -5.67795516547360E-04
1.38493668273164E-22 2.39950229841980E-04 -9.39962430504703E-04
1.38493668273164E-22 -4.72270213708175E-04 -5.67795516547360E-04
1.38493668273164E-22 2.39950229841980E-04 -9.39962430504703E-04
1.38493668273164E-22 -8.77577568083054E-04 2.85786568274248E-04
1.38493668273164E-22 -1.36978892013821E-04 5.81528719922423E-04
1.38493668273164E-22 -8.77577568083054E-04 2.85786568274248E-04
1.38493668273164E-22 -1.36978892013821E-04 5.81528719922423E-04
1.38493668273164E-22 4.70559105260557E-04 1.66511644678049E-05
1.38493668273164E-22 9.63954980137509E-04 -7.80528392408133E-05
1.38493668273164E-22 4.70559105260557E-04 1.66511644678049E-05
1.38493668273164E-22 9.63954980137509E-04 -7.80528392408133E-05
1.38493668273164E-22 -2.92547862754982E-05 3.19901925287405E-04
1.38493668273164E-22 -7.08928448602112E-04 1.08003505624109E-03
1.38493668273164E-22 -2.92547862754982E-05 3.19901925287405E-04
1.38493668273164E-22 -7.08928448602112E-04 1.08003505624109E-03
1.38493668273164E-22 -9.70617211243202E-03 -1.38767297066870E-03
1.38493668273164E-22 1.01801955097246E-02 -9.12135490191354E-04
1.38493668273164E-22 -9.70617211243202E-03 -1.38767297066870E-03
1.38493668273164E-22 1.01801955097246E-02 -9.12135490191354E-04
-1.24454661381015E-04 -3.86773970904246E-04 4.18698720793300E-04
1.24454661381015E-04 -3.86773970904246E-04 4.18698720793300E-04
-1.16700275303471E-04 4.25035068979255E-04 3.82159185686675E-04
1.16700275303471E-04 4.25035068979255E-04 3.82159185686675E-04
-1.24454661381015E-04 -3.86773970904246E-04 4.18698720793300E-04
1.24454661381015E-04 -3.86773970904246E-04 4.18698720793300E-04
-1.16700275303471E-04 4.25035068979255E-04 3.82159185686675E-04
1.16700275303471E-04 4.25035068979255E-04 3.82159185686675E-04
At the end of Broyden step 17, total energy= -9.30543029253152E+01 Ha.
BROYDEN STEP NUMBER 18
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.054309070100 -9.305E+01 8.587E-08 1.363E-01 5.666E-04
1.205E-03
ETOT 2 -93.054325469085 -1.640E-05 4.946E-08 2.996E-03 6.071E-04
1.248E-03
ETOT 3 -93.054325801118 -3.320E-07 1.695E-08 1.468E-04 3.332E-05
1.241E-03
ETOT 4 -93.054325811406 -1.029E-08 2.032E-08 2.794E-05 1.291E-05
1.241E-03
ETOT 5 -93.054325814293 -2.888E-09 9.773E-09 2.420E-06 3.126E-06
1.241E-03
ETOT 6 -93.054325814536 -2.421E-10 1.245E-08 5.306E-08 1.613E-06
1.240E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.613E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.35281766E-05 sigma(3 2)= 1.40833157E-06
sigma(2 2)= 3.04499213E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.23056974E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-4.75217687574017E-20 2.27696595548467E+00 1.06114729775546E+01
-4.75217687574017E-20 6.36474999014829E+00 1.19898602601023E+01
7.21573026976491E+00 2.27696595548467E+00 1.06114729775546E+01
7.21573026976491E+00 6.36474999014829E+00 1.19898602601023E+01
3.60786513488245E+00 1.86739083424094E-01 9.27029537951501E+00
3.60786513488245E+00 7.04984984717747E+00 9.40238137141581E+00
1.08235954046474E+01 1.86739083424094E-01 9.27029537951501E+00
1.08235954046474E+01 7.04984984717747E+00 9.40238137141581E+00
3.60786513488245E+00 3.74949870590428E+00 6.48483465009844E+00
3.60786513488245E+00 1.07798519044794E+01 6.92361873587159E+00
1.08235954046474E+01 3.74949870590428E+00 6.48483465009844E+00
1.08235954046474E+01 1.07798519044794E+01 6.92361873587159E+00
-4.75217687574017E-20 3.60624786501506E+00 4.01017447015784E+00
-4.75217687574017E-20 1.08353262156259E+01 4.28068701352500E+00
7.21573026976491E+00 3.60624786501506E+00 4.01017447015784E+00
7.21573026976491E+00 1.08353262156259E+01 4.28068701352500E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16134846190206E+00 -1.24575631791656E-01 -1.19155610293350E-01
2.16134846190206E+00 -1.24575631791656E-01 -1.19155610293350E-01
-2.16277574539351E+00 7.35161197164265E+00 -1.18861946479768E-01
2.16277574539351E+00 7.35161197164265E+00 -1.18861946479768E-01
5.05438180786285E+00 -1.24575631791656E-01 -1.19155610293350E-01
9.37707873166695E+00 -1.24575631791656E-01 -1.19155610293350E-01
5.05295452437140E+00 7.35161197164265E+00 -1.18861946479768E-01
9.37850601515841E+00 7.35161197164265E+00 -1.18861946479768E-01
Cartesian forces (hart/bohr); max,rms= 1.24032E-03 4.09919E-04 (free atoms)
5.22305472497769E-22 1.87280995824280E-04 -2.67590792749515E-04
5.22305472497769E-22 -2.25979780951875E-04 -8.28268848417355E-04
5.22305472497769E-22 1.87280995824280E-04 -2.67590792749515E-04
5.22305472497769E-22 -2.25979780951875E-04 -8.28268848417355E-04
5.22305472497769E-22 -1.24031787448599E-03 -1.42974799375677E-04
5.22305472497769E-22 1.18032450169660E-04 2.28127526417544E-04
5.22305472497769E-22 -1.24031787448599E-03 -1.42974799375677E-04
5.22305472497769E-22 1.18032450169660E-04 2.28127526417544E-04
5.22305472497769E-22 2.95765490082307E-04 2.20431641394796E-04
5.22305472497769E-22 1.01607052749849E-03 3.63375933057740E-04
5.22305472497769E-22 2.95765490082307E-04 2.20431641394796E-04
5.22305472497769E-22 1.01607052749849E-03 3.63375933057740E-04
5.22305472497769E-22 -2.09966346749013E-04 3.11468957380621E-04
5.22305472497769E-22 -4.48512778131093E-04 8.89829674516886E-04
5.22305472497769E-22 -2.09966346749013E-04 3.11468957380621E-04
5.22305472497769E-22 -4.48512778131093E-04 8.89829674516886E-04
5.22305472497769E-22 -9.89184063752452E-03 -1.24371374494297E-03
5.22305472497769E-22 1.03161853390385E-02 -1.03741626354008E-03
5.22305472497769E-22 -9.89184063752452E-03 -1.24371374494297E-03
5.22305472497769E-22 1.03161853390385E-02 -1.03741626354008E-03
-1.12003860600408E-04 -3.43602346645390E-04 3.89549295380548E-04
1.12003860600407E-04 -3.43602346645390E-04 3.89549295380548E-04
-9.94856631891410E-05 3.85243654260037E-04 3.63816062748458E-04
9.94856631891410E-05 3.85243654260037E-04 3.63816062748458E-04
-1.12003860600408E-04 -3.43602346645390E-04 3.89549295380548E-04
1.12003860600407E-04 -3.43602346645390E-04 3.89549295380548E-04
-9.94856631891410E-05 3.85243654260037E-04 3.63816062748458E-04
9.94856631891410E-05 3.85243654260037E-04 3.63816062748458E-04
At the end of Broyden step 18, total energy= -9.30543258145355E+01 Ha.
BROYDEN STEP NUMBER 19
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.054323574293 -9.305E+01 6.467E-08 2.368E-01 7.270E-04
1.166E-03
ETOT 2 -93.054351042580 -2.747E-05 6.517E-08 4.543E-03 7.807E-04
1.193E-03
ETOT 3 -93.054351553914 -5.113E-07 1.838E-08 2.193E-04 3.658E-05
1.180E-03
ETOT 4 -93.054351568724 -1.481E-08 2.238E-08 4.652E-05 1.578E-05
1.180E-03
ETOT 5 -93.054351573559 -4.835E-09 9.892E-09 3.890E-06 4.546E-06
1.179E-03
ETOT 6 -93.054351573949 -3.905E-10 1.311E-08 8.744E-08 2.130E-06
1.178E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 2.130E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.43910175E-05 sigma(3 2)= 1.18243392E-06
sigma(2 2)= 3.09948076E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.84042431E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-3.62373749763665E-20 2.27404593196746E+00 1.06087235020611E+01
-3.62373749763665E-20 6.36544180167652E+00 1.19860463797071E+01
7.21573026976491E+00 2.27404593196746E+00 1.06087235020611E+01
7.21573026976491E+00 6.36544180167652E+00 1.19860463797071E+01
3.60786513488245E+00 1.85607692588723E-01 9.27008813510182E+00
3.60786513488245E+00 7.04996605608153E+00 9.40400786386465E+00
1.08235954046474E+01 1.85607692588723E-01 9.27008813510182E+00
1.08235954046474E+01 7.04996605608153E+00 9.40400786386465E+00
3.60786513488245E+00 3.75268006971602E+00 6.48349853438536E+00
3.60786513488245E+00 1.07804918331157E+01 6.92167882943981E+00
1.08235954046474E+01 3.75268006971602E+00 6.48349853438536E+00
1.08235954046474E+01 1.07804918331157E+01 6.92167882943981E+00
-3.62373749763665E-20 3.60720607890729E+00 4.00956460306155E+00
-3.62373749763665E-20 1.08325170103713E+01 4.28284931507070E+00
7.21573026976491E+00 3.60720607890729E+00 4.00956460306155E+00
7.21573026976491E+00 1.08325170103713E+01 4.28284931507070E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16197583693857E+00 -1.28782739585630E-01 -1.17687760589642E-01
2.16197583693857E+00 -1.28782739585630E-01 -1.17687760589642E-01
-2.16331639348714E+00 7.35638320712676E+00 -1.17618089357305E-01
2.16331639348714E+00 7.35638320712676E+00 -1.17618089357305E-01
5.05375443282634E+00 -1.28782739585630E-01 -1.17687760589642E-01
9.37770610670349E+00 -1.28782739585630E-01 -1.17687760589642E-01
5.05241387627777E+00 7.35638320712676E+00 -1.17618089357305E-01
9.37904666325206E+00 7.35638320712676E+00 -1.17618089357305E-01
Cartesian forces (hart/bohr); max,rms= 1.17840E-03 3.97995E-04 (free atoms)
-1.12260225989339E-21 6.31631044777912E-04 -7.10973787709595E-05
-1.12260225989339E-21 -6.37664051615077E-04 -6.15858391416478E-04
-1.12260225989339E-21 6.31631044777912E-04 -7.10973787709595E-05
-1.12260225989339E-21 -6.37664051615077E-04 -6.15858391416478E-04
-1.12260225989339E-21 -1.17840226245744E-03 -3.95504558162562E-04
-1.12260225989339E-21 4.13216998436317E-04 -1.92332711607749E-04
-1.12260225989339E-21 -1.17840226245744E-03 -3.95504558162562E-04
-1.12260225989339E-21 4.13216998436317E-04 -1.92332711607749E-04
-1.12260225989339E-21 4.39546838264853E-05 4.36245848775593E-04
-1.12260225989339E-21 7.80251148365372E-04 7.71980954976678E-04
-1.12260225989339E-21 4.39546838264853E-05 4.36245848775593E-04
-1.12260225989339E-21 7.80251148365372E-04 7.71980954976678E-04
-1.12260225989339E-21 -3.60150638959160E-04 2.54419209274931E-04
-1.12260225989339E-21 -4.92775609671175E-05 5.21526175385450E-04
-1.12260225989339E-21 -3.60150638959160E-04 2.54419209274931E-04
-1.12260225989339E-21 -4.92775609671175E-05 5.21526175385450E-04
-1.12260225989339E-21 -1.01852585496753E-02 -9.68861652648786E-04
-1.12260225989339E-21 1.04341065606047E-02 -1.07678348724117E-03
-1.12260225989339E-21 -1.01852585496753E-02 -9.68861652648786E-04
-1.12260225989339E-21 1.04341065606047E-02 -1.07678348724117E-03
-1.04753337035219E-04 -2.92147139660531E-04 3.38650145646284E-04
1.04753337035219E-04 -2.92147139660531E-04 3.38650145646284E-04
-8.76224547302478E-05 3.45943453492204E-04 3.29482850071244E-04
8.76224547302478E-05 3.45943453492204E-04 3.29482850071244E-04
-1.04753337035219E-04 -2.92147139660531E-04 3.38650145646284E-04
1.04753337035219E-04 -2.92147139660531E-04 3.38650145646284E-04
-8.76224547302478E-05 3.45943453492204E-04 3.29482850071244E-04
8.76224547302478E-05 3.45943453492204E-04 3.29482850071244E-04
At the end of Broyden step 19, total energy= -9.30543515739494E+01 Ha.
BROYDEN STEP NUMBER 20
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.054325753980 -9.305E+01 1.221E-07 4.545E-01 1.037E-03
1.383E-03
ETOT 2 -93.054379272046 -5.352E-05 1.051E-07 7.697E-03 1.102E-03
1.006E-03
ETOT 3 -93.054380197390 -9.253E-07 2.759E-08 3.493E-04 4.663E-05
1.010E-03
ETOT 4 -93.054380222583 -2.519E-08 3.438E-08 7.523E-05 2.128E-05
1.009E-03
ETOT 5 -93.054380230847 -8.265E-09 1.394E-08 6.450E-06 6.379E-06
1.010E-03
ETOT 6 -93.054380231543 -6.952E-10 1.983E-08 1.731E-07 2.982E-06
1.010E-03
ETOT 7 -93.054380231578 -3.504E-11 8.741E-09 7.390E-08 5.475E-07
1.010E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 5.475E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.50850806E-05 sigma(3 2)= 7.59171318E-07
sigma(2 2)= 3.13237392E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.31202144E-06 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-1.40855260450482E-19 2.27183639738989E+00 1.06055116613090E+01
-1.40855260450482E-19 6.36492700982538E+00 1.19808750864201E+01
7.21573026976491E+00 2.27183639738989E+00 1.06055116613090E+01
7.21573026976491E+00 6.36492700982538E+00 1.19808750864201E+01
3.60786513488245E+00 1.82403255281148E-01 9.26813888556943E+00
3.60786513488245E+00 7.05128581666947E+00 9.40496242376990E+00
1.08235954046474E+01 1.82403255281148E-01 9.26813888556943E+00
1.08235954046474E+01 7.05128581666947E+00 9.40496242376990E+00
3.60786513488245E+00 3.75634115979464E+00 6.48249393893343E+00
3.60786513488245E+00 1.07821783121105E+01 6.92060259479239E+00
1.08235954046474E+01 3.75634115979464E+00 6.48249393893343E+00
1.08235954046474E+01 1.07821783121105E+01 6.92060259479239E+00
-1.40855260450482E-19 3.60818246402376E+00 4.00884171763594E+00
-1.40855260450482E-19 1.08289133616599E+01 4.28632076146935E+00
7.21573026976491E+00 3.60818246402376E+00 4.00884171763594E+00
7.21573026976491E+00 1.08289133616599E+01 4.28632076146935E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16296220578836E+00 -1.34752362146032E-01 -1.15607154846502E-01
2.16296220578836E+00 -1.34752362146032E-01 -1.15607154846502E-01
-2.16415455615654E+00 7.36318819364522E+00 -1.15841023307461E-01
2.16415455615654E+00 7.36318819364522E+00 -1.15841023307461E-01
5.05276806397654E+00 -1.34752362146032E-01 -1.15607154846502E-01
9.37869247555328E+00 -1.34752362146032E-01 -1.15607154846502E-01
5.05157571360837E+00 7.36318819364522E+00 -1.15841023307461E-01
9.37988482592144E+00 7.36318819364522E+00 -1.15841023307461E-01
Cartesian forces (hart/bohr); max,rms= 1.01030E-03 3.77073E-04 (free atoms)
-4.23634642286086E-22 6.88284822000035E-04 -6.60479285149006E-05
-4.23634642286086E-22 -8.52419239041104E-04 -3.25833121385626E-04
-4.23634642286086E-22 6.88284822000035E-04 -6.60479285149006E-05
-4.23634642286086E-22 -8.52419239041104E-04 -3.25833121385626E-04
-4.23634642286086E-22 -6.00939255669547E-04 -3.65444310115235E-04
-4.23634642286086E-22 5.96781432774378E-04 -5.32981636244606E-04
-4.23634642286086E-22 -6.00939255669547E-04 -3.65444310115235E-04
-4.23634642286086E-22 5.96781432774378E-04 -5.32981636244606E-04
-4.23634642286086E-22 -2.64312750866915E-04 5.88481884754902E-04
-4.23634642286086E-22 3.39924642149883E-04 1.01029536406199E-03
-4.23634642286086E-22 -2.64312750866915E-04 5.88481884754902E-04
-4.23634642286086E-22 3.39924642149883E-04 1.01029536406199E-03
-4.23634642286086E-22 -4.97792371178152E-04 2.02136557143710E-04
-4.23634642286086E-22 4.62925345930378E-04 3.66426023586899E-05
-4.23634642286086E-22 -4.97792371178152E-04 2.02136557143710E-04
-4.23634642286086E-22 4.62925345930378E-04 3.66426023586899E-05
-4.23634642286086E-22 -1.05950852063733E-02 -5.94957935790239E-04
-4.23634642286086E-22 1.05813476755377E-02 -1.08014307840839E-03
-4.23634642286086E-22 -1.05950852063733E-02 -5.94957935790239E-04
-4.23634642286086E-22 1.05813476755377E-02 -1.08014307840839E-03
-8.08923526029073E-05 -2.25778479259099E-04 2.75445202483828E-04
8.08923526029073E-05 -2.25778479259099E-04 2.75445202483828E-04
-5.99111056467996E-05 2.96420931627434E-04 2.88480598586023E-04
5.99111056467996E-05 2.96420931627434E-04 2.88480598586023E-04
-8.08923526029073E-05 -2.25778479259099E-04 2.75445202483828E-04
8.08923526029073E-05 -2.25778479259099E-04 2.75445202483828E-04
-5.99111056467996E-05 2.96420931627434E-04 2.88480598586023E-04
5.99111056467996E-05 2.96420931627434E-04 2.88480598586023E-04
At the end of Broyden step 20, total energy= -9.30543802315777E+01 Ha.
