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- From: Prasenjit Sen <prasen@mri.ernet.in>
- To: gonze@pcpm.ucl.ac.be, <beuken@pcpm.ucl.ac.be>
- Cc: forum@abinit.org
- Subject: Question about finite T calculation
- Date: Tue, 13 Jul 2004 17:32:18 +0530 (IST)
Dear Prof. Gonze and ABINIT users,
Sorry to be writing to you the second time on this issue. I
would like to know a fairly simple thing about the ABINIT output. I am
doing a finite temp. MD calculation using a Nose' thermostat. So it is
crucial to understand whether we have a proper coupling of the
simulation system with the thermostat, and what the effective
temperature of the simulation system is at each MD step. Now, I do not
find where the effective temp. is written out after every MD step. What
*may be connected* to the temp. are the following lines:
At the end of Moldyn step 9, ham= -8.85071119049335E+01 Ha.
At the end of Moldyn step 9, POT.En.= -9.27947194982219E+01 Ha.
KIN+POT.En.= -9.24092731680525E+01 Ha.
My questions:
1. What is the quantity ham ?
2. Am I to relate the kin. en. (obtained as a difference of POT.En. and
KIN+POT.En.) in the above lines to the effective temperature of the
simulation system?
3. Or is the effective temp. written out somewhere else?
I do not see any discussion on this in the abinis help file.
Any input you may provide on this would be extremely useful as I
am kind of stuck on this relatively minor issue.
Thank you very much.
Sincerely,
Prasenjit Sen
PS. I am attaching the output file from a small calc.
=======================================================================
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 : Mon 12 Jul 2004.
- input file -> Si10022_700.in
- output file -> Si10022_700.outC
- root for input files -> Si10022_700I
- root for output files -> Si10022_700O
Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 8 iscf = 3 ixc =
1
lmnmax = 2 lnmax = 2 mband = 55 mffmem =
1
P mgfft = 108 mkmem = 2 mpssoang= 3 mpw =
19327
mqgrid = 1201 natom = 28 nfft = 314928 nkpt =
2
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 1 n1xccc = 2501 ntypat = 2 occopt =
6
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 115.024 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 32.442 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 2.80855000E+01 1.00794000E+00
diecut 2.30000000E+00 Hartree
diemac 1.20000000E+01
diemix 5.00000000E-01
ecut 1.65371967E+01 Hartree
ionmov 8
iprcel 45
iscf 3
kpt 2.50000000E-01 2.50000000E-01 0.00000000E+00
-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
mdftemp 7.00000000E+02
mditemp 7.00000000E+02
P mkmem 2
natom 28
nband 55
ngfft 54 54 108
nkpt 2
nline 5
nstep 60
nsym 1
ntime 10
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
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
occopt 6
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
spgroup 1
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 0.50000 0.50000
xangst 0.0000000000E+00 1.2216585374E+00 5.6691408754E+00
0.0000000000E+00 3.3891808079E+00 6.4102399922E+00
3.8184000000E+00 1.2216585374E+00 5.6691408754E+00
3.8184000000E+00 3.3891808079E+00 6.4102399922E+00
1.9092000000E+00 1.0632180178E-01 4.9312428222E+00