BROYDEN STEP NUMBER 21
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.054355106542 -9.305E+01 1.070E-07 3.925E-01 9.716E-04
1.268E-03
ETOT 2 -93.054401298249 -4.619E-05 7.730E-08 6.349E-03 1.028E-03
8.912E-04
ETOT 3 -93.054402075795 -7.775E-07 2.256E-08 2.853E-04 4.186E-05
8.923E-04
ETOT 4 -93.054402096531 -2.074E-08 2.632E-08 5.978E-05 1.933E-05
8.914E-04
ETOT 5 -93.054402103503 -6.972E-09 1.153E-08 5.332E-06 5.832E-06
8.916E-04
ETOT 6 -93.054402104099 -5.963E-10 1.546E-08 1.535E-07 2.832E-06
8.915E-04
ETOT 7 -93.054402104137 -3.732E-11 7.365E-09 6.496E-08 5.075E-07
8.916E-04
At SCF step 7, forces are converged :
for the second time, max diff in force= 5.075E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.52764072E-05 sigma(3 2)= 3.59644979E-07
sigma(2 2)= 3.11683083E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.49768470E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.05596976503103E-20 2.27128205669489E+00 1.06029558928350E+01
1.05596976503103E-20 6.36300433353962E+00 1.19763489192924E+01
7.21573026976491E+00 2.27128205669489E+00 1.06029558928350E+01
7.21573026976491E+00 6.36300433353962E+00 1.19763489192924E+01
3.60786513488245E+00 1.78705343204761E-01 9.26522729724069E+00
3.60786513488245E+00 7.05372753415902E+00 9.40445942896193E+00
1.08235954046474E+01 1.78705343204761E-01 9.26522729724069E+00
1.08235954046474E+01 7.05372753415902E+00 9.40445942896193E+00
3.60786513488245E+00 3.75882525982988E+00 6.48250473319190E+00
3.60786513488245E+00 1.07838849229825E+01 6.92118831027434E+00
1.08235954046474E+01 3.75882525982988E+00 6.48250473319190E+00
1.08235954046474E+01 1.07838849229825E+01 6.92118831027434E+00
1.05596976503103E-20 3.60866686612038E+00 4.00825998723479E+00
1.05596976503103E-20 1.08263397603648E+01 4.28941741925224E+00
7.21573026976491E+00 3.60866686612038E+00 4.00825998723479E+00
7.21573026976491E+00 1.08263397603648E+01 4.28941741925224E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16400449460348E+00 -1.40329828639773E-01 -1.13620940444853E-01
2.16400449460348E+00 -1.40329828639773E-01 -1.13620940444853E-01
-2.16503319071841E+00 7.36960846049562E+00 -1.14106454379905E-01
2.16503319071841E+00 7.36960846049562E+00 -1.14106454379905E-01
5.05172577516143E+00 -1.40329828639773E-01 -1.13620940444853E-01
9.37973476436838E+00 -1.40329828639773E-01 -1.13620940444853E-01
5.05069707904651E+00 7.36960846049562E+00 -1.14106454379905E-01
9.38076346048332E+00 7.36960846049562E+00 -1.14106454379905E-01
Cartesian forces (hart/bohr); max,rms= 8.91550E-04 3.41264E-04 (free atoms)
-7.01921834080712E-23 3.20314784860068E-04 -2.50163897442572E-04
-7.01921834080712E-23 -7.30311521410791E-04 -1.00932109392735E-04
-7.01921834080712E-23 3.20314784860068E-04 -2.50163897442572E-04
-7.01921834080712E-23 -7.30311521410791E-04 -1.00932109392735E-04
-7.01921834080712E-23 1.99204625525015E-04 -5.84760920114172E-05
-7.01921834080712E-23 5.10034229162081E-04 -5.70561473368885E-04
-7.01921834080712E-23 1.99204625525014E-04 -5.84760920114172E-05
-7.01921834080712E-23 5.10034229162081E-04 -5.70561473368885E-04
-7.01921834080712E-23 -4.76312435659989E-04 5.61704666494664E-04
-7.01921834080712E-23 -3.25199128616878E-05 8.91550456805012E-04
-7.01921834080712E-23 -4.76312435659989E-04 5.61704666494664E-04
-7.01921834080712E-23 -3.25199128616878E-05 8.91550456805012E-04
-7.01921834080712E-23 -5.45912773437243E-04 1.98204896314365E-04
-7.01921834080712E-23 8.21164004262405E-04 -2.96898006943767E-04
-7.01921834080712E-23 -5.45912773437243E-04 1.98204896314365E-04
-7.01921834080712E-23 8.21164004262405E-04 -2.96898006943767E-04
-7.01921834080712E-23 -1.09391708571440E-02 -2.93565310880433E-04
-7.01921834080712E-23 1.07107066726056E-02 -1.03269428613956E-03
-7.01921834080712E-23 -1.09391708571440E-02 -2.93565310880433E-04
-7.01921834080712E-23 1.07107066726056E-02 -1.03269428613956E-03
-4.47759572146620E-05 -1.70182168425181E-04 2.23010680349792E-04
4.47759572146620E-05 -1.70182168425181E-04 2.23010680349792E-04
-2.37033190886783E-05 2.51583760474455E-04 2.52904897932870E-04
2.37033190886783E-05 2.51583760474455E-04 2.52904897932870E-04
-4.47759572146620E-05 -1.70182168425181E-04 2.23010680349792E-04
4.47759572146620E-05 -1.70182168425181E-04 2.23010680349792E-04
-2.37033190886783E-05 2.51583760474455E-04 2.52904897932870E-04
2.37033190886783E-05 2.51583760474455E-04 2.52904897932870E-04
At the end of Broyden step 21, total energy= -9.30544021041367E+01 Ha.
BROYDEN STEP NUMBER 22
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.054392882759 -9.305E+01 4.294E-08 2.187E-01 6.710E-04
9.226E-04
ETOT 2 -93.054416133473 -2.325E-05 3.798E-08 3.941E-03 7.117E-04
9.003E-04
ETOT 3 -93.054416540634 -4.072E-07 1.071E-08 1.955E-04 2.870E-05
9.032E-04
ETOT 4 -93.054416552112 -1.148E-08 1.170E-08 3.902E-05 1.328E-05
9.032E-04
ETOT 5 -93.054416556508 -4.395E-09 5.139E-09 3.301E-06 4.180E-06
9.032E-04
ETOT 6 -93.054416556874 -3.661E-10 6.684E-09 7.599E-08 2.205E-06
9.032E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 2.205E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.51896731E-05 sigma(3 2)= 1.46131483E-07
sigma(2 2)= 3.07115358E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.41276810E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-2.69107103694525E-21 2.27163469440110E+00 1.06011656232723E+01
-2.69107103694526E-21 6.36058926594217E+00 1.19734320906058E+01
7.21573026976491E+00 2.27163469440110E+00 1.06011656232723E+01
7.21573026976491E+00 6.36058926594217E+00 1.19734320906058E+01
3.60786513488245E+00 1.76400692991354E-01 9.26294527798620E+00
3.60786513488245E+00 7.05628135064290E+00 9.40307222553577E+00
1.08235954046474E+01 1.76400692991354E-01 9.26294527798620E+00
1.08235954046474E+01 7.05628135064290E+00 9.40307222553577E+00
3.60786513488245E+00 3.75963612978753E+00 6.48335914392154E+00
3.60786513488245E+00 1.07848732870276E+01 6.92284602687783E+00
1.08235954046474E+01 3.75963612978753E+00 6.48335914392154E+00
1.08235954046474E+01 1.07848732870276E+01 6.92284602687783E+00
-2.69107103694524E-21 3.60842317335844E+00 4.00806381844996E+00
-2.69107103694526E-21 1.08256977028170E+01 4.29106916314926E+00
7.21573026976491E+00 3.60842317335844E+00 4.00806381844996E+00
7.21573026976491E+00 1.08256977028170E+01 4.29106916314926E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16480987743611E+00 -1.44187068208408E-01 -1.12099342270772E-01
2.16480987743611E+00 -1.44187068208408E-01 -1.12099342270772E-01
-2.16570234082063E+00 7.37412862200819E+00 -1.12711116424016E-01
2.16570234082063E+00 7.37412862200819E+00 -1.12711116424016E-01
5.05092039232879E+00 -1.44187068208408E-01 -1.12099342270772E-01
9.38054014720103E+00 -1.44187068208408E-01 -1.12099342270772E-01
5.05002792894428E+00 7.37412862200819E+00 -1.12711116424016E-01
9.38143261058553E+00 7.37412862200819E+00 -1.12711116424016E-01
Cartesian forces (hart/bohr); max,rms= 9.03211E-04 3.13775E-04 (free atoms)
2.36728751555020E-22 -1.12159557683179E-04 -4.34388449122413E-04
2.36728751555020E-22 -4.47137145062229E-04 -3.68889405460828E-06
2.36728751555020E-22 -1.12159557683179E-04 -4.34388449122413E-04
2.36728751555020E-22 -4.47137145062229E-04 -3.68889405460828E-06
2.36728751555020E-22 7.46846390312231E-04 2.74644873990797E-04
2.36728751555020E-22 2.53935669311711E-04 -3.79771763510285E-04
2.36728751555020E-22 7.46846390312231E-04 2.74644873990797E-04
2.36728751555020E-22 2.53935669311711E-04 -3.79771763510285E-04
2.36728751555020E-22 -5.35094429580832E-04 4.02414032048367E-04
2.36728751555020E-22 -1.63312108907616E-04 5.49055722756827E-04
2.36728751555020E-22 -5.35094429580832E-04 4.02414032048367E-04
2.36728751555020E-22 -1.63312108907616E-04 5.49055722756827E-04
2.36728751555020E-22 -4.77818086269456E-04 2.21806501864633E-04
2.36728751555020E-22 9.03211071843299E-04 -3.73857828951133E-04
2.36728751555020E-22 -4.77818086269457E-04 2.21806501864633E-04
2.36728751555020E-22 9.03211071843299E-04 -3.73857828951133E-04
2.36728751555020E-22 -1.11250014591271E-02 -1.36043760905966E-04
2.36728751555020E-22 1.07933765619496E-02 -9.16778982479989E-04
2.36728751555020E-22 -1.11250014591271E-02 -1.36043760905966E-04
2.36728751555020E-22 1.07933765619496E-02 -9.16778982479989E-04
-1.85877140983690E-05 -1.35605894868835E-04 1.81085625908935E-04
1.85877140983690E-05 -1.35605894868835E-04 1.81085625908935E-04
-1.59723569681693E-06 2.17182441475612E-04 2.17218648272951E-04
1.59723569681693E-06 2.17182441475612E-04 2.17218648272951E-04
-1.85877140983690E-05 -1.35605894868835E-04 1.81085625908935E-04
1.85877140983690E-05 -1.35605894868835E-04 1.81085625908935E-04
-1.59723569681693E-06 2.17182441475612E-04 2.17218648272951E-04
1.59723569681693E-06 2.17182441475612E-04 2.17218648272951E-04
At the end of Broyden step 22, total energy= -9.30544165568736E+01 Ha.
BROYDEN STEP NUMBER 23
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.054410499006 -9.305E+01 3.277E-08 1.935E-01 5.683E-04
9.786E-04
ETOT 2 -93.054429058947 -1.856E-05 1.820E-08 3.364E-03 6.049E-04
9.517E-04
ETOT 3 -93.054429372323 -3.134E-07 4.521E-09 1.726E-04 2.333E-05
9.582E-04
ETOT 4 -93.054429381095 -8.772E-09 4.594E-09 3.590E-05 1.107E-05
9.577E-04
ETOT 5 -93.054429385269 -4.174E-09 1.966E-09 2.737E-06 4.077E-06
9.578E-04
ETOT 6 -93.054429385578 -3.084E-10 2.592E-09 5.607E-08 2.082E-06
9.577E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 2.082E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.51883890E-05 sigma(3 2)= 6.97663805E-08
sigma(2 2)= 3.01604874E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.66330517E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
2.62607781264707E-20 2.27182641283311E+00 1.05991487183898E+01
2.62607781264708E-20 6.35797242384357E+00 1.19710570035739E+01
7.21573026976491E+00 2.27182641283311E+00 1.05991487183898E+01
7.21573026976491E+00 6.35797242384357E+00 1.19710570035739E+01
3.60786513488245E+00 1.75544062544793E-01 9.26158861795233E+00
3.60786513488245E+00 7.05872330897784E+00 9.40141687546714E+00
1.08235954046474E+01 1.75544062544793E-01 9.26158861795233E+00
1.08235954046474E+01 7.05872330897784E+00 9.40141687546714E+00
3.60786513488245E+00 3.75949196908883E+00 6.48470258023464E+00
3.60786513488245E+00 1.07854585529374E+01 6.92497453812048E+00
1.08235954046474E+01 3.75949196908883E+00 6.48470258023464E+00
1.08235954046474E+01 1.07854585529374E+01 6.92497453812048E+00
2.62607781264707E-20 3.60750676377646E+00 4.00828638092617E+00
2.62607781264707E-20 1.08265258814411E+01 4.29180649404566E+00
7.21573026976491E+00 3.60750676377646E+00 4.00828638092617E+00
7.21573026976491E+00 1.08265258814411E+01 4.29180649404566E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16550895860383E+00 -1.47423158238329E-01 -1.10573478066770E-01
2.16550895860383E+00 -1.47423158238329E-01 -1.10573478066770E-01
-2.16626880276633E+00 7.37801052741090E+00 -1.11231044951117E-01
2.16626880276633E+00 7.37801052741090E+00 -1.11231044951117E-01
5.05022131116108E+00 -1.47423158238329E-01 -1.10573478066770E-01
9.38123922836874E+00 -1.47423158238329E-01 -1.10573478066770E-01
5.04946146699858E+00 7.37801052741090E+00 -1.11231044951117E-01
9.38199907253124E+00 7.37801052741090E+00 -1.11231044951117E-01
Cartesian forces (hart/bohr); max,rms= 9.57683E-04 2.86816E-04 (free atoms)
7.07460989968344E-23 -3.97291783354802E-04 -5.10182098430960E-04
7.07460989968344E-23 -1.63336930594049E-04 2.23952574824283E-05
7.07460989968344E-23 -3.97291783354802E-04 -5.10182098430960E-04
7.07460989968344E-23 -1.63336930594049E-04 2.23952574824283E-05
7.07460989968344E-23 9.57683198257125E-04 5.15954759696585E-04
7.07460989968344E-23 -4.76695111241653E-05 -1.14907204661926E-04
7.07460989968344E-23 9.57683198257125E-04 5.15954759696585E-04
7.07460989968344E-23 -4.76695111241653E-05 -1.14907204661926E-04
7.07460989968344E-23 -4.93323336561547E-04 1.80885721774608E-04
7.07460989968344E-23 -1.13083293197769E-04 1.29590517759851E-04
7.07460989968344E-23 -4.93323336561547E-04 1.80885721774608E-04
7.07460989968344E-23 -1.13083293197769E-04 1.29590517759851E-04
7.07460989968344E-23 -3.02540366246268E-04 2.30485189423029E-04
7.07460989968344E-23 7.81073735182774E-04 -2.89510010996700E-04
7.07460989968344E-23 -3.02540366246268E-04 2.30485189423029E-04
7.07460989968344E-23 7.81073735182774E-04 -2.89510010996700E-04
7.07460989968344E-23 -1.12250294492924E-02 -4.49521491099910E-05
7.07460989968344E-23 1.08559545657210E-02 -6.98386656177243E-04
7.07460989968344E-23 -1.12250294492924E-02 -4.49521491099910E-05
7.07460989968344E-23 1.08559545657210E-02 -6.98386656177243E-04
-1.04808610012928E-05 -1.06717241858742E-04 1.26869090836359E-04
1.04808610012928E-05 -1.06717241858742E-04 1.26869090836359E-04
-1.26571873469907E-06 1.80498827463803E-04 1.62444245783800E-04
1.26571873469907E-06 1.80498827463803E-04 1.62444245783800E-04
-1.04808610012928E-05 -1.06717241858742E-04 1.26869090836359E-04
1.04808610012928E-05 -1.06717241858742E-04 1.26869090836359E-04
-1.26571873469907E-06 1.80498827463803E-04 1.62444245783800E-04
1.26571873469907E-06 1.80498827463803E-04 1.62444245783800E-04
At the end of Broyden step 23, total energy= -9.30544293855779E+01 Ha.
BROYDEN STEP NUMBER 24
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.054419437370 -9.305E+01 4.203E-08 2.496E-01 5.940E-04
8.369E-04
ETOT 2 -93.054441855569 -2.242E-05 1.912E-08 3.892E-03 6.362E-04
7.821E-04
ETOT 3 -93.054442210769 -3.552E-07 4.808E-09 2.005E-04 2.195E-05
7.853E-04
ETOT 4 -93.054442220337 -9.568E-09 2.735E-09 4.571E-05 1.145E-05
7.843E-04
ETOT 5 -93.054442225733 -5.396E-09 1.385E-09 3.162E-06 5.223E-06
7.840E-04
ETOT 6 -93.054442226110 -3.772E-10 1.496E-09 6.468E-08 2.294E-06
7.837E-04
ETOT 7 -93.054442226129 -1.938E-11 8.823E-10 2.127E-08 4.580E-07
7.836E-04
At SCF step 7, forces are converged :
for the second time, max diff in force= 4.580E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.55179767E-05 sigma(3 2)= 9.31934588E-08
sigma(2 2)= 2.96446536E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.95797719E-08 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
3.33414609320853E-21 2.27124566640124E+00 1.05962286159292E+01
3.33414609320854E-21 6.35524412017798E+00 1.19685150436616E+01
7.21573026976491E+00 2.27124566640124E+00 1.05962286159292E+01
7.21573026976491E+00 6.35524412017798E+00 1.19685150436616E+01
3.60786513488245E+00 1.76152890475603E-01 9.26142483317774E+00
3.60786513488245E+00 7.06085710669919E+00 9.39988303338981E+00
1.08235954046474E+01 1.76152890475603E-01 9.26142483317774E+00
1.08235954046474E+01 7.06085710669919E+00 9.39988303338981E+00
3.60786513488245E+00 3.75872792783117E+00 6.48634116495985E+00
3.60786513488245E+00 1.07860082346829E+01 6.92722431421188E+00
1.08235954046474E+01 3.75872792783117E+00 6.48634116495985E+00
1.08235954046474E+01 1.07860082346829E+01 6.92722431421188E+00
3.33414609320848E-21 3.60592907973233E+00 4.00902910641152E+00
3.33414609320851E-21 1.08286445780999E+01 4.29202039745870E+00
7.21573026976491E+00 3.60592907973233E+00 4.00902910641152E+00
7.21573026976491E+00 1.08286445780999E+01 4.29202039745870E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16619934776850E+00 -1.50737853483655E-01 -1.08724749976064E-01
2.16619934776849E+00 -1.50737853483655E-01 -1.08724749976064E-01
-2.16681613806049E+00 7.38207126508706E+00 -1.09367026110082E-01
2.16681613806049E+00 7.38207126508706E+00 -1.09367026110082E-01
5.04953092199642E+00 -1.50737853483655E-01 -1.08724749976064E-01
9.38192961753341E+00 -1.50737853483655E-01 -1.08724749976064E-01
5.04891413170442E+00 7.38207126508706E+00 -1.09367026110082E-01
9.38254640782539E+00 7.38207126508706E+00 -1.09367026110082E-01
Cartesian forces (hart/bohr); max,rms= 7.83582E-04 2.35095E-04 (free atoms)
1.05701865418383E-22 -4.12609665694347E-04 -4.10048378399672E-04
1.05701865418383E-22 2.89913526278606E-05 1.59232052126049E-05
1.05701865418383E-22 -4.12609665694347E-04 -4.10048378399672E-04
1.05701865418383E-22 2.89913526278606E-05 1.59232052126049E-05
1.05701865418383E-22 7.83581875314332E-04 5.96904346961226E-04
1.05701865418383E-22 -3.06422210555272E-04 1.18378642684400E-04
1.05701865418383E-22 7.83581875314332E-04 5.96904346961226E-04
1.05701865418383E-22 -3.06422210555272E-04 1.18378642684400E-04
1.05701865418383E-22 -3.76431304672555E-04 -5.67569095959365E-05
1.05701865418383E-22 6.00062306577278E-05 -2.70739618816422E-04
1.05701865418383E-22 -3.76431304672555E-04 -5.67569095959365E-05
1.05701865418383E-22 6.00062306577278E-05 -2.70739618816422E-04
1.05701865418383E-22 -2.32688580622403E-05 1.86320308602741E-04
1.05701865418383E-22 4.87581730579181E-04 -1.08172874029888E-04
1.05701865418383E-22 -2.32688580622403E-05 1.86320308602741E-04
1.05701865418383E-22 4.87581730579181E-04 -1.08172874029888E-04
1.05701865418383E-22 -1.12765237862142E-02 2.76648090215435E-05
1.05701865418383E-22 1.09161677769302E-02 -3.44085745990597E-04
1.05701865418383E-22 -1.12765237862142E-02 2.76648090215435E-05
1.05701865418383E-22 1.09161677769302E-02 -3.44085745990597E-04
-2.49725103606313E-05 -7.43776617765094E-05 4.60037856458703E-05
2.49725103606313E-05 -7.43776617765094E-05 4.60037856458703E-05
-2.72410743530693E-05 1.33841091321161E-04 7.63023215291297E-05
2.72410743530693E-05 1.33841091321161E-04 7.63023215291297E-05
-2.49725103606313E-05 -7.43776617765094E-05 4.60037856458703E-05
2.49725103606313E-05 -7.43776617765094E-05 4.60037856458703E-05
-2.72410743530693E-05 1.33841091321161E-04 7.63023215291297E-05
2.72410743530693E-05 1.33841091321161E-04 7.63023215291297E-05
At the end of Broyden step 24, total energy= -9.30544422261295E+01 Ha.
BROYDEN STEP NUMBER 25
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.054436624104 -9.305E+01 3.638E-08 1.578E-01 4.309E-04
5.647E-04
ETOT 2 -93.054450253690 -1.363E-05 1.537E-08 2.217E-03 4.672E-04
4.626E-04
ETOT 3 -93.054450457504 -2.038E-07 5.643E-09 1.138E-04 1.433E-05
4.608E-04
ETOT 4 -93.054450462829 -5.325E-09 2.649E-09 2.769E-05 8.351E-06
4.607E-04
ETOT 5 -93.054450466164 -3.335E-09 1.452E-09 1.834E-06 4.244E-06
4.607E-04
ETOT 6 -93.054450466380 -2.157E-10 1.471E-09 3.976E-08 1.701E-06
4.606E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.701E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.61336628E-05 sigma(3 2)= 1.70871537E-07
sigma(2 2)= 2.94595875E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.94996172E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.53190476524382E-20 2.26998642865098E+00 1.05934215729534E+01
1.53190476524382E-20 6.35358835460136E+00 1.19665508385230E+01
7.21573026976491E+00 2.26998642865098E+00 1.05934215729534E+01
7.21573026976491E+00 6.35358835460136E+00 1.19665508385230E+01
3.60786513488245E+00 1.77789938955740E-01 9.26261604130224E+00
3.60786513488245E+00 7.06159133956207E+00 9.39934634218523E+00
1.08235954046474E+01 1.77789938955740E-01 9.26261604130224E+00
1.08235954046474E+01 7.06159133956207E+00 9.39934634218523E+00
3.60786513488245E+00 3.75784697245300E+00 6.48736787304411E+00
3.60786513488245E+00 1.07865974358533E+01 6.92831991786007E+00
1.08235954046474E+01 3.75784697245300E+00 6.48736787304411E+00
1.08235954046474E+01 1.07865974358533E+01 6.92831991786007E+00
1.53190476524382E-20 3.60455408884405E+00 4.00996977853768E+00
1.53190476524382E-20 1.08309247668020E+01 4.29191883980631E+00
7.21573026976491E+00 3.60455408884405E+00 4.00996977853768E+00
7.21573026976491E+00 1.08309247668020E+01 4.29191883980631E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16665639965140E+00 -1.53076843026614E-01 -1.07247495261205E-01
2.16665639965140E+00 -1.53076843026614E-01 -1.07247495261205E-01
-2.16718051845525E+00 7.38499983034861E+00 -1.07829291803956E-01
2.16718051845525E+00 7.38499983034861E+00 -1.07829291803956E-01
5.04907387011351E+00 -1.53076843026614E-01 -1.07247495261205E-01
9.38238666941631E+00 -1.53076843026614E-01 -1.07247495261205E-01
5.04854975130966E+00 7.38499983034861E+00 -1.07829291803956E-01
9.38291078822016E+00 7.38499983034861E+00 -1.07829291803956E-01
Cartesian forces (hart/bohr); max,rms= 4.60649E-04 1.61453E-04 (free atoms)
3.04638802737386E-22 -1.29388475086150E-04 -1.66244176071608E-04
3.04638802737386E-22 1.67632146547607E-05 7.31003542790158E-06
3.04638802737386E-22 -1.29388475086150E-04 -1.66244176071608E-04
3.04638802737386E-22 1.67632146547608E-05 7.31003542790158E-06
3.04638802737386E-22 3.24254033586920E-04 4.60648919713808E-04
3.04638802737386E-22 -3.52107451256396E-04 1.52069935147179E-04
3.04638802737386E-22 3.24254033586920E-04 4.60648919713808E-04
3.04638802737386E-22 -3.52107451256396E-04 1.52069935147179E-04
3.04638802737386E-22 -2.54183909008956E-04 -1.69454337293541E-04
3.04638802737386E-22 2.16010553778452E-04 -4.07010953347770E-04
3.04638802737386E-22 -2.54183909008956E-04 -1.69454337293541E-04
3.04638802737386E-22 2.16010553778452E-04 -4.07010953347770E-04
3.04638802737386E-22 2.06488754785212E-04 8.80526849356573E-05
3.04638802737386E-22 1.86411742696180E-04 3.61900582643684E-05
3.04638802737386E-22 2.06488754785212E-04 8.80526849356573E-05
3.04638802737386E-22 1.86411742696180E-04 3.61900582643684E-05
3.04638802737386E-22 -1.12735099515415E-02 7.27322969038471E-05
3.04638802737386E-22 1.09666914640828E-02 -1.61327505624712E-05
3.04638802737386E-22 -1.12735099515415E-02 7.27322969038471E-05
3.04638802737386E-22 1.09666914640828E-02 -1.61327505624712E-05
-5.10447177544209E-05 -4.83637579052559E-05 -2.68786064070005E-05
5.10447177544209E-05 -4.83637579052559E-05 -2.68786064070005E-05
-6.28861762841916E-05 9.46487695595741E-05 -2.20225015168510E-06
6.28861762841916E-05 9.46487695595741E-05 -2.20225015168510E-06
-5.10447177544209E-05 -4.83637579052559E-05 -2.68786064070005E-05
5.10447177544209E-05 -4.83637579052559E-05 -2.68786064070005E-05
-6.28861762841917E-05 9.46487695595741E-05 -2.20225015168510E-06
6.28861762841916E-05 9.46487695595741E-05 -2.20225015168510E-06
At the end of Broyden step 25, total energy= -9.30544504663795E+01 Ha.
BROYDEN STEP NUMBER 26
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.054450816938 -9.305E+01 1.514E-08 3.065E-02 3.030E-04
3.039E-04
ETOT 2 -93.054453586710 -2.770E-06 6.884E-09 4.221E-04 1.964E-04
2.999E-04
ETOT 3 -93.054453626817 -4.011E-08 1.596E-09 2.038E-05 5.887E-06
2.986E-04
ETOT 4 -93.054453627816 -9.995E-10 2.423E-09 5.552E-06 3.520E-06
2.986E-04
ETOT 5 -93.054453628487 -6.711E-10 8.624E-10 3.781E-07 1.788E-06
2.983E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.788E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66099283E-05 sigma(3 2)= 2.19999919E-07
sigma(2 2)= 2.95498760E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.78709812E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
3.44049998352230E-20 2.26907606246937E+00 1.05919894990384E+01
3.44049998352230E-20 6.35318446524667E+00 1.19657019132724E+01
7.21573026976491E+00 2.26907606246937E+00 1.05919894990384E+01
7.21573026976491E+00 6.35318446524667E+00 1.19657019132724E+01
3.60786513488245E+00 1.78993087596877E-01 9.26397576924441E+00
3.60786513488245E+00 7.06115255091856E+00 9.39961020288250E+00
1.08235954046474E+01 1.78993087596877E-01 9.26397576924441E+00
1.08235954046474E+01 7.06115255091856E+00 9.39961020288250E+00
3.60786513488245E+00 3.75732052523805E+00 6.48745298444854E+00
3.60786513488245E+00 1.07871427624486E+01 6.92806215524560E+00
1.08235954046474E+01 3.75732052523805E+00 6.48745298444854E+00
1.08235954046474E+01 1.07871427624486E+01 6.92806215524560E+00
3.44049998352230E-20 3.60417275377927E+00 4.01051917641176E+00
3.44049998352230E-20 1.08320867650117E+01 4.29185140462829E+00
7.21573026976491E+00 3.60417275377927E+00 4.01051917641176E+00
7.21573026976491E+00 1.08320867650117E+01 4.29185140462829E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16684576258499E+00 -1.53999077538376E-01 -1.06662209703570E-01
2.16684576258499E+00 -1.53999077538376E-01 -1.06662209703570E-01
-2.16735295722356E+00 7.38619794194414E+00 -1.07185554047838E-01
2.16735295722356E+00 7.38619794194414E+00 -1.07185554047838E-01
5.04888450717992E+00 -1.53999077538376E-01 -1.06662209703570E-01
9.38257603234989E+00 -1.53999077538376E-01 -1.06662209703570E-01
5.04837731254135E+00 7.38619794194414E+00 -1.07185554047838E-01
9.38308322698846E+00 7.38619794194414E+00 -1.07185554047838E-01
Cartesian forces (hart/bohr); max,rms= 2.98326E-04 1.15915E-04 (free atoms)
-2.96839671247601E-22 1.41607437486722E-04 1.96927083599284E-05
-2.96839671247601E-22 -8.07586333044361E-05 1.55269576780887E-05
-2.96839671247601E-22 1.41607437486722E-04 1.96927083599284E-05
-2.96839671247601E-22 -8.07586333044361E-05 1.55269576780887E-05
-2.96839671247601E-22 -2.25115254785014E-05 2.77888558393609E-04
-2.96839671247601E-22 -2.41626690181874E-04 3.89295190123671E-05
-2.96839671247601E-22 -2.25115254785014E-05 2.77888558393609E-04
-2.96839671247601E-22 -2.41626690181874E-04 3.89295190123671E-05
-2.96839671247601E-22 -1.92853075041521E-04 -1.40881609414974E-04
-2.96839671247601E-22 2.43104813162087E-04 -2.98326348043431E-04
-2.96839671247601E-22 -1.92853075041521E-04 -1.40881609414974E-04
-2.96839671247601E-22 2.43104813162087E-04 -2.98326348043431E-04
-2.96839671247601E-22 2.59546025634620E-04 1.35641410006026E-06
-2.96839671247601E-22 4.70035749419568E-05 5.77790266385255E-05
-2.96839671247601E-22 2.59546025634620E-04 1.35641410006026E-06
-2.96839671247601E-22 4.70035749419568E-05 5.77790266385255E-05
-2.96839671247601E-22 -1.12453747168947E-02 8.64562607795792E-05
-2.96839671247601E-22 1.10115649673701E-02 1.19342566964368E-04
-2.96839671247601E-22 -1.12453747168947E-02 8.64562607795792E-05
-2.96839671247601E-22 1.10115649673701E-02 1.19342566964368E-04
-5.98177280394985E-05 -3.54064921705101E-05 -5.56846692097227E-05
5.98177280394985E-05 -3.54064921705101E-05 -5.56846692097228E-05
-7.52812937507069E-05 7.55554033232776E-05 -3.31973580243376E-05
7.52812937507069E-05 7.55554033232776E-05 -3.31973580243376E-05
-5.98177280394985E-05 -3.54064921705101E-05 -5.56846692097227E-05
5.98177280394985E-05 -3.54064921705101E-05 -5.56846692097227E-05
-7.52812937507069E-05 7.55554033232776E-05 -3.31973580243376E-05
7.52812937507069E-05 7.55554033232776E-05 -3.31973580243376E-05
At the end of Broyden step 26, total energy= -9.30544536284871E+01 Ha.
BROYDEN STEP NUMBER 27
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.054454597550 -9.305E+01 4.241E-09 5.125E-03 1.414E-04
2.373E-04
ETOT 2 -93.054455034488 -4.369E-07 2.325E-09 1.154E-04 7.366E-05
2.482E-04
ETOT 3 -93.054455042791 -8.303E-09 1.750E-09 5.138E-06 2.879E-06
2.490E-04
ETOT 4 -93.054455043040 -2.497E-10 1.010E-09 1.012E-06 1.624E-06
2.493E-04
At SCF step 4, forces are converged :
for the second time, max diff in force= 1.624E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.68329339E-05 sigma(3 2)= 2.32293837E-07
sigma(2 2)= 2.96546576E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.73932373E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-3.88951012875098E-20 2.26882866782749E+00 1.05914991114446E+01
-3.88951012875098E-20 6.35307035756207E+00 1.19654349453474E+01
7.21573026976491E+00 2.26882866782749E+00 1.05914991114446E+01
7.21573026976491E+00 6.35307035756207E+00 1.19654349453474E+01
3.60786513488245E+00 1.79450162138898E-01 9.26492674467790E+00
3.60786513488245E+00 7.06055460228201E+00 9.39986673474991E+00
1.08235954046474E+01 1.79450162138898E-01 9.26492674467790E+00
1.08235954046474E+01 7.06055460228201E+00 9.39986673474991E+00
3.60786513488245E+00 3.75692977082518E+00 6.48723170886901E+00
3.60786513488245E+00 1.07876572447279E+01 6.92743747588500E+00
1.08235954046474E+01 3.75692977082518E+00 6.48723170886901E+00
1.08235954046474E+01 1.07876572447279E+01 6.92743747588500E+00
-3.88951012875098E-20 3.60439056400376E+00 4.01072643028402E+00
-3.88951012875098E-20 1.08325284512350E+01 4.29187632372045E+00
7.21573026976491E+00 3.60439056400376E+00 4.01072643028402E+00
7.21573026976491E+00 1.08325284512350E+01 4.29187632372045E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16697285126193E+00 -1.54331560611868E-01 -1.06536898474156E-01
2.16697285126193E+00 -1.54331560611868E-01 -1.06536898474156E-01
-2.16749767349084E+00 7.38667090501906E+00 -1.07009544538150E-01
2.16749767349084E+00 7.38667090501906E+00 -1.07009544538150E-01
5.04875741850298E+00 -1.54331560611868E-01 -1.06536898474156E-01
9.38270312102685E+00 -1.54331560611868E-01 -1.06536898474156E-01
5.04823259627407E+00 7.38667090501906E+00 -1.07009544538150E-01
9.38322794325575E+00 7.38667090501906E+00 -1.07009544538150E-01
Cartesian forces (hart/bohr); max,rms= 2.49285E-04 9.70938E-05 (free atoms)
-5.66027876304143E-22 2.49285039278853E-04 9.40878247787431E-05
-5.66027876304143E-22 -1.22557357366643E-04 2.89581399732020E-05
-5.66027876304143E-22 2.49285039278853E-04 9.40878247787431E-05
-5.66027876304143E-22 -1.22557357366643E-04 2.89581399732020E-05
-5.66027876304143E-22 -1.66535776473822E-04 1.65971086498975E-04
-5.66027876304143E-22 -1.32854621626864E-04 -6.80871231031110E-05
-5.66027876304143E-22 -1.66535776473822E-04 1.65971086498975E-04
-5.66027876304143E-22 -1.32854621626864E-04 -6.80871231031110E-05
-5.66027876304143E-22 -1.64457168201538E-04 -7.98764700212772E-05
-5.66027876304143E-22 1.97312958065841E-04 -1.52196749536678E-04
-5.66027876304143E-22 -1.64457168201538E-04 -7.98764700212772E-05
-5.66027876304143E-22 1.97312958065841E-04 -1.52196749536678E-04
-5.66027876304143E-22 2.10602528211602E-04 -5.06735117084649E-05
-5.66027876304143E-22 7.14933326072279E-06 2.48408160558425E-05
-5.66027876304143E-22 2.10602528211602E-04 -5.06735117084649E-05
-5.66027876304143E-22 7.14933326072279E-06 2.48408160558425E-05
-5.66027876304143E-22 -1.12141802470342E-02 8.03084328425279E-05
-5.66027876304143E-22 1.10610964716065E-02 1.33025087384285E-04
-5.66027876304143E-22 -1.12141802470342E-02 8.03084328425279E-05
-5.66027876304143E-22 1.10610964716065E-02 1.33025087384285E-04
-4.90963217829341E-05 -2.82810921656856E-05 -5.52919711258111E-05
4.90963217829341E-05 -2.82810921656856E-05 -5.52919711258111E-05
-6.50976585137737E-05 6.58505123054507E-05 -3.28867954562108E-05
6.50976585137737E-05 6.58505123054507E-05 -3.28867954562108E-05
-4.90963217829341E-05 -2.82810921656856E-05 -5.52919711258111E-05
4.90963217829341E-05 -2.82810921656856E-05 -5.52919711258111E-05
-6.50976585137737E-05 6.58505123054507E-05 -3.28867954562108E-05
6.50976585137737E-05 6.58505123054507E-05 -3.28867954562108E-05
At the end of Broyden step 27, total energy= -9.30544550430403E+01 Ha.