1.9092000000E+00 3.7277956457E+00 5.0093128841E+00
5.7276000000E+00 1.0632180178E-01 4.9312428222E+00
5.7276000000E+00 3.7277956457E+00 5.0093128841E+00
1.9092000000E+00 1.9936088509E+00 3.4415564666E+00
1.9092000000E+00 5.7097692720E+00 3.6907979222E+00
5.7276000000E+00 1.9936088509E+00 3.4415564666E+00
5.7276000000E+00 5.7097692720E+00 3.6907979222E+00
0.0000000000E+00 1.9075984960E+00 2.1205132588E+00
0.0000000000E+00 5.7329022751E+00 2.2829296787E+00
3.8184000000E+00 1.9075984960E+00 2.1205132588E+00
3.8184000000E+00 5.7329022751E+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 -8.9643514429E-02 -5.4726964631E-02
1.1497496804E+00 -8.9643514429E-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 -8.9643514429E-02 -5.4726964631E-02
4.9681496804E+00 -8.9643514429E-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 6.4046235453E+00 1.2113598038E+01
7.2157302698E+00 2.3086000648E+00 1.0713123669E+01
7.2157302698E+00 6.4046235453E+00 1.2113598038E+01
3.6078651349E+00 2.0091908742E-01 9.3186984338E+00
3.6078651349E+00 7.0445128536E+00 9.4662294702E+00
1.0823595405E+01 2.0091908742E-01 9.3186984338E+00
1.0823595405E+01 7.0445128536E+00 9.4662294702E+00
3.6078651349E+00 3.7673747464E+00 6.5035991962E+00
3.6078651349E+00 1.0789900212E+01 6.9745972886E+00
1.0823595405E+01 3.7673747464E+00 6.5035991962E+00
1.0823595405E+01 1.0789900212E+01 6.9745972886E+00
0.0000000000E+00 3.6048387309E+00 4.0071893226E+00
0.0000000000E+00 1.0833615253E+01 4.3141118758E+00
7.2157302698E+00 3.6048387309E+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
-2.1727120185E+00 -1.6940169195E-01 -1.0341897529E-01
2.1727120185E+00 -1.6940169195E-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 -1.6940169195E-01 -1.0341897529E-01
9.3884422883E+00 -1.6940169195E-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
================================================================================
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
P newkpt: treating 55 bands with npw= 19327 for ikpt= 2
setup2: Arith. and geom. avg. npw (full set) are 19327.000 19327.000
================================================================================
MOLDYN STEP NUMBER 0
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.027570229444 -9.303E+01 5.047E-03 2.303E+03 4.445E-02
4.445E-02
ETOT 2 -93.184044639283 -1.565E-01 5.159E-04 3.138E+02 2.799E-02
1.645E-02
ETOT 3 -93.208127520750 -2.408E-02 1.296E-04 1.177E+01 1.974E-02
1.319E-02
ETOT 4 -93.211276234462 -3.149E-03 2.282E-04 2.165E+00 1.596E-03
1.318E-02
ETOT 5 -93.212764558437 -1.488E-03 2.996E-05 3.538E-02 1.633E-03
1.315E-02
ETOT 6 -93.213039227894 -2.747E-04 5.332E-05 1.164E-02 1.444E-04
1.313E-02
ETOT 7 -93.213114111922 -7.488E-05 6.867E-06 1.829E-03 9.518E-05
1.312E-02
ETOT 8 -93.213146704676 -3.259E-05 1.028E-05 2.313E-04 4.490E-05
1.312E-02
ETOT 9 -93.213153520483 -6.816E-06 1.690E-06 4.581E-05 1.937E-05
1.312E-02
ETOT 10 -93.213158865632 -5.345E-06 1.981E-06 1.531E-05 5.605E-06
1.312E-02
ETOT 11 -93.213157609931 1.256E-06 4.266E-07 3.726E-06 2.699E-06
1.312E-02
ETOT 12 -93.213157756982 -1.471E-07 3.866E-07 7.993E-07 1.744E-06
1.312E-02
At SCF step 12, forces are converged :