BROYDEN STEP NUMBER 28
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.054456053563 -9.305E+01 5.770E-09 3.325E-03 1.555E-04
2.548E-04
ETOT 2 -93.054456385351 -3.318E-07 2.527E-09 8.755E-05 6.359E-05
2.524E-04
ETOT 3 -93.054456391881 -6.530E-09 1.559E-09 3.468E-06 2.445E-06
2.517E-04
ETOT 4 -93.054456392085 -2.040E-10 1.238E-09 9.538E-07 1.536E-06
2.516E-04
At SCF step 4, forces are converged :
for the second time, max diff in force= 1.536E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.69498695E-05 sigma(3 2)= 2.28078549E-07
sigma(2 2)= 2.97235422E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.20438254E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
9.66904648785979E-21 2.26903759617621E+00 1.05912770285189E+01
9.66904648785980E-21 6.35277417547594E+00 1.19653015534486E+01
7.21573026976491E+00 2.26903759617621E+00 1.05912770285189E+01
7.21573026976491E+00 6.35277417547594E+00 1.19653015534486E+01
3.60786513488245E+00 1.79543076000884E-01 9.26600511871490E+00
3.60786513488245E+00 7.05991128193071E+00 9.39990764882906E+00
1.08235954046474E+01 1.79543076000884E-01 9.26600511871490E+00
1.08235954046474E+01 7.05991128193071E+00 9.39990764882906E+00
3.60786513488245E+00 3.75625506326890E+00 6.48699859800712E+00
3.60786513488245E+00 1.07884024474504E+01 6.92665929809903E+00
1.08235954046474E+01 3.75625506326890E+00 6.48699859800712E+00
1.08235954046474E+01 1.07884024474504E+01 6.92665929809903E+00
9.66904648785983E-21 3.60493182976058E+00 4.01085599602964E+00
9.66904648785983E-21 1.08329206127424E+01 4.29192955753269E+00
7.21573026976491E+00 3.60493182976058E+00 4.01085599602964E+00
7.21573026976491E+00 1.08329206127424E+01 4.29192955753269E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16719095961000E+00 -1.54612829375767E-01 -1.06504050036742E-01
2.16719095961000E+00 -1.54612829375767E-01 -1.06504050036742E-01
-2.16775667195410E+00 7.38712919137111E+00 -1.06896218992620E-01
2.16775667195410E+00 7.38712919137111E+00 -1.06896218992620E-01
5.04853931015491E+00 -1.54612829375767E-01 -1.06504050036742E-01
9.38292122937491E+00 -1.54612829375767E-01 -1.06504050036742E-01
5.04797359781081E+00 7.38712919137111E+00 -1.06896218992620E-01
9.38348694171900E+00 7.38712919137111E+00 -1.06896218992620E-01
Cartesian forces (hart/bohr); max,rms= 2.51616E-04 8.09165E-05 (free atoms)
-2.57844013798672E-22 2.51615585904674E-04 1.15273445776561E-04
-2.57844013798672E-22 -9.65700402558706E-05 4.21659507713336E-05
-2.57844013798672E-22 2.51615585904674E-04 1.15273445776561E-04
-2.57844013798672E-22 -9.65700402558706E-05 4.21659507713336E-05
-2.57844013798672E-22 -2.24968824958709E-04 8.39024227940480E-05
-2.57844013798672E-22 -3.18940037792811E-05 -1.59919261007498E-04
-2.57844013798672E-22 -2.24968824958709E-04 8.39024227940480E-05
-2.57844013798672E-22 -3.18940037792811E-05 -1.59919261007498E-04
-2.57844013798672E-22 -1.29458869356862E-04 -1.24055396251607E-05
-2.57844013798672E-22 1.07965114301554E-04 8.75482745137496E-06
-2.57844013798672E-22 -1.29458869356862E-04 -1.24055396251607E-05
-2.57844013798672E-22 1.07965114301554E-04 8.75482745137496E-06
-2.57844013798672E-22 1.01047132826253E-04 -9.37469722209426E-05
-2.57844013798672E-22 -1.73200526583688E-05 -2.56814214340640E-05
-2.57844013798672E-22 1.01047132826253E-04 -9.37469722209426E-05
-2.57844013798672E-22 -1.73200526583688E-05 -2.56814214340640E-05
-2.57844013798672E-22 -1.11620200166004E-02 5.99100943529342E-05
-2.57844013798672E-22 1.11335164727086E-02 1.06173219052099E-04
-2.57844013798672E-22 -1.11620200166004E-02 5.99100943529342E-05
-2.57844013798672E-22 1.11335164727086E-02 1.06173219052099E-04
-1.94186144456041E-05 -2.29930539203440E-05 -4.23241804576324E-05
1.94186144456041E-05 -2.29930539203440E-05 -4.23241804576324E-05
-3.51303793205028E-05 5.70368048545016E-05 -1.98892024977101E-05
3.51303793205028E-05 5.70368048545016E-05 -1.98892024977101E-05
-1.94186144456041E-05 -2.29930539203440E-05 -4.23241804576324E-05
1.94186144456041E-05 -2.29930539203440E-05 -4.23241804576324E-05
-3.51303793205028E-05 5.70368048545016E-05 -1.98892024977101E-05
3.51303793205028E-05 5.70368048545016E-05 -1.98892024977101E-05
At the end of Broyden step 28, total energy= -9.30544563920851E+01 Ha.
BROYDEN STEP NUMBER 29
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.054456978370 -9.305E+01 5.079E-09 3.988E-03 1.121E-04
1.851E-04
ETOT 2 -93.054457464751 -4.864E-07 2.454E-09 8.750E-05 8.687E-05
1.923E-04
ETOT 3 -93.054457472870 -8.118E-09 1.218E-09 2.946E-06 3.693E-06
1.910E-04
ETOT 4 -93.054457473104 -2.347E-10 1.152E-09 1.321E-06 1.971E-06
1.911E-04
At SCF step 4, forces are converged :
for the second time, max diff in force= 1.971E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.69229036E-05 sigma(3 2)= 2.07218502E-07
sigma(2 2)= 2.96904683E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.49559709E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-8.30585173602213E-21 2.26965485770354E+00 1.05912200536815E+01
-8.30585173602213E-21 6.35222137516071E+00 1.19652329005062E+01
7.21573026976491E+00 2.26965485770354E+00 1.05912200536815E+01
7.21573026976491E+00 6.35222137516071E+00 1.19652329005062E+01
3.60786513488245E+00 1.79273713120383E-01 9.26692097894583E+00
3.60786513488245E+00 7.05947758397877E+00 9.39953612149654E+00
1.08235954046474E+01 1.79273713120383E-01 9.26692097894583E+00
1.08235954046474E+01 7.05947758397877E+00 9.39953612149654E+00
3.60786513488245E+00 3.75537310058874E+00 6.48685906497497E+00
3.60786513488245E+00 1.07892040906568E+01 6.92607861995146E+00
1.08235954046474E+01 3.75537310058874E+00 6.48685906497497E+00
1.08235954046474E+01 1.07892040906568E+01 6.92607861995146E+00
-8.30585173602212E-21 3.60556439607625E+00 4.01082549778306E+00
-8.30585173602213E-21 1.08332892566439E+01 4.29196064237024E+00
7.21573026976491E+00 3.60556439607625E+00 4.01082549778306E+00
7.21573026976491E+00 1.08332892566439E+01 4.29196064237024E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16745758446167E+00 -1.55027280728250E-01 -1.06503285871842E-01
2.16745758446167E+00 -1.55027280728250E-01 -1.06503285871842E-01
-2.16807583073139E+00 7.38777946169843E+00 -1.06793023764016E-01
2.16807583073139E+00 7.38777946169843E+00 -1.06793023764016E-01
5.04827268530323E+00 -1.55027280728250E-01 -1.06503285871842E-01
9.38318785422658E+00 -1.55027280728250E-01 -1.06503285871842E-01
5.04765443903352E+00 7.38777946169843E+00 -1.06793023764016E-01
9.38380610049629E+00 7.38777946169843E+00 -1.06793023764016E-01
Cartesian forces (hart/bohr); max,rms= 1.91083E-04 6.47230E-05 (free atoms)
-5.37667398159468E-24 1.42378428429852E-04 8.17050447218553E-05
-5.37667398159468E-24 5.96372787700233E-06 4.46930983497261E-05
-5.37667398159468E-24 1.42378428429852E-04 8.17050447218553E-05
-5.37667398159468E-24 5.96372787700233E-06 4.46930983497261E-05
-5.37667398159468E-24 -1.91083268837313E-04 5.89151955961580E-05
-5.37667398159468E-24 1.71654166237022E-05 -1.88178422453897E-04
-5.37667398159468E-24 -1.91083268837313E-04 5.89151955961580E-05
-5.37667398159468E-24 1.71654166237022E-05 -1.88178422453897E-04
-5.37667398159468E-24 -8.95521748699125E-05 2.68697436236466E-05
-5.37667398159468E-24 1.05748949033443E-05 1.11782493634466E-04
-5.37667398159468E-24 -8.95521748699125E-05 2.68697436236466E-05
-5.37667398159468E-24 1.05748949033443E-05 1.11782493634466E-04
-5.37667398159468E-24 -2.53649436008034E-05 -1.10254352585380E-04
-5.37667398159468E-24 -3.77600104370784E-05 -5.98637227578263E-05
-5.37667398159468E-24 -2.53649436008034E-05 -1.10254352585380E-04
-5.37667398159468E-24 -3.77600104370784E-05 -5.98637227578263E-05
-5.37667398159468E-24 -1.11101404230660E-02 2.50224849966796E-05
-5.37667398159468E-24 1.12195900977854E-02 5.72766272395908E-05
-5.37667398159468E-24 -1.11101404230660E-02 2.50224849966796E-05
-5.37667398159468E-24 1.12195900977854E-02 5.72766272395908E-05
1.99697480162516E-05 -1.78778914475114E-05 -2.31661927818364E-05
-1.99697480162516E-05 -1.78778914475114E-05 -2.31661927818364E-05
5.03831405672631E-06 4.69920190434059E-05 -8.17902400673077E-07
-5.03831405672631E-06 4.69920190434059E-05 -8.17902400673077E-07
1.99697480162516E-05 -1.78778914475114E-05 -2.31661927818364E-05
-1.99697480162516E-05 -1.78778914475114E-05 -2.31661927818364E-05
5.03831405672631E-06 4.69920190434059E-05 -8.17902400673077E-07
-5.03831405672631E-06 4.69920190434059E-05 -8.17902400673077E-07
At the end of Broyden step 29, total energy= -9.30544574731044E+01 Ha.
BROYDEN STEP NUMBER 30
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.054457760494 -9.305E+01 2.154E-09 1.996E-03 1.096E-04
1.479E-04
ETOT 2 -93.054458045653 -2.852E-07 1.103E-09 3.240E-05 7.360E-05
1.486E-04
ETOT 3 -93.054458049941 -4.288E-09 4.846E-10 9.882E-07 3.544E-06
1.481E-04
ETOT 4 -93.054458050066 -1.258E-10 5.210E-10 5.120E-07 1.604E-06
1.481E-04
At SCF step 4, forces are converged :
for the second time, max diff in force= 1.604E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.68023873E-05 sigma(3 2)= 1.79422974E-07
sigma(2 2)= 2.95939170E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.00583405E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
3.71877129097143E-21 2.27026276606343E+00 1.05912734311836E+01
3.71877129097143E-21 6.35178559095185E+00 1.19652376691624E+01
7.21573026976491E+00 2.27026276606343E+00 1.05912734311836E+01
7.21573026976491E+00 6.35178559095185E+00 1.19652376691624E+01
3.60786513488245E+00 1.78843926151749E-01 9.26741998025086E+00
3.60786513488245E+00 7.05938075388442E+00 9.39894618626450E+00
1.08235954046474E+01 1.78843926151749E-01 9.26741998025086E+00
1.08235954046474E+01 7.05938075388442E+00 9.39894618626450E+00
3.60786513488245E+00 3.75466558059610E+00 6.48687855837865E+00
3.60786513488245E+00 1.07896818572157E+01 6.92597099075679E+00
1.08235954046474E+01 3.75466558059610E+00 6.48687855837865E+00
1.08235954046474E+01 1.07896818572157E+01 6.92597099075679E+00
3.71877129097144E-21 3.60590032967423E+00 4.01066234014384E+00
3.71877129097143E-21 1.08334962078149E+01 4.29192351909084E+00
7.21573026976491E+00 3.60590032967423E+00 4.01066234014384E+00
7.21573026976491E+00 1.08334962078149E+01 4.29192351909084E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16761957342966E+00 -1.55381463504442E-01 -1.06509700579372E-01
2.16761957342966E+00 -1.55381463504442E-01 -1.06509700579372E-01
-2.16828329317295E+00 7.38833013703363E+00 -1.06710885091659E-01
2.16828329317295E+00 7.38833013703363E+00 -1.06710885091659E-01
5.04811069633525E+00 -1.55381463504442E-01 -1.06509700579372E-01
9.38334984319457E+00 -1.55381463504442E-01 -1.06509700579372E-01
5.04744697659196E+00 7.38833013703363E+00 -1.06710885091659E-01
9.38401356293785E+00 7.38833013703363E+00 -1.06710885091659E-01
Cartesian forces (hart/bohr); max,rms= 1.48061E-04 5.49496E-05 (free atoms)
-5.73117995840312E-23 1.41741598145868E-05 3.16530411280761E-05
-5.73117995840312E-23 1.10644461794582E-04 3.23391835593817E-05
-5.73117995840312E-23 1.41741598145868E-05 3.16530411280761E-05
-5.73117995840312E-23 1.10644461794582E-04 3.23391835593817E-05
-5.73117995840312E-23 -1.12485352297891E-04 8.12959666252279E-05
-5.73117995840312E-23 4.43116518807881E-06 -1.48060921730505E-04
-5.73117995840312E-23 -1.12485352297891E-04 8.12959666252279E-05
-5.73117995840312E-23 4.43116518807881E-06 -1.48060921730505E-04
-5.73117995840312E-23 -6.43481654735843E-05 2.14418143265708E-05
-5.73117995840312E-23 -4.42623093434364E-05 1.13771090637650E-04
-5.73117995840312E-23 -6.43481654735843E-05 2.14418143265708E-05
-5.73117995840312E-23 -4.42623093434364E-05 1.13771090637650E-04
-5.73117995840312E-23 -9.58704447087083E-05 -9.33381803803504E-05
-5.73117995840312E-23 -4.88224541770353E-05 -5.56061134531282E-05
-5.73117995840312E-23 -9.58704447087083E-05 -9.33381803803504E-05
-5.73117995840312E-23 -4.88224541770353E-05 -5.56061134531282E-05
-5.73117995840312E-23 -1.10876487966594E-02 -5.92584143977902E-06
-5.73117995840312E-23 1.12748235958906E-02 2.35785763094110E-05
-5.73117995840312E-23 -1.10876487966594E-02 -5.92584143977902E-06
-5.73117995840312E-23 1.12748235958906E-02 2.35785763094110E-05
4.52823284271682E-05 -1.49409933938475E-05 -1.11414522011250E-05
-4.52823284271682E-05 -1.49409933938475E-05 -1.11414522011250E-05
3.13421955790463E-05 3.96230633799124E-05 1.05671444098472E-05
-3.13421955790463E-05 3.96230633799124E-05 1.05671444098472E-05
4.52823284271682E-05 -1.49409933938475E-05 -1.11414522011250E-05
-4.52823284271682E-05 -1.49409933938475E-05 -1.11414522011250E-05
3.13421955790463E-05 3.96230633799124E-05 1.05671444098472E-05
-3.13421955790463E-05 3.96230633799124E-05 1.05671444098472E-05
At the end of Broyden step 30, total energy= -9.30544580500665E+01 Ha.
BROYDEN STEP NUMBER 31
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.054458299389 -9.305E+01 9.909E-10 7.416E-04 6.795E-05
1.565E-04
ETOT 2 -93.054458400386 -1.010E-07 2.663E-10 1.131E-05 4.704E-05
1.654E-04
ETOT 3 -93.054458401877 -1.492E-09 7.621E-11 3.739E-07 2.011E-06
1.674E-04
ETOT 4 -93.054458401917 -3.942E-11 1.041E-10 1.682E-07 9.996E-07
1.677E-04
At SCF step 4, forces are converged :
for the second time, max diff in force= 9.996E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66840273E-05 sigma(3 2)= 1.50796710E-07
sigma(2 2)= 2.95138087E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.76153086E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-1.44882577472202E-20 2.27064413059801E+00 1.05913500504161E+01
-1.44882577472202E-20 6.35165797250510E+00 1.19652858235088E+01
7.21573026976491E+00 2.27064413059801E+00 1.05913500504161E+01
7.21573026976491E+00 6.35165797250510E+00 1.19652858235088E+01
3.60786513488245E+00 1.78450031689649E-01 9.26776300858494E+00
3.60786513488245E+00 7.05938076972876E+00 9.39839093766495E+00
1.08235954046474E+01 1.78450031689649E-01 9.26776300858494E+00
1.08235954046474E+01 7.05938076972876E+00 9.39839093766495E+00
3.60786513488245E+00 3.75417196341409E+00 6.48694540324644E+00
3.60786513488245E+00 1.07898744222467E+01 6.92611766006075E+00
1.08235954046474E+01 3.75417196341409E+00 6.48694540324644E+00
1.08235954046474E+01 1.07898744222467E+01 6.92611766006075E+00
-1.44882577472202E-20 3.60594487632958E+00 4.01045229578522E+00
-1.44882577472202E-20 1.08335571338273E+01 4.29184133519675E+00
7.21573026976491E+00 3.60594487632958E+00 4.01045229578522E+00
7.21573026976491E+00 1.08335571338273E+01 4.29184133519675E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16765143091750E+00 -1.55593682849588E-01 -1.06527971399114E-01
2.16765143091750E+00 -1.55593682849588E-01 -1.06527971399114E-01
-2.16835711531119E+00 7.38868249802240E+00 -1.06652317945461E-01
2.16835711531119E+00 7.38868249802240E+00 -1.06652317945461E-01
5.04807883884740E+00 -1.55593682849588E-01 -1.06527971399114E-01
9.38338170068241E+00 -1.55593682849588E-01 -1.06527971399114E-01
5.04737315445372E+00 7.38868249802240E+00 -1.06652317945461E-01
9.38408738507610E+00 7.38868249802240E+00 -1.06652317945461E-01
Cartesian forces (hart/bohr); max,rms= 1.67729E-04 5.22921E-05 (free atoms)
2.73914951413988E-22 -6.20968900874493E-05 6.26148871525596E-07
2.73914951413988E-22 1.67729352881594E-04 1.24030869261173E-05
2.73914951413988E-22 -6.20968900874493E-05 6.26148871525596E-07
2.73914951413988E-22 1.67729352881594E-04 1.24030869261173E-05
2.73914951413988E-22 -4.74314342542886E-05 1.04757831949071E-04
2.73914951413988E-22 -2.39433422074759E-05 -9.06865966818853E-05
2.73914951413988E-22 -4.74314342542886E-05 1.04757831949071E-04
2.73914951413988E-22 -2.39433422074759E-05 -9.06865966818853E-05
2.73914951413988E-22 -5.57170521965677E-05 -3.45606576174766E-07
2.73914951413988E-22 -6.40026595745688E-05 7.08437895021144E-05
2.73914951413988E-22 -5.57170521965677E-05 -3.45606576174766E-07
2.73914951413988E-22 -6.40026595745688E-05 7.08437895021144E-05
2.73914951413988E-22 -1.13229419569658E-04 -6.19298975152412E-05
2.73914951413988E-22 -4.96598018364467E-05 -2.99798098779736E-05
2.73914951413988E-22 -1.13229419569658E-04 -6.19298975152412E-05
2.73914951413988E-22 -4.96598018364467E-05 -2.99798098779736E-05
2.73914951413988E-22 -1.10913597444261E-02 -2.81014089580617E-05
2.73914951413988E-22 1.12964704075758E-02 1.14267425175905E-05
2.73914951413988E-22 -1.10913597444261E-02 -2.81014089580617E-05
2.73914951413988E-22 1.12964704075758E-02 1.14267425175905E-05
5.25377060718517E-05 -1.37803892175584E-05 -7.57683685255353E-06
-5.25377060718517E-05 -1.37803892175584E-05 -7.57683685255353E-06
3.98250487903200E-05 3.54006810651490E-05 1.30696967740125E-05
-3.98250487903200E-05 3.54006810651490E-05 1.30696967740125E-05
5.25377060718517E-05 -1.37803892175584E-05 -7.57683685255353E-06
-5.25377060718517E-05 -1.37803892175584E-05 -7.57683685255353E-06
3.98250487903200E-05 3.54006810651490E-05 1.30696967740125E-05
-3.98250487903200E-05 3.54006810651490E-05 1.30696967740125E-05
At the end of Broyden step 31, total energy= -9.30544584019169E+01 Ha.
BROYDEN STEP NUMBER 32
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.054458707374 -9.305E+01 1.465E-09 9.995E-04 6.634E-05
1.928E-04
ETOT 2 -93.054458840104 -1.327E-07 2.111E-10 1.457E-05 5.730E-05
1.948E-04
ETOT 3 -93.054458841998 -1.894E-09 1.015E-10 4.712E-07 2.282E-06
1.959E-04
ETOT 4 -93.054458842046 -4.818E-11 5.992E-11 1.786E-07 1.151E-06
1.961E-04
At SCF step 4, forces are converged :
for the second time, max diff in force= 1.151E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.65508880E-05 sigma(3 2)= 1.06374625E-07
sigma(2 2)= 2.94450476E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.55243585E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
2.63257036532224E-20 2.27098104028351E+00 1.05914388201353E+01
2.63257036532224E-20 6.35179742525172E+00 1.19653555750228E+01
7.21573026976491E+00 2.27098104028351E+00 1.05914388201353E+01
7.21573026976491E+00 6.35179742525172E+00 1.19653555750228E+01
3.60786513488245E+00 1.77936725866998E-01 9.26836522361668E+00
3.60786513488245E+00 7.05928879205341E+00 9.39765251040888E+00
1.08235954046474E+01 1.77936725866998E-01 9.26836522361668E+00
1.08235954046474E+01 7.05928879205341E+00 9.39765251040888E+00
3.60786513488245E+00 3.75353335450600E+00 6.48698703274566E+00
3.60786513488245E+00 1.07900023795678E+01 6.92638256995384E+00
1.08235954046474E+01 3.75353335450600E+00 6.48698703274566E+00
1.08235954046474E+01 1.07900023795678E+01 6.92638256995384E+00
2.63257036532224E-20 3.60581982882739E+00 4.01010921191451E+00
2.63257036532224E-20 1.08335458047119E+01 4.29170376839712E+00
7.21573026976491E+00 3.60581982882739E+00 4.01010921191451E+00
7.21573026976491E+00 1.08335458047119E+01 4.29170376839712E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16759136916520E+00 -1.55836090266450E-01 -1.06577206366441E-01
2.16759136916520E+00 -1.55836090266450E-01 -1.06577206366441E-01
-2.16836739004017E+00 7.38911570276850E+00 -1.06579029071251E-01
2.16836739004017E+00 7.38911570276850E+00 -1.06579029071251E-01
5.04813890059971E+00 -1.55836090266450E-01 -1.06577206366441E-01
9.38332163893011E+00 -1.55836090266450E-01 -1.06577206366441E-01
5.04736287972473E+00 7.38911570276850E+00 -1.06579029071251E-01
9.38409765980508E+00 7.38911570276850E+00 -1.06579029071251E-01
Cartesian forces (hart/bohr); max,rms= 1.96063E-04 5.29659E-05 (free atoms)
-3.72231275648862E-23 -1.07936969936043E-04 -1.59050791103352E-05
-3.72231275648862E-23 1.96063393200243E-04 -1.98965844120836E-05
-3.72231275648862E-23 -1.07936969936043E-04 -1.59050791103352E-05
-3.72231275648862E-23 1.96063393200243E-04 -1.98965844120836E-05
-3.72231275648862E-23 1.62139558010506E-05 1.15270069346583E-04
-3.72231275648862E-23 -5.25409662451296E-05 -1.82750864464968E-05
-3.72231275648862E-23 1.62139558010506E-05 1.15270069346583E-04
-3.72231275648862E-23 -5.25409662451296E-05 -1.82750864464968E-05
-3.72231275648862E-23 -5.47786607376797E-05 -2.69664163354470E-05
-3.72231275648862E-23 -7.66755963894737E-05 6.64641797406784E-06
-3.72231275648862E-23 -5.47786607376797E-05 -2.69664163354470E-05
-3.72231275648862E-23 -7.66755963894737E-05 6.64641797406784E-06
-3.72231275648862E-23 -1.06892300515463E-04 -1.23648200735937E-05
-3.72231275648862E-23 -4.09958098617293E-05 1.38270484116244E-05
-3.72231275648862E-23 -1.06892300515463E-04 -1.23648200735937E-05
-3.72231275648862E-23 -4.09958098617293E-05 1.38270484116244E-05
-3.72231275648862E-23 -1.11164959793540E-02 -5.56319072164572E-05
-3.72231275648862E-23 1.13080553993853E-02 8.80047854726273E-06
-3.72231275648862E-23 -1.11164959793540E-02 -5.56319072164572E-05
-3.72231275648862E-23 1.13080553993853E-02 8.80047854726273E-06
4.95057732987704E-05 -1.26354146378850E-05 -8.19072288343353E-06
-4.95057732987704E-05 -1.26354146378850E-05 -8.19072288343353E-06
3.91035180599603E-05 3.06271819643397E-05 1.04386625408715E-05
-3.91035180599603E-05 3.06271819643397E-05 1.04386625408715E-05
4.95057732987705E-05 -1.26354146378850E-05 -8.19072288343353E-06
-4.95057732987704E-05 -1.26354146378850E-05 -8.19072288343353E-06
3.91035180599603E-05 3.06271819643397E-05 1.04386625408715E-05
-3.91035180599603E-05 3.06271819643397E-05 1.04386625408715E-05
At the end of Broyden step 32, total energy= -9.30544588420461E+01 Ha.
BROYDEN STEP NUMBER 33
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.054459094461 -9.305E+01 3.539E-09 2.062E-03 7.981E-05
1.860E-04
ETOT 2 -93.054459394262 -2.998E-07 8.250E-10 2.398E-05 8.486E-05
1.773E-04
ETOT 3 -93.054459398126 -3.864E-09 3.004E-10 7.650E-07 2.949E-06
1.770E-04
ETOT 4 -93.054459398232 -1.059E-10 3.532E-10 2.637E-07 1.664E-06
1.768E-04
At SCF step 4, forces are converged :
for the second time, max diff in force= 1.664E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.64291181E-05 sigma(3 2)= 4.24838589E-08
sigma(2 2)= 2.94169190E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.36027374E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-2.01992969170083E-20 2.27124172582404E+00 1.05915181082199E+01
-2.01992969170083E-20 6.35233630480522E+00 1.19653973734878E+01
7.21573026976491E+00 2.27124172582404E+00 1.05915181082199E+01
7.21573026976491E+00 6.35233630480522E+00 1.19653973734878E+01
3.60786513488245E+00 1.77296347523023E-01 9.26943309280088E+00
3.60786513488245E+00 7.05896151784480E+00 9.39671636753885E+00
1.08235954046474E+01 1.77296347523023E-01 9.26943309280088E+00
1.08235954046474E+01 7.05896151784480E+00 9.39671636753885E+00
3.60786513488245E+00 3.75263923691279E+00 6.48691441238877E+00
3.60786513488245E+00 1.07900807241395E+01 6.92667925936206E+00
1.08235954046474E+01 3.75263923691279E+00 6.48691441238877E+00
1.08235954046474E+01 1.07900807241395E+01 6.92667925936206E+00
-2.01992969170083E-20 3.60550514818939E+00 4.00960588550415E+00
-2.01992969170083E-20 1.08334514350507E+01 4.29153590917582E+00
7.21573026976491E+00 3.60550514818939E+00 4.00960588550415E+00
7.21573026976491E+00 1.08334514350507E+01 4.29153590917582E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16741093795442E+00 -1.56180127049342E-01 -1.06679826606034E-01
2.16741093795442E+00 -1.56180127049342E-01 -1.06679826606034E-01
-2.16830164647677E+00 7.38974393549160E+00 -1.06485242625748E-01
2.16830164647677E+00 7.38974393549160E+00 -1.06485242625748E-01
5.04831933181049E+00 -1.56180127049342E-01 -1.06679826606034E-01
9.38314120771932E+00 -1.56180127049342E-01 -1.06679826606034E-01
5.04742862328813E+00 7.38974393549160E+00 -1.06485242625748E-01
9.38403191624169E+00 7.38974393549160E+00 -1.06485242625748E-01
Cartesian forces (hart/bohr); max,rms= 1.76804E-04 5.30175E-05 (free atoms)
2.43486521737930E-22 -1.00850795201672E-04 -5.81056680456476E-06
2.43486521737930E-22 1.76803547708138E-04 -6.37137308504047E-05
2.43486521737930E-22 -1.00850795201672E-04 -5.81056680456476E-06
2.43486521737930E-22 1.76803547708138E-04 -6.37137308504047E-05
2.43486521737930E-22 6.37932448307675E-05 9.30235025600863E-05
2.43486521737930E-22 -6.48815396534283E-05 5.31300907274813E-05
2.43486521737930E-22 6.37932448307675E-05 9.30235025600863E-05
2.43486521737930E-22 -6.48815396534283E-05 5.31300907274813E-05
2.43486521737930E-22 -6.08618240053073E-05 -4.43212711876407E-05
2.43486521737930E-22 -8.70429746756153E-05 -5.73931815627266E-05
2.43486521737930E-22 -6.08618240053073E-05 -4.43212711876407E-05
2.43486521737930E-22 -8.70429746756153E-05 -5.73931815627266E-05
2.43486521737930E-22 -7.73710284310023E-05 5.19130652530923E-05
2.43486521737930E-22 -1.92822873997225E-05 6.86334247491326E-05
2.43486521737930E-22 -7.73710284310023E-05 5.19130652530923E-05
2.43486521737930E-22 -1.92822873997225E-05 6.86334247491326E-05
2.43486521737930E-22 -1.11699893701905E-02 -9.13927170444538E-05
2.43486521737930E-22 1.13138745400949E-02 1.73765508086103E-05
2.43486521737930E-22 -1.11699893701905E-02 -9.13927170444538E-05
2.43486521737930E-22 1.13138745400949E-02 1.73765508086103E-05
3.44615243414937E-05 -1.05772626482520E-05 -1.29188935467261E-05
-3.44615243414937E-05 -1.05772626482520E-05 -1.29188935467261E-05
2.79661553942422E-05 2.34815061099966E-05 2.19631022241997E-06
-2.79661553942422E-05 2.34815061099966E-05 2.19631022241997E-06
3.44615243414937E-05 -1.05772626482520E-05 -1.29188935467261E-05
-3.44615243414937E-05 -1.05772626482520E-05 -1.29188935467261E-05
2.79661553942422E-05 2.34815061099966E-05 2.19631022241997E-06
-2.79661553942422E-05 2.34815061099966E-05 2.19631022241997E-06
At the end of Broyden step 33, total energy= -9.30544593982317E+01 Ha.
BROYDEN STEP NUMBER 34
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.054459524279 -9.305E+01 4.810E-09 2.213E-03 7.703E-05
1.255E-04
ETOT 2 -93.054459863461 -3.392E-07 9.559E-10 2.100E-05 8.256E-05
1.088E-04
ETOT 3 -93.054459867533 -4.073E-09 3.412E-10 7.780E-07 2.665E-06
1.067E-04
ETOT 4 -93.054459867665 -1.313E-10 4.148E-10 2.577E-07 1.609E-06
1.061E-04
At SCF step 4, forces are converged :
for the second time, max diff in force= 1.609E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.63939640E-05 sigma(3 2)= -1.16992003E-08
sigma(2 2)= 2.94693618E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.23950703E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.38833853096420E-20 2.27131383056025E+00 1.05915805957212E+01
1.38833853096420E-20 6.35315626405922E+00 1.19653365786571E+01
7.21573026976491E+00 2.27131383056025E+00 1.05915805957212E+01
7.21573026976491E+00 6.35315626405922E+00 1.19653365786571E+01
3.60786513488245E+00 1.76794129019845E-01 9.27064945929739E+00
3.60786513488245E+00 7.05844740273987E+00 9.39599126697930E+00
1.08235954046474E+01 1.76794129019845E-01 9.27064945929739E+00
1.08235954046474E+01 7.05844740273987E+00 9.39599126697930E+00
3.60786513488245E+00 3.75177021577266E+00 6.48671331657554E+00
3.60786513488245E+00 1.07900519715981E+01 6.92681369840247E+00
1.08235954046474E+01 3.75177021577266E+00 6.48671331657554E+00
1.08235954046474E+01 1.07900519715981E+01 6.92681369840247E+00
1.38833853096420E-20 3.60511067426382E+00 4.00918304471732E+00
1.38833853096420E-20 1.08333106883222E+01 4.29145601948441E+00
7.21573026976491E+00 3.60511067426382E+00 4.00918304471732E+00
7.21573026976491E+00 1.08333106883222E+01 4.29145601948441E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16716849193387E+00 -1.56499428837665E-01 -1.06813542153823E-01
2.16716849193387E+00 -1.56499428837665E-01 -1.06813542153823E-01
-2.16818043050309E+00 7.39034448900087E+00 -1.06410754769576E-01
2.16818043050309E+00 7.39034448900087E+00 -1.06410754769576E-01
5.04856177783104E+00 -1.56499428837665E-01 -1.06813542153823E-01
9.38289876169877E+00 -1.56499428837665E-01 -1.06813542153823E-01
5.04754983926182E+00 7.39034448900087E+00 -1.06410754769576E-01
9.38391070026799E+00 7.39034448900087E+00 -1.06410754769576E-01
Cartesian forces (hart/bohr); max,rms= 1.06135E-04 4.68281E-05 (free atoms)
2.70015385669095E-23 -3.28732187008961E-05 3.19748832126297E-05
2.70015385669095E-23 1.06134994866774E-04 -9.63869773827802E-05
2.70015385669095E-23 -3.28732187008961E-05 3.19748832126297E-05
2.70015385669095E-23 1.06134994866774E-04 -9.63869773827802E-05
2.70015385669095E-23 6.54209446316098E-05 3.61803506074126E-05
2.70015385669095E-23 -4.70854742374576E-05 7.84921654185550E-05
2.70015385669095E-23 6.54209446316098E-05 3.61803506074126E-05
2.70015385669095E-23 -4.70854742374576E-05 7.84921654185550E-05
2.70015385669095E-23 -6.80807532510321E-05 -3.30262061514402E-05
2.70015385669095E-23 -9.02558698332543E-05 -7.60579996138312E-05
2.70015385669095E-23 -6.80807532510321E-05 -3.30262061514402E-05
2.70015385669095E-23 -9.02558698332543E-05 -7.60579996138312E-05
2.70015385669095E-23 -3.59002194102285E-05 9.57357292140062E-05
2.70015385669095E-23 7.41656266542011E-06 1.00505911306762E-04
2.70015385669095E-23 -3.59002194102285E-05 9.57357292140063E-05
2.70015385669095E-23 7.41656266542011E-06 1.00505911306762E-04
2.70015385669095E-23 -1.12325896964474E-02 -1.20773337809664E-04
2.70015385669095E-23 1.13119123210791E-02 3.76066153652853E-05
2.70015385669095E-23 -1.12325896964474E-02 -1.20773337809664E-04
2.70015385669095E-23 1.13119123210791E-02 3.76066153652853E-05
1.28842867478116E-05 -8.11593921263185E-06 -1.90067839149079E-05
-1.28842867478116E-05 -8.11593921263185E-06 -1.90067839149079E-05
1.04098193589243E-05 1.60661435312822E-05 -8.11878316855992E-06
-1.04098193589243E-05 1.60661435312822E-05 -8.11878316855992E-06
1.28842867478116E-05 -8.11593921263185E-06 -1.90067839149079E-05
-1.28842867478116E-05 -8.11593921263185E-06 -1.90067839149079E-05
1.04098193589243E-05 1.60661435312822E-05 -8.11878316855992E-06
-1.04098193589243E-05 1.60661435312822E-05 -8.11878316855992E-06
At the end of Broyden step 34, total energy= -9.30544598676648E+01 Ha.