for the second time, max diff in force= 1.744E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.31075999E-05 sigma(3 2)= 4.59655527E-06
sigma(2 2)= 5.73943438E-05 sigma(3 1)= -1.19223754E-10
sigma(3 3)= 2.96308317E-05 sigma(2 1)= 7.94367978E-11
Rescaling or initializing velocities to initial temperature
--- Scaling factor : 1.58475600930933E+00 Asked T (K)
7.00000000000000E+02
--- Effective temperature 6.99999999999999E+02
converged velocities for T=2.2167706E-03
Cartesian coordinates (bohr)
1.93467468383057E-02 2.34010418480118E+00 1.07153904730274E+01
-1.29810770685931E-02 6.37884739934322E+00 1.20997828246077E+01
7.24750130132316E+00 2.31798952123717E+00 1.07265940671974E+01
7.22737038458600E+00 6.38040593398373E+00 1.21356213943509E+01
3.63858586326595E+00 2.28032968700192E-01 9.33050349871691E+00
3.57604587917853E+00 7.07164102929302E+00 9.44794313864822E+00
1.08015787474896E+01 1.97523695248123E-01 9.34651161331252E+00
1.08080022521816E+01 7.06746305457235E+00 9.45326583216265E+00
3.58566944820916E+00 3.79625342352588E+00 6.50441549534141E+00
3.64023120168339E+00 1.07712199642761E+01 6.99583862268555E+00
1.08448661187463E+01 3.76678868261615E+00 6.50825325982249E+00
1.08561557230957E+01 1.07923725381108E+01 6.94969666917120E+00
-2.07160845479074E-02 3.62960736281309E+00 4.03835191237070E+00
3.05571722134295E-02 1.08593766849154E+01 4.32598410129335E+00
7.24020940097889E+00 3.60276191612550E+00 3.99300081488376E+00
7.24691833111256E+00 1.08587491166322E+01 4.33291528003637E+00
-1.79621464276754E-02 -1.69312802510363E-02 1.66397927696625E+00
1.82758592642204E-02 7.24720496658498E+00 1.64057911566380E+00
7.19778477088776E+00 -6.50071371984729E-03 1.62361857416895E+00
7.20059589376498E+00 7.22196471847901E+00 1.61971560601994E+00
-2.25937941335182E+00 -3.19544190400107E-02 -1.60442140325732E-01
2.24505745974841E+00 -2.62386374746400E-01 -1.38131975597713E-01
-2.00947086469840E+00 7.52299041642798E+00 -7.19015305867483E-02
2.34314504381925E+00 7.36067858479420E+00 -2.86841043309899E-02
4.99000949051685E+00 -3.28980344511566E-01 -2.76895406884639E-01
9.37263115860922E+00 -2.26059165858626E-01 5.81175215380930E-02
4.90539330348142E+00 7.41898272451209E+00 -2.07680819969546E-01
9.44206455336940E+00 7.52384149442439E+00 -3.84751034435448E-02
Velocities (bohr/(atomic time unit))
1.93465731806002E-04 3.07879239368342E-04 2.03345570310317E-05
-1.29809498267736E-04 -2.56405604268627E-04 -1.44351061001409E-04
3.17707537796280E-04 8.67348946198773E-05 1.32369198545033E-04
1.16400077690645E-04 -2.40819900524354E-04 2.14031364751728E-04
3.07204562675262E-04 2.70658638159214E-04 1.19991431389388E-04
-3.18189460627745E-04 2.76485027920753E-04 -1.79345798891285E-04
-2.20164662661237E-04 -3.44310718013089E-05 2.80070972732978E-04
-1.55930531417338E-04 2.34705562560442E-04 -1.26119400787937E-04
-2.21954678647234E-04 2.83641885323193E-04 8.67467535517866E-06
3.23657536914552E-04 -1.84599754858887E-04 2.13061664051454E-04
2.12704920123615E-04 -1.10030786731166E-05 4.70523200096657E-05
3.25600697560537E-04 2.69241560713496E-05 -2.48353730133491E-04
-2.07159102037070E-04 2.50779359996615E-04 3.11811112054142E-04
3.05569092031701E-04 2.56800981668247E-04 1.18615040225266E-04
2.44789233808987E-04 -1.76723934612476E-05 -1.41696409846168E-04