BROYDEN STEP NUMBER 35
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.054460001841 -9.305E+01 1.486E-09 9.553E-04 5.649E-05
1.045E-04
ETOT 2 -93.054460137284 -1.354E-07 3.232E-10 9.087E-06 4.436E-05
1.000E-04
ETOT 3 -93.054460138952 -1.667E-09 1.686E-10 3.462E-07 2.558E-06
1.005E-04
ETOT 4 -93.054460139042 -8.999E-11 1.597E-10 4.477E-09 8.928E-07
1.007E-04
At SCF step 4, forces are converged :
for the second time, max diff in force= 8.928E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.64444007E-05 sigma(3 2)= -2.76261730E-08
sigma(2 2)= 2.95660660E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.19437055E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-8.15736688339547E-21 2.27126917876586E+00 1.05916618975465E+01
-8.15736688339547E-21 6.35383213259691E+00 1.19651722545009E+01
7.21573026976491E+00 2.27126917876586E+00 1.05916618975465E+01
7.21573026976491E+00 6.35383213259691E+00 1.19651722545009E+01
3.60786513488245E+00 1.76605352497718E-01 9.27144664031491E+00
3.60786513488245E+00 7.05802219974553E+00 9.39574663701948E+00
1.08235954046474E+01 1.76605352497718E-01 9.27144664031491E+00
1.08235954046474E+01 7.05802219974553E+00 9.39574663701948E+00
3.60786513488245E+00 3.75123243221103E+00 6.48652305922373E+00
3.60786513488245E+00 1.07899165768171E+01 6.92674667725883E+00
1.08235954046474E+01 3.75123243221103E+00 6.48652305922373E+00
1.08235954046474E+01 1.07899165768171E+01 6.92674667725883E+00
-8.15736688339548E-21 3.60483314942192E+00 4.00906662663618E+00
-8.15736688339547E-21 1.08332162265210E+01 4.29152754859806E+00
7.21573026976491E+00 3.60483314942192E+00 4.00906662663618E+00
7.21573026976491E+00 1.08332162265210E+01 4.29152754859806E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16699573460253E+00 -1.56656954672132E-01 -1.06922193295911E-01
2.16699573460253E+00 -1.56656954672132E-01 -1.06922193295911E-01
-2.16808228571703E+00 7.39066384465996E+00 -1.06386382644701E-01
2.16808228571703E+00 7.39066384465996E+00 -1.06386382644701E-01
5.04873453516238E+00 -1.56656954672132E-01 -1.06922193295911E-01
9.38272600436743E+00 -1.56656954672132E-01 -1.06922193295911E-01
5.04764798404787E+00 7.39066384465996E+00 -1.06386382644701E-01
9.38381255548195E+00 7.39066384465996E+00 -1.06386382644701E-01
Cartesian forces (hart/bohr); max,rms= 1.00671E-04 3.92425E-05 (free atoms)
2.43722859055803E-25 3.84330344255721E-05 6.75122572792046E-05
2.43722859055803E-25 3.41376761704961E-05 -1.00670783299713E-04
2.43722859055803E-25 3.84330344255721E-05 6.75122572792046E-05
2.43722859055803E-25 3.41376761704961E-05 -1.00670783299713E-04
2.43722859055803E-25 3.41899977103505E-05 -1.74370561592522E-05
2.43722859055803E-25 -1.88590510424220E-05 5.34756531691034E-05
2.43722859055803E-25 3.41899977103505E-05 -1.74370561592522E-05
2.43722859055803E-25 -1.88590510424220E-05 5.34756531691034E-05
2.43722859055803E-25 -6.70198713728484E-05 -1.76059986563311E-06
2.43722859055803E-25 -8.22665310071824E-05 -4.64152068700134E-05
2.43722859055803E-25 -6.70198713728484E-05 -1.76059986563311E-06
2.43722859055803E-25 -8.22665310071824E-05 -4.64152068700134E-05
2.43722859055803E-25 -4.97584924992418E-06 9.66523026240627E-05
2.43722859055803E-25 2.29101129194656E-05 9.18071760283020E-05
2.43722859055803E-25 -4.97584924992418E-06 9.66523026240627E-05
2.43722859055803E-25 2.29101129194656E-05 9.18071760283020E-05
2.43722859055803E-25 -1.12720568023094E-02 -1.32381127667635E-04
2.43722859055803E-25 1.13054266344669E-02 6.01892652694255E-05
2.43722859055803E-25 -1.12720568023094E-02 -1.32381127667635E-04
2.43722859055803E-25 1.13054266344669E-02 6.01892652694255E-05
-2.25006213016010E-06 -6.39519810925942E-06 -2.13447439909975E-05
2.25006213016010E-06 -6.39519810925942E-06 -2.13447439909976E-05
-2.67001720322849E-06 1.14355227537350E-05 -1.41411962629283E-05
2.67001720322849E-06 1.14355227537350E-05 -1.41411962629283E-05
-2.25006213016010E-06 -6.39519810925942E-06 -2.13447439909976E-05
2.25006213016010E-06 -6.39519810925942E-06 -2.13447439909976E-05
-2.67001720322849E-06 1.14355227537350E-05 -1.41411962629283E-05
2.67001720322849E-06 1.14355227537350E-05 -1.41411962629283E-05
At the end of Broyden step 35, total energy= -9.30544601390416E+01 Ha.
BROYDEN STEP NUMBER 36
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.054460277717 -9.305E+01 4.223E-10 3.499E-04 3.980E-05
8.559E-05
ETOT 2 -93.054460317774 -4.006E-08 5.358E-11 4.488E-06 1.891E-05
8.646E-05
ETOT 3 -93.054460318336 -5.628E-10 4.281E-11 1.181E-07 1.527E-06
8.652E-05
ETOT 4 -93.054460318363 -2.614E-11 2.150E-11 1.447E-09 4.130E-07
8.652E-05
At SCF step 4, forces are converged :
for the second time, max diff in force= 4.130E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.65137166E-05 sigma(3 2)= -1.59192140E-08
sigma(2 2)= 2.96530938E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.17080614E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
2.21993111472062E-21 2.27126543381127E+00 1.05918090614600E+01
2.21993111472062E-21 6.35428040630170E+00 1.19649429338572E+01
7.21573026976491E+00 2.27126543381127E+00 1.05918090614600E+01
7.21573026976491E+00 6.35428040630170E+00 1.19649429338572E+01
3.60786513488245E+00 1.76565919991954E-01 9.27186200088622E+00
3.60786513488245E+00 7.05775747199523E+00 9.39573103931017E+00
1.08235954046474E+01 1.76565919991954E-01 9.27186200088622E+00
1.08235954046474E+01 7.05775747199523E+00 9.39573103931017E+00
3.60786513488245E+00 3.75087324751528E+00 6.48642714678715E+00
3.60786513488245E+00 1.07897167353418E+01 6.92661928149884E+00
1.08235954046474E+01 3.75087324751528E+00 6.48642714678715E+00
1.08235954046474E+01 1.07897167353418E+01 6.92661928149884E+00
2.21993111472062E-21 3.60467129322198E+00 4.00916525001226E+00
2.21993111472062E-21 1.08331876931718E+01 4.29169184348562E+00
7.21573026976491E+00 3.60467129322198E+00 4.00916525001226E+00
7.21573026976491E+00 1.08331876931718E+01 4.29169184348562E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16690568713718E+00 -1.56715303329129E-01 -1.07004447181711E-01
2.16690568713718E+00 -1.56715303329129E-01 -1.07004447181711E-01
-2.16803182028376E+00 7.39080539163637E+00 -1.06390245805588E-01
2.16803182028376E+00 7.39080539163637E+00 -1.06390245805588E-01
5.04882458262773E+00 -1.56715303329129E-01 -1.07004447181711E-01
9.38263595690209E+00 -1.56715303329129E-01 -1.07004447181711E-01
5.04769844948114E+00 7.39080539163637E+00 -1.06390245805588E-01
9.38376209004868E+00 7.39080539163637E+00 -1.06390245805588E-01
Cartesian forces (hart/bohr); max,rms= 8.65201E-05 3.42666E-05 (free atoms)
2.59971049659523E-23 7.41049584986730E-05 8.33968982061218E-05
2.59971049659523E-23 -9.52563210231632E-06 -8.65200855499861E-05
2.59971049659523E-23 7.41049584986730E-05 8.33968982061218E-05
2.59971049659523E-23 -9.52563210231632E-06 -8.65200855499861E-05
2.59971049659523E-23 2.83800455086320E-06 -4.72467249556689E-05
2.59971049659523E-23 -2.30887171720771E-06 1.48054618526230E-05
2.59971049659523E-23 2.83800455086320E-06 -4.72467249556689E-05
2.59971049659523E-23 -2.30887171720771E-06 1.48054618526230E-05
2.59971049659523E-23 -5.54976083566550E-05 2.85594034888171E-05
2.59971049659523E-23 -6.47819303563795E-05 -4.17448732949421E-06
2.59971049659523E-23 -5.54976083566550E-05 2.85594034888171E-05
2.59971049659523E-23 -6.47819303563795E-05 -4.17448732949421E-06
2.59971049659523E-23 1.33198045308586E-05 7.23256007325302E-05
2.59971049659523E-23 2.60904671940498E-05 6.16472302739611E-05
2.59971049659523E-23 1.33198045308586E-05 7.23256007325302E-05
2.59971049659523E-23 2.60904671940498E-05 6.16472302739611E-05
2.59971049659523E-23 -1.12883725301674E-02 -1.32773321337998E-04
2.59971049659523E-23 1.12981759794428E-02 8.07070473295836E-05
2.59971049659523E-23 -1.12883725301674E-02 -1.32773321337998E-04
2.59971049659523E-23 1.12981759794428E-02 8.07070473295836E-05
-8.50908074021379E-06 -5.89332659418812E-06 -2.00319273946628E-05
8.50908074021379E-06 -5.89332659418812E-06 -2.00319273946628E-05
-8.35451509687148E-06 8.87200583555254E-06 -1.53315839605817E-05
8.35451509687148E-06 8.87200583555254E-06 -1.53315839605817E-05
-8.50908074021379E-06 -5.89332659418812E-06 -2.00319273946628E-05
8.50908074021379E-06 -5.89332659418812E-06 -2.00319273946628E-05
-8.35451509687148E-06 8.87200583555254E-06 -1.53315839605817E-05
8.35451509687148E-06 8.87200583555254E-06 -1.53315839605817E-05
At the end of Broyden step 36, total energy= -9.30544603183626E+01 Ha.
BROYDEN STEP NUMBER 37
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.054460452812 -9.305E+01 4.962E-10 4.517E-04 4.262E-05
8.079E-05
ETOT 2 -93.054460498870 -4.606E-08 4.689E-11 7.501E-06 2.227E-05
8.109E-05
ETOT 3 -93.054460499564 -6.932E-10 1.978E-11 1.424E-07 9.978E-07
8.115E-05
ETOT 4 -93.054460499588 -2.485E-11 1.151E-11 3.955E-08 4.388E-07
8.117E-05
At SCF step 4, forces are converged :
for the second time, max diff in force= 4.388E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.65795415E-05 sigma(3 2)= 1.25568251E-08
sigma(2 2)= 2.97310769E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.12953312E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
5.08711393523447E-21 2.27138354835034E+00 1.05920805834887E+01
5.08711393523447E-21 6.35468012970607E+00 1.19645907145525E+01
7.21573026976491E+00 2.27138354835034E+00 1.05920805834887E+01
7.21573026976491E+00 6.35468012970607E+00 1.19645907145525E+01
3.60786513488245E+00 1.76524402654280E-01 9.27215825726205E+00
3.60786513488245E+00 7.05753757936804E+00 9.39570260709008E+00
1.08235954046474E+01 1.76524402654280E-01 9.27215825726205E+00
1.08235954046474E+01 7.05753757936804E+00 9.39570260709008E+00
3.60786513488245E+00 3.75041963157915E+00 6.48640263748310E+00
3.60786513488245E+00 1.07894178037948E+01 6.92650932587413E+00
1.08235954046474E+01 3.75041963157915E+00 6.48640263748310E+00
1.08235954046474E+01 1.07894178037948E+01 6.92650932587413E+00
5.08711393523448E-21 3.60453449226760E+00 4.00937436455775E+00
5.08711393523448E-21 1.08332047366537E+01 4.29195059323139E+00
7.21573026976491E+00 3.60453449226760E+00 4.00937436455775E+00
7.21573026976491E+00 1.08332047366537E+01 4.29195059323139E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16684057882819E+00 -1.56798057083112E-01 -1.07107564882302E-01
2.16684057882819E+00 -1.56798057083112E-01 -1.07107564882302E-01
-2.16800351513320E+00 7.39097709943219E+00 -1.06410656932099E-01
2.16800351513320E+00 7.39097709943219E+00 -1.06410656932099E-01
5.04888969093671E+00 -1.56798057083112E-01 -1.07107564882302E-01
9.38257084859310E+00 -1.56798057083112E-01 -1.07107564882302E-01
5.04772675463171E+00 7.39097709943219E+00 -1.06410656932099E-01
9.38373378489811E+00 7.39097709943219E+00 -1.06410656932099E-01
Cartesian forces (hart/bohr); max,rms= 8.11669E-05 2.96881E-05 (free atoms)
2.79055288077711E-22 7.42958855174677E-05 8.11668608669046E-05
2.79055288077711E-22 -3.21262367097463E-05 -6.03764164832773E-05
2.79055288077711E-22 7.42958855174677E-05 8.11668608669046E-05
2.79055288077711E-22 -3.21262367097463E-05 -6.03764164832773E-05
2.79055288077711E-22 -1.95606670415855E-05 -5.77230471715824E-05
2.79055288077711E-22 -1.06084182217419E-07 -2.36837819289212E-05
2.79055288077711E-22 -1.95606670415855E-05 -5.77230471715824E-05
2.79055288077711E-22 -1.06084182217419E-07 -2.36837819289212E-05
2.79055288077711E-22 -3.23890308965961E-05 5.46356186306964E-05
2.79055288077711E-22 -3.51029778203275E-05 3.77415214483343E-05
2.79055288077711E-22 -3.23890308965961E-05 5.46356186306964E-05
2.79055288077711E-22 -3.51029778203275E-05 3.77415214483343E-05
2.79055288077711E-22 2.78622915944060E-05 3.42845279493593E-05
2.79055288077711E-22 2.09926539692132E-05 1.78826719948443E-05
2.79055288077711E-22 2.78622915944060E-05 3.42845279493593E-05
2.79055288077711E-22 2.09926539692132E-05 1.78826719948443E-05
2.79055288077711E-22 -1.12973710785033E-02 -1.31702793054272E-04
2.79055288077711E-22 1.12931289095913E-02 1.02928514066964E-04
2.79055288077711E-22 -1.12973710785033E-02 -1.31702793054272E-04
2.79055288077711E-22 1.12931289095913E-02 1.02928514066964E-04
-9.74938868744709E-06 -5.58047315903028E-06 -1.46719536104529E-05
9.74938868744709E-06 -5.58047315903028E-06 -1.46719536104529E-05
-9.57885147249217E-06 5.76864039970263E-06 -1.29048845490720E-05
9.57885147249217E-06 5.76864039970263E-06 -1.29048845490720E-05
-9.74938868744709E-06 -5.58047315903028E-06 -1.46719536104529E-05
9.74938868744709E-06 -5.58047315903028E-06 -1.46719536104529E-05
-9.57885147249217E-06 5.76864039970264E-06 -1.29048845490720E-05
9.57885147249217E-06 5.76864039970263E-06 -1.29048845490720E-05
At the end of Broyden step 37, total energy= -9.30544604995885E+01 Ha.
BROYDEN STEP NUMBER 38
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.054460582452 -9.305E+01 5.460E-10 5.672E-04 3.875E-05
6.082E-05
ETOT 2 -93.054460647075 -6.462E-08 1.558E-10 1.056E-05 2.983E-05
6.113E-05
ETOT 3 -93.054460648043 -9.675E-10 5.290E-11 1.858E-07 9.936E-07
6.127E-05
ETOT 4 -93.054460648068 -2.530E-11 6.643E-11 6.676E-08 5.983E-07
6.133E-05
At SCF step 4, forces are converged :
for the second time, max diff in force= 5.983E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66052023E-05 sigma(3 2)= 4.62846100E-08
sigma(2 2)= 2.97705445E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.06429110E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
1.14760565953299E-20 2.27162873604546E+00 1.05924438746885E+01
1.14760565953299E-20 6.35497028885375E+00 1.19641913490129E+01
7.21573026976491E+00 2.27162873604546E+00 1.05924438746885E+01
7.21573026976491E+00 6.35497028885375E+00 1.19641913490129E+01
3.60786513488245E+00 1.76427154761732E-01 9.27232912677332E+00
3.60786513488245E+00 7.05738563019423E+00 9.39555593803790E+00
1.08235954046474E+01 1.76427154761732E-01 9.27232912677332E+00
1.08235954046474E+01 7.05738563019423E+00 9.39555593803790E+00
3.60786513488245E+00 3.74989648396709E+00 6.48648411926042E+00
3.60786513488245E+00 1.07890966915020E+01 6.92650187140164E+00
1.08235954046474E+01 3.74989648396709E+00 6.48648411926042E+00
1.08235954046474E+01 1.07890966915020E+01 6.92650187140164E+00
1.14760565953299E-20 3.60444296932504E+00 4.00959673684623E+00
1.14760565953299E-20 1.08332609245252E+01 4.29221307668914E+00
7.21573026976491E+00 3.60444296932504E+00 4.00959673684623E+00
7.21573026976491E+00 1.08332609245252E+01 4.29221307668914E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16680372151705E+00 -1.56924523268953E-01 -1.07216946621459E-01
2.16680372151705E+00 -1.56924523268953E-01 -1.07216946621459E-01
-2.16800166504516E+00 7.39120155234606E+00 -1.06436260677945E-01
2.16800166504516E+00 7.39120155234606E+00 -1.06436260677945E-01
5.04892654824785E+00 -1.56924523268953E-01 -1.07216946621459E-01
9.38253399128196E+00 -1.56924523268953E-01 -1.07216946621459E-01
5.04772860471974E+00 7.39120155234606E+00 -1.06436260677945E-01
9.38373193481006E+00 7.39120155234606E+00 -1.06436260677945E-01
Cartesian forces (hart/bohr); max,rms= 6.13314E-05 2.34484E-05 (free atoms)
-9.89662518590230E-24 3.42609452570007E-05 5.94118399136537E-05
-9.89662518590230E-24 -2.67757183754096E-05 -3.21107710440901E-05
-9.89662518590230E-24 3.42609452570007E-05 5.94118399136537E-05
-9.89662518590230E-24 -2.67757183754096E-05 -3.21107710440901E-05
-9.89662518590230E-24 -1.99229020765071E-05 -4.30411952941867E-05
-9.89662518590230E-24 -1.44367229488618E-05 -4.07650767661334E-05
-9.89662518590230E-24 -1.99229020765071E-05 -4.30411952941867E-05
-9.89662518590230E-24 -1.44367229488618E-05 -4.07650767661334E-05
-9.89662518590230E-24 -4.60778064008574E-06 6.13313859729933E-05
-9.89662518590230E-24 -9.39885715852358E-07 5.67119165001996E-05
-9.89662518590230E-24 -4.60778064008574E-06 6.13313859729933E-05
-9.89662518590230E-24 -9.39885715852358E-07 5.67119165001996E-05
-9.89662518590230E-24 3.56223255872027E-05 -4.02363681585997E-09
-9.89662518590230E-24 9.73004713641797E-06 -2.03494725695505E-05
-9.89662518590230E-24 3.56223255872027E-05 -4.02363681585997E-09
-9.89662518590230E-24 9.73004713641797E-06 -2.03494725695505E-05
-9.89662518590230E-24 -1.13002192240683E-02 -1.33473394117336E-04
-9.89662518590230E-24 1.12935030751338E-02 1.21007123877970E-04
-9.89662518590230E-24 -1.13002192240683E-02 -1.33473394117336E-04
-9.89662518590230E-24 1.12935030751338E-02 1.21007123877970E-04
-6.59244244662237E-06 -5.15052279726509E-06 -6.41320121918840E-06
6.59244244662238E-06 -5.15052279726509E-06 -6.41320121918840E-06
-6.63212521302817E-06 2.04344315260723E-06 -7.94596519916322E-06
6.63212521302817E-06 2.04344315260723E-06 -7.94596519916322E-06
-6.59244244662238E-06 -5.15052279726509E-06 -6.41320121918840E-06
6.59244244662237E-06 -5.15052279726509E-06 -6.41320121918840E-06
-6.63212521302817E-06 2.04344315260723E-06 -7.94596519916322E-06
6.63212521302817E-06 2.04344315260723E-06 -7.94596519916322E-06
At the end of Broyden step 38, total energy= -9.30544606480678E+01 Ha.
BROYDEN STEP NUMBER 39
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.054460687572 -9.305E+01 3.480E-10 2.744E-04 4.169E-05
4.501E-05
ETOT 2 -93.054460721847 -3.427E-08 1.503E-10 6.007E-06 2.187E-05
4.461E-05
ETOT 3 -93.054460722388 -5.417E-10 5.159E-11 1.201E-07 8.422E-07
4.447E-05
ETOT 4 -93.054460722405 -1.668E-11 5.921E-11 6.857E-08 4.787E-07
4.447E-05
At SCF step 4, forces are converged :
for the second time, max diff in force= 4.787E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.65825092E-05 sigma(3 2)= 6.51203968E-08
sigma(2 2)= 2.97593321E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.01655536E-07 sigma(2 1)= 0.00000000E+00
Cartesian coordinates (bohr)
-7.64544977318818E-21 2.27184115410075E+00 1.05927259042275E+01
-7.64544977318818E-21 6.35507102877204E+00 1.19639377960871E+01
7.21573026976491E+00 2.27184115410075E+00 1.05927259042275E+01
7.21573026976491E+00 6.35507102877204E+00 1.19639377960871E+01
3.60786513488245E+00 1.76315746965653E-01 9.27237223017890E+00
3.60786513488245E+00 7.05732057278571E+00 9.39535222772620E+00
1.08235954046474E+01 1.76315746965653E-01 9.27237223017890E+00
1.08235954046474E+01 7.05732057278571E+00 9.39535222772620E+00
3.60786513488245E+00 3.74954373414395E+00 6.48663386793768E+00
3.60786513488245E+00 1.07889252611030E+01 6.92660265364225E+00
1.08235954046474E+01 3.74954373414395E+00 6.48663386793768E+00
1.08235954046474E+01 1.07889252611030E+01 6.92660265364225E+00
-7.64544977318818E-21 3.60443396746642E+00 4.00970963815497E+00
-7.64544977318818E-21 1.08333163101855E+01 4.29232997706514E+00
7.21573026976491E+00 3.60443396746642E+00 4.00970963815497E+00
7.21573026976491E+00 1.08333163101855E+01 4.29232997706514E+00
0.00000000000000E+00 0.00000000000000E+00 1.64387276389810E+00
0.00000000000000E+00 7.21573026976491E+00 1.64387276389810E+00
7.21573026976491E+00 0.00000000000000E+00 1.64387276389810E+00
7.21573026976491E+00 7.21573026976491E+00 1.64387276389810E+00
-2.16680073007184E+00 -1.57024516481057E-01 -1.07279979052202E-01
2.16680073007184E+00 -1.57024516481057E-01 -1.07279979052202E-01
-2.16802011557181E+00 7.39136432983761E+00 -1.06449500592915E-01
2.16802011557181E+00 7.39136432983761E+00 -1.06449500592915E-01
5.04892953969307E+00 -1.57024516481057E-01 -1.07279979052202E-01
9.38253099983676E+00 -1.57024516481057E-01 -1.07279979052202E-01
5.04771015419310E+00 7.39136432983761E+00 -1.06449500592915E-01
9.38375038533672E+00 7.39136432983761E+00 -1.06449500592915E-01
Cartesian forces (hart/bohr); max,rms= 4.44748E-05 1.70297E-05 (free atoms)
1.13515767990536E-23 -1.37164031145061E-05 3.48183889514204E-05
1.13515767990536E-23 -6.04502464825239E-06 -1.68327850554994E-05
1.13515767990536E-23 -1.37164031145061E-05 3.48183889514204E-05
1.13515767990536E-23 -6.04502464825239E-06 -1.68327850554994E-05
1.13515767990536E-23 -3.22845275144692E-06 -1.70843827711551E-05
1.13515767990536E-23 -3.01133730310717E-05 -2.96064902863909E-05
1.13515767990536E-23 -3.22845275144692E-06 -1.70843827711551E-05
1.13515767990536E-23 -3.01133730310717E-05 -2.96064902863909E-05
1.13515767990536E-23 1.10677745866713E-05 4.43085383638005E-05
1.13515767990536E-23 1.80641451022282E-05 4.44748491184648E-05
1.13515767990536E-23 1.10677745866713E-05 4.43085383638005E-05
1.13515767990536E-23 1.80641451022282E-05 4.44748491184648E-05
1.13515767990536E-23 3.29008231711388E-05 -1.09809126930030E-05
1.13515767990536E-23 4.47053761010666E-07 -3.07904045086000E-05
1.13515767990536E-23 3.29008231711388E-05 -1.09809126930030E-05
1.13515767990536E-23 4.47053761010666E-07 -3.07904045086000E-05
1.13515767990536E-23 -1.12969538490446E-02 -1.37089274218637E-04
1.13515767990536E-23 1.12982588436229E-02 1.26683988743114E-04
1.13515767990536E-23 -1.12969538490446E-02 -1.37089274218637E-04
1.13515767990536E-23 1.12982588436229E-02 1.26683988743114E-04
-2.17022372671311E-06 -4.76994685766722E-06 -2.49177522507782E-07
2.17022372671311E-06 -4.76994685766722E-06 -2.49177522507782E-07
-2.22931089223163E-06 -5.70821969383670E-07 -3.70158029924931E-06
2.22931089223163E-06 -5.70821969383670E-07 -3.70158029924931E-06
-2.17022372671311E-06 -4.76994685766722E-06 -2.49177522507782E-07
2.17022372671311E-06 -4.76994685766722E-06 -2.49177522507782E-07
-2.22931089223163E-06 -5.70821969383670E-07 -3.70158029924931E-06
2.22931089223163E-06 -5.70821969383670E-07 -3.70158029924931E-06
At the end of Broyden step 39, total energy= -9.30544607224050E+01 Ha.
At Broyd/MD step 39, gradients are converged :
max grad (force/stress) = 4.4475E-05 < tolmxf= 5.0000E-05 ha/bohr (free
atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 3.5794E-13; max= 5.9211E-11
0.1250 0.1250 0.0000 1 1.99250E-12 kpt; spin; max resid(k); each
band:
3.52E-14 3.59E-14 2.49E-14 1.67E-14 2.31E-14 1.56E-14 2.31E-14 3.11E-14
2.23E-14 2.56E-14 1.62E-14 1.08E-14 1.02E-14 1.34E-14 2.07E-14 1.97E-14
8.15E-15 2.34E-14 6.71E-15 1.01E-14 1.35E-14 1.72E-14 6.64E-15 1.71E-14
1.31E-14 1.01E-14 4.53E-15 1.14E-14 1.76E-14 9.14E-15 1.69E-14 9.01E-15
1.81E-14 1.67E-14 4.15E-15 1.66E-14 2.20E-14 7.04E-15 1.91E-14 1.00E-14
1.37E-14 1.13E-14 9.70E-15 1.65E-14 8.54E-15 1.29E-14 1.01E-14 1.23E-14
2.02E-14 1.38E-14 1.56E-13 4.35E-14 2.99E-13 2.07E-13 1.99E-12
0.3750 0.1250 0.0000 1 6.15947E-12 kpt; spin; max resid(k); each
band:
3.14E-14 2.94E-14 3.33E-14 3.11E-14 1.57E-14 1.44E-14 1.68E-14 2.09E-14
2.73E-14 2.23E-14 2.76E-14 2.41E-14 1.29E-14 2.12E-14 1.48E-14 1.93E-14
1.25E-14 1.18E-14 1.12E-14 6.18E-15 1.26E-14 7.24E-15 1.14E-14 8.47E-15
9.15E-15 8.13E-15 6.82E-15 1.52E-14 9.37E-15 1.35E-14 7.01E-15 7.68E-15
1.51E-14 1.23E-14 1.87E-14 1.20E-14 2.01E-14 1.10E-14 1.39E-14 1.73E-14
2.17E-14 2.11E-14 1.08E-14 1.30E-14 9.76E-15 1.35E-14 2.33E-14 2.32E-14
1.83E-14 4.50E-14 1.78E-13 3.80E-13 1.80E-13 6.16E-12 1.82E-12
0.1250 0.3750 0.0000 1 3.14625E-12 kpt; spin; max resid(k); each
band:
3.47E-14 1.72E-14 3.19E-14 2.43E-14 2.19E-14 2.25E-14 1.60E-14 3.34E-14
2.68E-14 2.85E-14 1.44E-14 1.05E-14 1.27E-14 1.13E-14 1.15E-14 2.50E-14
8.50E-15 1.07E-14 8.70E-15 1.01E-14 1.26E-14 1.81E-14 9.80E-15 1.37E-14
1.74E-14 1.50E-14 8.05E-15 1.39E-14 8.16E-15 1.25E-14 1.34E-14 7.80E-15
1.29E-14 1.34E-14 4.33E-15 2.37E-14 8.43E-15 1.62E-14 6.47E-15 2.13E-14
6.91E-15 1.40E-14 3.76E-15 1.99E-14 9.53E-15 1.40E-14 9.99E-15 2.09E-14
2.65E-14 2.63E-14 2.29E-14 9.35E-14 2.25E-13 9.87E-14 3.15E-12
0.3750 0.3750 0.0000 1 5.92106E-11 kpt; spin; max resid(k); each
band:
3.19E-14 2.91E-14 1.70E-14 3.14E-14 1.54E-14 2.85E-14 2.46E-14 2.27E-14
3.25E-14 3.32E-14 1.51E-14 9.77E-15 1.11E-14 2.38E-14 1.14E-14 1.03E-14
1.39E-14 1.40E-14 9.44E-15 9.98E-15 1.47E-14 9.64E-15 9.47E-15 1.15E-14
8.29E-15 7.37E-15 1.16E-14 1.37E-14 5.45E-15 9.03E-15 1.61E-14 7.43E-15
1.60E-14 1.93E-14 6.96E-15 1.34E-14 1.11E-14 1.50E-14 2.00E-14 9.96E-15
1.60E-14 2.07E-14 1.30E-14 1.64E-14 1.03E-14 1.60E-14 1.09E-14 1.21E-14
1.16E-14 1.57E-14 5.94E-14 4.36E-14 2.76E-13 9.66E-13 5.92E-11
reduced coordinates (array xred) for 28 atoms
0.000000000000 0.157422815790 0.367090100281
0.000000000000 0.440362291215 0.414609342773
0.500000000000 0.157422815790 0.367090100281
0.500000000000 0.440362291215 0.414609342773
0.250000000000 0.012217456888 0.321333345411
0.250000000000 0.489023308033 0.325595207753
0.750000000000 0.012217456888 0.321333345411
0.750000000000 0.489023308033 0.325595207753
0.250000000000 0.259817343080 0.224793797045
0.250000000000 0.747597599810 0.240040881424
0.750000000000 0.259817343080 0.224793797045
0.750000000000 0.747597599810 0.240040881424
0.000000000000 0.249762243925 0.138956178653
0.000000000000 0.750673591250 0.148750364728
0.500000000000 0.249762243925 0.138956178653
0.500000000000 0.750673591250 0.148750364728
0.000000000000 0.000000000000 0.056968284010
0.000000000000 0.500000000000 0.056968284010
0.500000000000 0.000000000000 0.056968284010
0.500000000000 0.500000000000 0.056968284010
-0.150144243830 -0.010880708578 -0.003717779411
0.150144243830 -0.010880708578 -0.003717779411
-0.150228738778 0.512170220720 -0.003688999244
0.150228738778 0.512170220720 -0.003688999244
0.349855756170 -0.010880708578 -0.003717779411
0.650144243830 -0.010880708578 -0.003717779411
0.349771261222 0.512170220720 -0.003688999244
0.650228738778 0.512170220720 -0.003688999244
rms dE/dt= 3.5590E-02; max dE/dt= 1.6303E-01; dE/dt below (all hartree)
1 0.000000000000 0.000197954023 -0.001004816861
2 0.000000000000 0.000087244827 0.000485625753
3 0.000000000000 0.000197954023 -0.001004816861
4 0.000000000000 0.000087244827 0.000485625753
5 0.000000000000 0.000046597581 0.000492885839
6 0.000000000000 0.000434586247 0.000854222886
7 0.000000000000 0.000046597581 0.000492885839
8 0.000000000000 0.000434586247 0.000854222886
9 0.000000000000 -0.000159717860 -0.001278663940
10 0.000000000000 -0.000260685705 -0.001283462991
11 0.000000000000 -0.000159717860 -0.001278663940
12 0.000000000000 -0.000260685705 -0.001283462991
13 0.000000000000 -0.000474800639 0.000316764539
14 0.000000000000 -0.000006445346 0.000888385830
15 0.000000000000 -0.000474800639 0.000316764539
16 0.000000000000 -0.000006445346 0.000888385830
17 0.000000000000 0.163031549982 0.003955738477
18 0.000000000000 -0.163050370375 -0.003655684095
19 0.000000000000 0.163031549982 0.003955738477
20 0.000000000000 -0.163050370375 -0.003655684095
21 0.000031319498 0.000068843592 0.000007090350
22 -0.000031319498 0.000068843592 0.000007090350
23 0.000032172212 0.000008244087 0.000106712640
24 -0.000032172212 0.000008244087 0.000106712640
25 0.000031319498 0.000068843592 0.000007090350
26 -0.000031319498 0.000068843592 0.000007090350
27 0.000032172212 0.000008244087 0.000106712640
28 -0.000032172212 0.000008244087 0.000106712640
cartesian coordinates (angstrom) at end:
1 0.00000000000000 1.20220655962808 5.60542912228621
2 0.00000000000000 3.36295874555380 6.33104320320822
3 3.81840000000000 1.20220655962808 5.60542912228621
4 3.81840000000000 3.36295874555380 6.33104320320822
5 1.90920000000000 0.09330227475861 4.90672805108452
6 1.90920000000000 3.73457319878490 4.97180626286334
7 5.72760000000000 0.09330227475861 4.90672805108452
8 5.72760000000000 3.73457319878490 4.97180626286334
9 1.90920000000000 1.98417308563305 3.43257880149949
10 1.90920000000000 5.70925335022785 3.66540025525778
11 5.72760000000000 1.98417308563305 3.43257880149949
12 5.72760000000000 5.70925335022785 3.66540025525778
13 0.00000000000000 1.90738430440557 2.12184695241245
14 0.00000000000000 5.73274408165481 2.27140319436574
15 3.81840000000000 1.90738430440557 2.12184695241245
16 3.81840000000000 5.73274408165481 2.27140319436574
17 0.00000000000000 0.00000000000000 0.86990000000000
18 0.00000000000000 3.81840000000000 0.86990000000000
19 3.81840000000000 0.00000000000000 0.86990000000000
20 3.81840000000000 3.81840000000000 0.86990000000000
21 -1.14662156128182 -0.08309379526610 -0.05677011982133
22 1.14662156128182 -0.08309379526610 -0.05677011982133
23 -1.14726683229653 3.91134154159167 -0.05633064954869
24 1.14726683229653 3.91134154159167 -0.05633064954869
25 2.67177843871818 -0.08309379526610 -0.05677011982133
26 4.96502156128182 -0.08309379526610 -0.05677011982133
27 2.67113316770347 3.91134154159167 -0.05633064954869
28 4.96566683229653 3.91134154159167 -0.05633064954869
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00001371640311 0.00003481838895
2 0.00000000000000 -0.00000604502465 -0.00001683278506
3 0.00000000000000 -0.00001371640311 0.00003481838895
4 0.00000000000000 -0.00000604502465 -0.00001683278506
5 0.00000000000000 -0.00000322845275 -0.00001708438277
6 0.00000000000000 -0.00003011337303 -0.00002960649029
7 0.00000000000000 -0.00000322845275 -0.00001708438277
8 0.00000000000000 -0.00003011337303 -0.00002960649029
9 0.00000000000000 0.00001106777459 0.00004430853836
10 0.00000000000000 0.00001806414510 0.00004447484912
11 0.00000000000000 0.00001106777459 0.00004430853836
12 0.00000000000000 0.00001806414510 0.00004447484912
13 0.00000000000000 0.00003290082317 -0.00001098091269
14 0.00000000000000 0.00000044705376 -0.00003079040451
15 0.00000000000000 0.00003290082317 -0.00001098091269
16 0.00000000000000 0.00000044705376 -0.00003079040451
17 0.00000000000000 -0.01129695384904 -0.00013708927422
18 0.00000000000000 0.01129825884362 0.00012668398874
19 0.00000000000000 -0.01129695384904 -0.00013708927422
20 0.00000000000000 0.01129825884362 0.00012668398874
21 -0.00000217022373 -0.00000476994686 -0.00000024917752
22 0.00000217022373 -0.00000476994686 -0.00000024917752
23 -0.00000222931089 -0.00000057082197 -0.00000370158030
24 0.00000222931089 -0.00000057082197 -0.00000370158030
25 -0.00000217022373 -0.00000476994686 -0.00000024917752
26 0.00000217022373 -0.00000476994686 -0.00000024917752
27 -0.00000222931089 -0.00000057082197 -0.00000370158030
28 0.00000222931089 -0.00000057082197 -0.00000370158030
frms,max,avg= 1.7029719E-05 4.4474849E-05 0.000E+00 -4.360E-10 3.462E-09
h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00070532573619 0.00179043336763
2 0.00000000000000 -0.00031084763438 -0.00086557652267
3 0.00000000000000 -0.00070532573619 0.00179043336763
4 0.00000000000000 -0.00031084763438 -0.00086557652267
5 0.00000000000000 -0.00016601369868 -0.00087851419609
6 0.00000000000000 -0.00154849174561 -0.00152242678950
7 0.00000000000000 -0.00016601369868 -0.00087851419609
8 0.00000000000000 -0.00154849174561 -0.00152242678950
9 0.00000000000000 0.00056912779488 0.00227843642243
10 0.00000000000000 0.00092889559577 0.00228698846443
11 0.00000000000000 0.00056912779488 0.00227843642243
12 0.00000000000000 0.00092889559577 0.00228698846443
13 0.00000000000000 0.00169182818051 -0.00056466117717
14 0.00000000000000 0.00002298842637 -0.00158330610046
15 0.00000000000000 0.00169182818051 -0.00056466117717
16 0.00000000000000 0.00002298842637 -0.00158330610046
17 0.00000000000000 -0.58091266520342 -0.00704941320654
18 0.00000000000000 0.58097977071599 0.00651435196804
19 0.00000000000000 -0.58091266520342 -0.00704941320654
20 0.00000000000000 0.58097977071599 0.00651435196804