3.11877771173609E-04 2.50525577614267E-04 1.87925757016648E-04
-1.79619828484274E-04 -1.82124086414188E-04 2.02726792726423E-04
1.82756985489417E-04 3.27510715682532E-04 -3.12674364929326E-05
-1.79453464074063E-04 -7.78199110695955E-05 -2.00875839304882E-04
-1.51342421204687E-04 7.51104168932588E-05 -2.39900584388305E-04
-8.61115576199133E-04 1.39382595912223E-03 -5.79925504137764E-04
7.17897334804494E-04 -9.10473199699560E-04 -3.56826965677251E-04
1.62483773379190E-03 1.27013509975434E-03 3.29225405262941E-04
1.71187579427868E-03 -3.52969180516148E-04 7.61395741382724E-04
-5.24532153105631E-04 -1.57640643291305E-03 -1.74444812750071E-03
-1.63660120773350E-04 -5.47204119815070E-04 1.60564997527803E-03
-1.38379770774286E-03 2.30066711170033E-04 -1.02855628325910E-03
5.43777966691115E-04 1.27864470732163E-03 6.63486575354732E-04
Cartesian forces (hart/bohr); max,rms= 1.31201E-02 3.59364E-03 (free atoms)
-2.38684712758731E-08 -7.33058813798351E-03 -2.38914875861266E-03
1.25810412320696E-07 1.38598277507116E-03 -6.34860494010299E-03
3.65783194171110E-08 -7.33024766669420E-03 -2.38946417631212E-03
-4.06715643227134E-08 1.38648999215240E-03 -6.34870525133793E-03
-6.76773455163818E-10 -4.89213205882500E-04 1.98832267340737E-03
2.85303253667192E-07 5.33031628105320E-03 3.60008070819481E-03
-4.17624898261208E-08 -4.88882690219316E-04 1.98813119479820E-03
-3.96904693010562E-07 5.33022603322716E-03 3.60001344990625E-03
2.27856947539471E-07 -5.26545472783561E-03 5.24009811156100E-04
-2.71234231359849E-07 2.25376898093162E-03 6.65772082132468E-04
-3.45294530935645E-07 -5.26562283165446E-03 5.24357644840228E-04
4.05975177450366E-07 2.25381584406239E-03 6.65828215504450E-04
-9.32684955619145E-08 3.16934579789786E-03 1.92474332034320E-04
7.77299864471711E-08 -8.30480429351495E-04 -1.08705664961065E-04
9.15797519188136E-08 3.16968994325745E-03 1.91897714736069E-04
-8.23446486807726E-08 -8.30251881752060E-04 -1.09173446197410E-04
4.62209868310068E-08 -1.31195694282718E-02 1.70327174073529E-03
1.15507241750066E-08 1.30722135469914E-02 1.70871050510036E-03
-6.60245643509990E-08 -1.31201492672372E-02 1.70411318409798E-03
-1.47674636830501E-09 1.30721593802501E-02 1.70881388078771E-03
2.03974634288160E-04 7.11631450789282E-04 -3.56411134416139E-04
-2.03973666087772E-04 7.11631162504577E-04 -3.56452774009770E-04
3.54581220569517E-04 1.99993993150401E-04 -4.11548571387818E-04
-3.54533976153021E-04 1.99981587633266E-04 -4.11552219828862E-04
2.03976939216331E-04 7.11652004096263E-04 -3.56421070463421E-04
-2.03957251423270E-04 7.11638805703105E-04 -3.56476710302749E-04
3.54541932881662E-04 1.99969008105870E-04 -4.11578658026905E-04
-3.54554911642227E-04 1.99953680004629E-04 -4.11553761471770E-04
At the end of Moldyn step 0, ham= -9.31198762781272E+01 Ha.
At the end of Moldyn step 0, POT.En.= -9.32131577569817E+01 Ha.
KIN+POT.En.= -9.31198762796956E+01 Ha.
MOLDYN STEP NUMBER 1
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.197470349580 -9.320E+01 1.859E-05 3.239E+01 2.236E-02
2.236E-02
ETOT 2 -93.201584838313 -4.114E-03 2.225E-06 5.563E+00 8.260E-03
2.514E-02
ETOT 3 -93.202075880794 -4.910E-04 7.069E-06 1.393E-01 6.344E-03
2.775E-02
ETOT 4 -93.202117795724 -4.191E-05 1.370E-06 3.254E-02 5.756E-04