21 -0.00011159737979 -0.00024528050473 -0.00001281322210
22 0.00011159737979 -0.00024528050473 -0.00001281322210
23 -0.00011463576370 -0.00002935284290 -0.00019034289295
24 0.00011463576370 -0.00002935284290 -0.00019034289295
25 -0.00011159737979 -0.00024528050473 -0.00001281322210
26 0.00011159737979 -0.00024528050473 -0.00001281322210
27 -0.00011463576370 -0.00002935284290 -0.00019034289295
28 0.00011463576370 -0.00002935284290 -0.00019034289295
frms,max,avg= 8.7570328E-04 2.2869885E-03 0.000E+00 -2.242E-08 1.780E-07
e/A
length scales= 7.215730269765 7.215730269765 28.855929092364 bohr
= 3.818400000000 3.818400000000 15.269900000000 angstroms
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 55, wtk= 0.25000, kpt= 0.1250 0.1250 0.0000 (reduced
coord)
-0.43543 -0.38892 -0.37753 -0.36627 -0.35382 -0.33477 -0.32960
-0.32604
-0.31025 -0.30980 -0.29493 -0.27710 -0.26004 -0.24007 -0.23617
-0.23444
-0.22126 -0.22017 -0.19659 -0.18988 -0.18454 -0.14756 -0.13837
-0.12893
-0.12833 -0.11614 -0.11365 -0.11037 -0.09973 -0.09732 -0.09319
-0.07735
-0.07723 -0.06597 -0.06529 -0.06168 -0.05524 -0.05168 -0.04535
-0.03734
-0.03423 -0.03261 -0.02857 -0.00951 0.01501 0.02616 0.04553
0.04701
0.06657 0.06784 0.07813 0.07870 0.08715 0.09107 0.09956
kpt# 2, nband= 55, wtk= 0.25000, kpt= 0.3750 0.1250 0.0000 (reduced
coord)
-0.42515 -0.40513 -0.38002 -0.36432 -0.35672 -0.33882 -0.32511
-0.32060
-0.30956 -0.30384 -0.30214 -0.29599 -0.25350 -0.23821 -0.23721
-0.22672
-0.20602 -0.19205 -0.18360 -0.17154 -0.16414 -0.15022 -0.14689
-0.14331
-0.13633 -0.13176 -0.12762 -0.11528 -0.10284 -0.10244 -0.09817
-0.09004
-0.08592 -0.08554 -0.07892 -0.07012 -0.06179 -0.06173 -0.05230
-0.05182
-0.03894 -0.03312 -0.02565 -0.00626 0.02526 0.04441 0.06188
0.06763
0.07180 0.08029 0.08224 0.08850 0.09102 0.09642 0.10036
kpt# 3, nband= 55, wtk= 0.25000, kpt= 0.1250 0.3750 0.0000 (reduced
coord)
-0.43002 -0.39463 -0.37643 -0.37061 -0.34666 -0.34606 -0.33876
-0.32142
-0.31853 -0.31076 -0.30197 -0.25113 -0.24547 -0.23811 -0.23098
-0.22710
-0.21557 -0.21300 -0.19676 -0.18873 -0.18631 -0.16080 -0.14220
-0.12719
-0.12687 -0.11280 -0.11137 -0.10732 -0.10692 -0.09619 -0.09434
-0.09017
-0.08809 -0.08337 -0.07843 -0.07119 -0.06873 -0.06326 -0.05562
-0.04475
-0.03487 -0.03103 -0.02341 -0.00844 0.02088 0.02620 0.04819
0.06489
0.07277 0.07884 0.08191 0.08806 0.09647 0.09836 0.10667
kpt# 4, nband= 55, wtk= 0.25000, kpt= 0.3750 0.3750 0.0000 (reduced
coord)
-0.41960 -0.39920 -0.38503 -0.36766 -0.36677 -0.35214 -0.33853
-0.32570
-0.30176 -0.29455 -0.29241 -0.27524 -0.25542 -0.23661 -0.23082
-0.21523
-0.20477 -0.18843 -0.18252 -0.16508 -0.16118 -0.15004 -0.14643
-0.14359
-0.13586 -0.13278 -0.12515 -0.12375 -0.11906 -0.11679 -0.10570
-0.09800
-0.09354 -0.08334 -0.08204 -0.07650 -0.07273 -0.06734 -0.05810
-0.05433
-0.05198 -0.04339 -0.02335 -0.00496 0.03219 0.05071 0.05965
0.07037
0.07483 0.08995 0.09510 0.10084 0.10878 0.11255 0.12013
,Min el dens= 1.5240E-07 el/bohr^3 at reduced coord. 0.2407 0.8889 0.7130
, next min= 1.5240E-07 el/bohr^3 at reduced coord. 0.2593 0.8889 0.7130
,Max el dens= 2.2248E-01 el/bohr^3 at reduced coord. 0.8519 0.5185 0.0000
, next max= 2.2248E-01 el/bohr^3 at reduced coord. 0.6481 0.5185 0.0000
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 3.42900688696851E+01
Hartree energy = 1.55567298511937E+02
XC energy =-3.78607305339027E+01
Ewald energy = 7.94711995634057E+01
PspCore energy = 4.24838685621700E-01
Loc. psp. energy=-3.43961606907321E+02
NL psp energy= 1.90144710881696E+01
>>>>>>>>> Etotal=-9.30544607224050E+01
Other information on the energy :
Total energy(eV)=-2.53214060779760E+03 ; Band energy (Ha)=
-1.5972225814E+01
--------------------------------------------------------------------------------
rms coord change= 5.8321E-03 atom, delta coord (reduced):
1 0.000000000000 0.000288937726 -0.006193287298
2 0.000000000000 -0.007259749430 -0.004515864334
3 0.000000000000 0.000288937726 -0.006193287298
4 0.000000000000 -0.007259749430 -0.004515864334
5 0.000000000000 0.012217456888 -0.000862608721
6 0.000000000000 -0.010976691967 0.003399253621
7 0.000000000000 0.012217456888 -0.000862608721
8 0.000000000000 -0.010976691967 0.003399253621
9 0.000000000000 0.009817343080 -0.008992933713
10 0.000000000000 -0.002402400190 0.006254150666
11 0.000000000000 0.009817343080 -0.008992933713
12 0.000000000000 -0.002402400190 0.006254150666
13 0.000000000000 -0.000237756075 -0.006421328731
14 0.000000000000 0.000673591250 0.003372857345
15 0.000000000000 -0.000237756075 -0.006421328731
16 0.000000000000 0.000673591250 0.003372857345
17 0.000000000000 0.000000000000 0.000000000000
18 0.000000000000 0.000000000000 0.000000000000
19 0.000000000000 0.000000000000 0.000000000000
20 0.000000000000 0.000000000000 0.000000000000
21 0.006596799539 -0.010880708578 -0.003717779411
22 -0.006596799539 -0.010880708578 -0.003717779411
23 0.006512304591 0.012170220720 -0.003688999244
24 -0.006512304591 0.012170220720 -0.003688999244
25 0.006596799539 -0.010880708578 -0.003717779411
26 -0.006596799539 -0.010880708578 -0.003717779411
27 0.006512304591 0.012170220720 -0.003688999244
28 -0.006512304591 0.012170220720 -0.003688999244
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.65825092E-05 sigma(3 2)= 6.51203968E-08
sigma(2 2)= 2.97593321E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.01655536E-07 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 5.5826E-01
GPa]
- sigma(1 1)= -2.54734486E+00 sigma(3 2)= 1.91590784E-03
- sigma(2 2)= 8.75549605E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -2.99080853E-03 sigma(2 1)= 0.00000000E+00
== END DATASET(S)
==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.2157302698E+00 7.2157302698E+00 2.8855929092E+01 Bohr
amu 1.00000000E+00 1.00000000E+00
diecut 2.30000000E+00 Hartree
diemac 1.20000000E+01
diemix 5.00000000E-01
ecut 1.65371967E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal -9.3054460722E+01
fcart 1.1351576799E-23 -1.3716403115E-05 3.4818388951E-05
1.1351576799E-23 -6.0450246483E-06 -1.6832785055E-05
1.1351576799E-23 -1.3716403115E-05 3.4818388951E-05
1.1351576799E-23 -6.0450246483E-06 -1.6832785055E-05
1.1351576799E-23 -3.2284527514E-06 -1.7084382771E-05
1.1351576799E-23 -3.0113373031E-05 -2.9606490286E-05
1.1351576799E-23 -3.2284527514E-06 -1.7084382771E-05
1.1351576799E-23 -3.0113373031E-05 -2.9606490286E-05
1.1351576799E-23 1.1067774587E-05 4.4308538364E-05
1.1351576799E-23 1.8064145102E-05 4.4474849118E-05
1.1351576799E-23 1.1067774587E-05 4.4308538364E-05
1.1351576799E-23 1.8064145102E-05 4.4474849118E-05
1.1351576799E-23 3.2900823171E-05 -1.0980912693E-05
1.1351576799E-23 4.4705376101E-07 -3.0790404509E-05
1.1351576799E-23 3.2900823171E-05 -1.0980912693E-05
1.1351576799E-23 4.4705376101E-07 -3.0790404509E-05
1.1351576799E-23 -1.1296953849E-02 -1.3708927422E-04
1.1351576799E-23 1.1298258844E-02 1.2668398874E-04
1.1351576799E-23 -1.1296953849E-02 -1.3708927422E-04
1.1351576799E-23 1.1298258844E-02 1.2668398874E-04
-2.1702237267E-06 -4.7699468577E-06 -2.4917752251E-07
2.1702237267E-06 -4.7699468577E-06 -2.4917752251E-07
-2.2293108922E-06 -5.7082196938E-07 -3.7015802992E-06
2.2293108922E-06 -5.7082196938E-07 -3.7015802992E-06
-2.1702237267E-06 -4.7699468577E-06 -2.4917752251E-07
2.1702237267E-06 -4.7699468577E-06 -2.4917752251E-07
-2.2293108922E-06 -5.7082196938E-07 -3.7015802992E-06
2.2293108922E-06 -5.7082196938E-07 -3.7015802992E-06
iatfix 17 18 19 20
ionmov 2
iprcel 45
kpt 1.25000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
1.25000000E-01 3.75000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
kptrlen 5.77258422E+01
kptopt 1
kptrlatt 4 0 0 0 4 0 0 0 1
P mkmem 4
natfix 4
natom 28
nband 55
ngfft 54 54 108
nkpt 4
nstep 60
nsym 4
ntime 60
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
rprim 2.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 2.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 0.00000000E+00
strten -8.6582509159E-05 2.9759332137E-05 -1.0165553585E-07
6.5120396794E-08 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000
toldff 5.00000000E-06
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
2 2 2 2 2 2 2 2
wtk 0.25000 0.25000 0.25000 0.25000
xangst 0.0000000000E+00 1.2022065596E+00 5.6054291223E+00
0.0000000000E+00 3.3629587456E+00 6.3310432032E+00
3.8184000000E+00 1.2022065596E+00 5.6054291223E+00
3.8184000000E+00 3.3629587456E+00 6.3310432032E+00
1.9092000000E+00 9.3302274759E-02 4.9067280511E+00
1.9092000000E+00 3.7345731988E+00 4.9718062629E+00
5.7276000000E+00 9.3302274759E-02 4.9067280511E+00
5.7276000000E+00 3.7345731988E+00 4.9718062629E+00
1.9092000000E+00 1.9841730856E+00 3.4325788015E+00
1.9092000000E+00 5.7092533502E+00 3.6654002553E+00
5.7276000000E+00 1.9841730856E+00 3.4325788015E+00
5.7276000000E+00 5.7092533502E+00 3.6654002553E+00
0.0000000000E+00 1.9073843044E+00 2.1218469524E+00
0.0000000000E+00 5.7327440817E+00 2.2714031944E+00
3.8184000000E+00 1.9073843044E+00 2.1218469524E+00
3.8184000000E+00 5.7327440817E+00 2.2714031944E+00
0.0000000000E+00 0.0000000000E+00 8.6990000000E-01
0.0000000000E+00 3.8184000000E+00 8.6990000000E-01
3.8184000000E+00 0.0000000000E+00 8.6990000000E-01
3.8184000000E+00 3.8184000000E+00 8.6990000000E-01
-1.1466215613E+00 -8.3093795266E-02 -5.6770119821E-02
1.1466215613E+00 -8.3093795266E-02 -5.6770119821E-02
-1.1472668323E+00 3.9113415416E+00 -5.6330649549E-02
1.1472668323E+00 3.9113415416E+00 -5.6330649549E-02
2.6717784387E+00 -8.3093795266E-02 -5.6770119821E-02
4.9650215613E+00 -8.3093795266E-02 -5.6770119821E-02
2.6711331677E+00 3.9113415416E+00 -5.6330649549E-02
4.9656668323E+00 3.9113415416E+00 -5.6330649549E-02
xcart 0.0000000000E+00 2.2718411541E+00 1.0592725904E+01
0.0000000000E+00 6.3550710288E+00 1.1963937796E+01
7.2157302698E+00 2.2718411541E+00 1.0592725904E+01
7.2157302698E+00 6.3550710288E+00 1.1963937796E+01
3.6078651349E+00 1.7631574697E-01 9.2723722302E+00
3.6078651349E+00 7.0573205728E+00 9.3953522277E+00
1.0823595405E+01 1.7631574697E-01 9.2723722302E+00
1.0823595405E+01 7.0573205728E+00 9.3953522277E+00
3.6078651349E+00 3.7495437341E+00 6.4866338679E+00
3.6078651349E+00 1.0788925261E+01 6.9266026536E+00
1.0823595405E+01 3.7495437341E+00 6.4866338679E+00
1.0823595405E+01 1.0788925261E+01 6.9266026536E+00
0.0000000000E+00 3.6044339675E+00 4.0097096382E+00
0.0000000000E+00 1.0833316310E+01 4.2923299771E+00
7.2157302698E+00 3.6044339675E+00 4.0097096382E+00
7.2157302698E+00 1.0833316310E+01 4.2923299771E+00
0.0000000000E+00 0.0000000000E+00 1.6438727639E+00
0.0000000000E+00 7.2157302698E+00 1.6438727639E+00
7.2157302698E+00 0.0000000000E+00 1.6438727639E+00
7.2157302698E+00 7.2157302698E+00 1.6438727639E+00
-2.1668007301E+00 -1.5702451648E-01 -1.0727997905E-01
2.1668007301E+00 -1.5702451648E-01 -1.0727997905E-01
-2.1680201156E+00 7.3913643298E+00 -1.0644950059E-01
2.1680201156E+00 7.3913643298E+00 -1.0644950059E-01
5.0489295397E+00 -1.5702451648E-01 -1.0727997905E-01
9.3825309998E+00 -1.5702451648E-01 -1.0727997905E-01
5.0477101542E+00 7.3913643298E+00 -1.0644950059E-01
9.3837503853E+00 7.3913643298E+00 -1.0644950059E-01
xred 0.0000000000E+00 1.5742281579E-01 3.6709010028E-01
0.0000000000E+00 4.4036229122E-01 4.1460934277E-01
5.0000000000E-01 1.5742281579E-01 3.6709010028E-01
5.0000000000E-01 4.4036229122E-01 4.1460934277E-01
2.5000000000E-01 1.2217456888E-02 3.2133334541E-01
2.5000000000E-01 4.8902330803E-01 3.2559520775E-01
7.5000000000E-01 1.2217456888E-02 3.2133334541E-01
7.5000000000E-01 4.8902330803E-01 3.2559520775E-01
2.5000000000E-01 2.5981734308E-01 2.2479379705E-01
2.5000000000E-01 7.4759759981E-01 2.4004088142E-01
7.5000000000E-01 2.5981734308E-01 2.2479379705E-01
7.5000000000E-01 7.4759759981E-01 2.4004088142E-01
0.0000000000E+00 2.4976224392E-01 1.3895617865E-01
0.0000000000E+00 7.5067359125E-01 1.4875036473E-01
5.0000000000E-01 2.4976224392E-01 1.3895617865E-01
5.0000000000E-01 7.5067359125E-01 1.4875036473E-01
0.0000000000E+00 0.0000000000E+00 5.6968284010E-02
0.0000000000E+00 5.0000000000E-01 5.6968284010E-02
5.0000000000E-01 0.0000000000E+00 5.6968284010E-02
5.0000000000E-01 5.0000000000E-01 5.6968284010E-02
-1.5014424383E-01 -1.0880708578E-02 -3.7177794106E-03
1.5014424383E-01 -1.0880708578E-02 -3.7177794106E-03
-1.5022873878E-01 5.1217022072E-01 -3.6889992435E-03
1.5022873878E-01 5.1217022072E-01 -3.6889992435E-03
3.4985575617E-01 -1.0880708578E-02 -3.7177794106E-03
6.5014424383E-01 -1.0880708578E-02 -3.7177794106E-03
3.4977126122E-01 5.1217022072E-01 -3.6889992435E-03
6.5022873878E-01 5.1217022072E-01 -3.6889992435E-03
znucl 14.00000 1.00000
================================================================================
- Total cpu time (s,m,h): 69315.2 1155.25 19.254
- Total wall clock time (s,m,h): 69508.4 1158.47 19.308
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
- routine cpu % wall % number of calls
- (-1=no count)
- fourwf(pot) 21157.556 30.5 21119.020 30.4 354200
- projbd 15737.124 22.7 15763.596 22.7 566720
- nonlop(apply) 10224.300 14.8 10260.886 14.8 354200
- fourwf(r->G) 3329.269 4.8 3322.537 4.8 397980
- dielmt 3310.165 4.8 3310.607 4.8 66
- vtowfk(ssdiag) 3141.895 4.5 3185.093 4.6 -1
- cgwf-O(npw) 1962.896 2.8 1996.571 2.9 -1
- nonlop(forces) 1566.347 2.3 1559.288 2.2 42592
- fourwf(den) 1472.423 2.1 1469.985 2.1 42592
- fourwf(G->r) 829.630 1.2 833.208 1.2 54136
- nonlop(stress) 447.838 0.6 444.904 0.6 8800
- getghc-other 349.260 0.5 304.360 0.4 -1
- 39 others 410.432 0.6 563.175 0.8
- subtotal 63939.136 92.2 64133.230 92.3
================================================================================
Calculation completed.
Delivered 7 WARNINGs and 1 COMMENTs to log file.
+Overall time at end (sec) : cpu= 69315.2 wall= 69508.5
- Si(100): success and questions, Prasenjit Sen, 06/14/2004
- Re: [abinit-forum] Si(100): success and questions, verstraete, 06/14/2004
- Re: [abinit-forum] Si(100): success and questions, Yusuke Iguchi, 06/14/2004
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