2.820E-02
ETOT 5 -93.202136363750 -1.857E-05 3.230E-07 8.660E-04 5.423E-04
2.859E-02
ETOT 6 -93.202135472133 8.916E-07 2.469E-07 1.902E-04 5.322E-05
2.862E-02
ETOT 7 -93.202133787568 1.685E-06 8.578E-08 1.186E-05 4.480E-05
2.864E-02
ETOT 8 -93.202133296288 4.913E-07 7.263E-08 3.064E-06 3.865E-06
2.864E-02
ETOT 9 -93.202133268492 2.780E-08 2.623E-08 3.434E-07 2.525E-06
2.863E-02
At SCF step 9, forces are converged :
for the second time, max diff in force= 2.525E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.51810590E-05 sigma(3 2)= 5.83740142E-06
sigma(2 2)= 5.53760803E-05 sigma(3 1)= 1.03403174E-05
sigma(3 3)= 3.88227998E-05 sigma(2 1)= 1.09011730E-06
converged velocities for T=2.2167706E-03
Cartesian coordinates (bohr)
3.86931463612004E-02 2.37017591268087E+00 1.07171905805326E+01
-2.59618996535471E-02 6.35334242449402E+00 1.20847278258436E+01
7.27927177732416E+00 2.32594704373117E+00 1.07395975088354E+01
7.23901028530304E+00 6.35645956524287E+00 1.21564043109942E+01
3.66930604741751E+00 2.55050815055631E-01 9.34269672011679E+00
3.54422724275690E+00 7.09980985914104E+00 9.43036031038803E+00
1.07795624721151E+01 1.94032873063527E-01 9.37471262838550E+00
1.07924092983639E+01 7.09145396606898E+00 9.44100559000870E+00
3.56347419915301E+00 3.82410312351304E+00 6.50533413129209E+00
3.67259664226536E+00 1.07529802609312E+01 7.01720962136252E+00
1.08661363886721E+01 3.76517413071378E+00 6.51300966022299E+00
1.08887155441595E+01 1.07952850431172E+01 6.92492654252553E+00
-4.14318204074139E-02 3.65499460289841E+00 4.06955154496724E+00
6.11138184063403E-02 1.08849754488906E+01 4.33783488380972E+00
7.26468811652670E+00 3.60130425220684E+00 3.97885004058717E+00
7.27810582399963E+00 1.08837203680798E+01 4.35169702716800E+00
-3.59239656968548E-02 -3.64248172828376E-02 1.68441812245151E+00
3.65513970978834E-02 7.28123241290141E+00 1.63761927660763E+00
7.17983957695010E+00 -1.55639822139191E-02 1.60369759604524E+00
7.18546178552397E+00 7.23075235314356E+00 1.59589264702856E+00
-2.34493513375662E+00 1.09363499870513E-01 -2.19404076120875E-01
2.31629148547769E+00 -3.51496331893844E-01 -1.74784368428772E-01
-1.84602361100728E+00 7.65054704376681E+00 -4.00992256480225E-02
2.51336631662140E+00 7.32592618771271E+00 4.63348415759340E-02
4.93811182062699E+00 -4.84682978536541E-01 -4.52308600793463E-01
9.35571026412703E+00 -2.78842515916946E-01 2.17711019762285E-01
4.76797957045068E+00 7.44253336604995E+00 -3.11655563352431E-01
9.49547702086879E+00 7.65224896528026E+00 2.67530083703357E-02
Velocities (bohr/(atomic time unit))
1.91641134482738E-04 2.86896365480665E-04 1.25000583026729E-05
-1.30285786303250E-04 -2.47690511489744E-04 -1.55761299630128E-04
3.15379177410341E-04 7.18814276758677E-05 1.27060810345606E-04
1.13921483385812E-04 -2.33967233247850E-04 1.99698513523024E-04
3.05757021263418E-04 2.68456063070202E-04 1.22683341445607E-04
-3.14864762287038E-04 2.82981092539117E-04 -1.66169925368964E-04
-2.14122057342961E-04 -3.60577917659237E-05 2.82479911422829E-04
-1.55830594085976E-04 2.43371906376876E-04 -1.17798253216213E-04
-2.16855388742813E-04 2.71973170929385E-04 8.14340665393063E-06
3.23364436217752E-04 -1.73537433140237E-04 2.12870109620736E-04
2.07970998842029E-04 -2.17463155330579E-05 5.09529317019863E-05
3.24990456534663E-04 3.30916613214087E-05 -2.43561033188395E-04
-2.04458418314850E-04 2.55082577222814E-04 3.04719391316646E-04
3.06094458699263E-04 2.52013894651461E-04 1.18641353646267E-04
2.39969852601042E-04 -1.02813478313526E-05 -1.41368613284953E-04
3.07851566165327E-04 2.45545078067125E-04 1.84755393997206E-04
-1.78425267688340E-04 -2.02022410721841E-04 1.88752155544730E-04
2.06668382373567E-04 3.49469878316198E-04 -1.42368767997551E-05
-2.07494636271813E-04 -1.04842876360332E-04 -1.95940055351973E-04
-1.59773512208113E-04 1.04367119761567E-04 -2.44978699396599E-04
-4.99537481635882E-04 1.39859665052158E-03 -3.50003042454826E-04
3.34390518103622E-04 -8.13006250439992E-04 -1.10115113955644E-04
1.08397411218756E-03 1.32771563518246E-03 -1.55858838468166E-04
1.34208533985231E-03 -3.50412468409180E-04 8.88475982546676E-04
-9.00197008425198E-05 -1.45355747887534E-03 -1.42925826067796E-03
2.57817976598679E-04 -5.48613015819824E-04 1.24661175958917E-03
-7.78880313296680E-04 2.08574956191648E-04 -7.53141126409873E-04
4.89864833373653E-04 1.25328329479394E-03 6.33883763163366E-04
Cartesian forces (hart/bohr); max,rms= 2.86348E-02 8.93692E-03 (free atoms)
-1.93957416761706E-03 -1.42611227049472E-02 -5.63744886572722E-03
-4.39305230485462E-04 7.62983672618987E-03 -5.27664235264223E-03
-2.50151696408051E-03 -7.90535844105786E-03 -3.09323398423571E-03
-2.58026737693785E-03 5.71723527970144E-03 -8.40141411664741E-03
-1.59600436076216E-03 -1.86600338277172E-03 7.22319215095607E-04
3.52117953009821E-03 1.21581967193398E-03 9.95289718318275E-03
6.26693567895523E-03 -1.16333360273107E-03 3.73278387805018E-04
1.60739479223750E-04 3.45286050183808E-03 4.96407786443725E-03
5.30179883052953E-03 -6.78369381279025E-03 -1.07102115539755E-03
-4.20227442536592E-04 9.13783191688057E-03 -9.41158996403436E-04
-4.92426352885203E-03 -5.72655670647334E-03 3.45060933539675E-03
-7.46238111582704E-04 4.04893110372753E-03 4.33221233148932E-03
2.84151036213110E-03 1.14186386674895E-03 -7.56731289224255E-03
4.23902738582154E-04 -4.16496288457257E-03 9.14796548343750E-05
-5.02411786634010E-03 4.40201868793727E-03 1.96371711632005E-04
-4.23706219588101E-03 -4.36082320137522E-03 -3.20582507358901E-03
1.28952113672304E-03 -7.17962371418307E-03 -1.60825313479119E-02
2.44065397733571E-02 9.28223153273052E-03 1.57346161551621E-02
-2.86347604466550E-02 -1.45103252935844E-02 3.42270899979557E-03
-8.57332652638870E-03 1.68456734366551E-02 -6.81722281153647E-03
1.30895805237853E-02 -5.55009675216837E-04 8.81002952250143E-03
-1.38931879626918E-02 2.88084136802102E-03 9.42382441047519E-03
-2.02441356674536E-02 1.89817386807465E-03 -1.74117203838158E-02
-1.32520572558499E-02 -1.01348488205471E-04 5.06948874420284E-03
1.57642196418681E-02 3.82208930364307E-03 1.19577736421962E-02
1.56885340448775E-02 -7.56081458947412E-04 -1.28537272690893E-02
2.18847149982366E-02 -9.92511523037452E-04 1.05422996914789E-02
-1.63313163425311E-03 -1.14865237418817E-03 -6.84727600446674E-04
At the end of Moldyn step 1, ham= -9.31168254018402E+01 Ha.
At the end of Moldyn step 1, POT.En.= -9.32021332684924E+01 Ha.
KIN+POT.En.= -9.31168319978441E+01 Ha.
MOLDYN STEP NUMBER 2
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.169789156586 -9.317E+01 2.981E-05 3.339E+01 2.014E-02
4.878E-02
ETOT 2 -93.174669013005 -4.880E-03 3.076E-06 5.520E+00 7.019E-03
5.220E-02
ETOT 3 -93.175740880167 -1.072E-03 6.428E-06 1.402E-01 5.365E-03
5.533E-02
ETOT 4 -93.175763178259 -2.230E-05 2.136E-06 3.482E-02 6.502E-04
5.583E-02
ETOT 5 -93.175738417604 2.476E-05 7.584E-07 8.479E-04 5.999E-04
5.627E-02
ETOT 6 -93.175729027447 9.390E-06 5.434E-07 1.871E-04 4.989E-05
5.629E-02
ETOT 7 -93.175723009087 6.018E-06 2.363E-07 1.194E-05 4.291E-05
5.631E-02
ETOT 8 -93.175723339057 -3.300E-07 1.808E-07 3.088E-06 3.457E-06
5.631E-02
ETOT 9 -93.175723883994 -5.449E-07 7.991E-08 3.414E-07 2.473E-06
5.631E-02
At SCF step 9, forces are converged :
for the second time, max diff in force= 2.473E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.41882997E-05 sigma(3 2)= 7.77251060E-06
sigma(2 2)= 5.30284937E-05 sigma(3 1)= 1.86311869E-05
sigma(3 3)= 4.37949676E-05 sigma(2 1)= 3.09422210E-06
converged velocities for T=2.2167706E-03
Cartesian coordinates (bohr)
5.76678361881370E-02 2.39747277263281E+00 1.07178900191316E+01
-3.90333819217016E-02 6.32931852211379E+00 1.20686363659078E+01
7.31056539071732E+00 2.33236312959633E+00 1.07520014969710E+01
7.25015043833320E+00 6.33362120128830E+00 1.21755536594171E+01
3.69972587980154E+00 2.81714182846541E-01 9.35503559774650E+00
3.51308465364998E+00 7.12822670835809E+00 9.41471534246288E+00
1.07587623108547E+01 1.90313479843433E-01 9.40299707482048E+00
1.07768419371713E+01 7.11612837162278E+00 9.42971056883707E+00
3.54230644709546E+00 3.85063792825172E+00 6.50604387337642E+00
3.70489204543337E+00 1.07365189409345E+01 7.03840471640391E+00
1.08864525727730E+01 3.76244022943661E+00 6.51844194845480E+00
1.09211417103491E+01 1.07989896378981E+01 6.90099353380237E+00
-6.16001532929411E-02 3.68061437787656E+00 4.09928444156278E+00
9.17646636685547E-02 1.09097700777557E+01 4.34970795330422E+00
7.28819443398139E+00 3.60070602948120E+00 3.96473235740683E+00
7.30847717861860E+00 1.09078489870824E+01 4.36985947774392E+00
-5.36405546348044E-02 -5.73282382049525E-02 1.70172267812658E+00
5.96018385123547E-02 7.31708592647481E+00 1.63773227054686E+00
7.15629357163325E+00 -2.74653841886473E-02 1.58443786075573E+00
7.16864714198165E+00 7.24283425534730E+00 1.57072899020950E+00
-2.35926830473741E+00 2.47712821261364E-01 -2.30429713185943E-01
2.31192310921648E+00 -4.24957344956809E-01 -1.60150897224589E-01
-1.79271641415645E+00 7.78848409357785E+00 -1.03067493421504E-01
2.61151212671299E+00 7.29060914199192E+00 1.48978001480730E-01
4.97200890307229E+00 -6.19637703504160E-01 -5.62693827245994E-01
9.42418515166973E+00 -3.35761336295347E-01 3.07393444229262E-01
4.74964624970182E+00 7.46068994751476E+00 -3.58280995010698E-01
9.54001927535391E+00 7.77445147567962E+00 8.82780406095582E-02
Velocities (bohr/(atomic time unit))
1.86451976588631E-04 2.51965391792135E-04 -1.58628016029748E-06
-1.31737219318937E-04 -2.26215912449115E-04 -1.64786612160817E-04
3.08121949909634E-04 5.60451187709846E-05 1.20722152009279E-04
1.06870639461881E-04 -2.18715140153602E-04 1.81951958785441E-04
3.01321862015106E-04 2.63702885145453E-04 1.22983863307165E-04
-3.05371475945347E-04 2.81056102131874E-04 -1.40966203582775E-04
-1.95895625220495E-04 -3.94348953411833E-05 2.81602470402377E-04
-1.55519232685381E-04 2.48304871115459E-04 -1.07163200891859E-04
-2.01750936822044E-04 2.57625903863419E-04 4.82194938819049E-06
3.22506465600450E-04 -1.48804715220393E-04 2.09281993684628E-04
1.93336077835756E-04 -3.29546774400563E-05 6.10598484598837E-05
3.23091539757010E-04 4.26718462848949E-05 -2.31692479224762E-04
-1.95998636958195E-04 2.55732982149312E-04 2.82178684693983E-04
3.07866791008376E-04 2.40579751551772E-04 1.19410632536462E-04
2.25797506448026E-04 -6.57351303539075E-07 -1.41477920073764E-04
2.95340518008022E-04 2.34035664752582E-04 1.75798553526520E-04
-1.76139241001914E-04 -2.08795269959873E-04 1.43658160122808E-04
2.80834930955008E-04 3.60558830185891E-04 3.79334871685105E-05
-2.90689315918390E-04 -1.33510818521819E-04 -1.84578133164988E-04
-1.77732353696482E-04 1.40377197972835E-04 -2.62840466905005E-04
4.99141774258292E-04 1.30043798621324E-03 3.40303104554249E-04
-6.86511970095305E-04 -6.00040329275946E-04 5.91707764482241E-04
-6.90733292556806E-04 1.55818047383266E-03 -1.72044128589863E-03
2.82027698818871E-04 -3.55679134449207E-04 1.27566434300615E-03
1.04373135259347E-03 -1.15122021127298E-03 -5.27098406947159E-04
1.65944274882282E-03 -6.64438043108666E-04 2.01808920540148E-04
8.41238501587186E-04 1.42134050989667E-04 -2.90591944848657E-05
3.53469724960374E-04 1.14871560706678E-03 6.05581196434045E-04
Cartesian forces (hart/bohr); max,rms= 5.63124E-02 1.65410E-02 (free atoms)
-3.52693119569372E-03 -2.17128704976588E-02 -8.78473879697096E-03
-9.38662008442262E-04 1.45445577661618E-02 -3.82933697660508E-03
-5.18249302005607E-03 -8.35602152740480E-03 -3.49629606378976E-03
-4.72711694285348E-03 1.00795585923466E-02 -9.91934928306939E-03
-3.19280663811851E-03 -3.21753876463461E-03 -5.15620061677421E-04
6.45014950285872E-03 -3.41773597494963E-03 1.59698536513880E-02
1.25566437704378E-02 -2.26220914350844E-03 -1.50302130753379E-03
2.85813533783946E-04 1.39422233477166E-03 6.01354207037990E-03
1.03298861865922E-02 -8.11857754617426E-03 -2.33389477457138E-03
-7.23176486801722E-04 1.63090800609739E-02 -2.90473592395150E-03
-1.02197407608186E-02 -5.72300577743343E-03 6.84806042835087E-03
-1.46350726451490E-03 5.72550310965041E-03 8.01071768775390E-03
5.98174118598404E-03 -6.85943827186276E-04 -1.57446724366318E-02
1.13797637156794E-03 -7.74045854602724E-03 5.98131035529095E-04
-9.67290292080970E-03 5.45286513210531E-03 -1.92088603074314E-04
-8.81601868612899E-03 -7.61629487807084E-03 -6.10979074381278E-03
1.19589687601926E-03 4.16156962490018E-04 -3.02087717316226E-02
5.13044918808532E-02 1.77597771768304E-03 3.76532717020875E-02
-5.63123936558210E-02 -1.47341129810286E-02 8.36276472455948E-03
-9.66936971533390E-03 1.99109927714700E-02 -1.12561705218699E-02
2.35944165583205E-02 -3.09038459973167E-03 1.65467877779518E-02
-2.36019284333087E-02 4.96275714665917E-03 1.63487902148968E-02
-4.49511097280441E-02 6.52484236498102E-03 -4.00316584966197E-02
-2.57104533810499E-02 -8.17023904092804E-05 9.12101294634973E-03
2.58672405635220E-02 7.32190740108860E-03 2.12096525364826E-02
3.57683974252767E-02 -3.48058304446260E-03 -2.55458467712316E-02
3.76253891774473E-02 -1.45319843075792E-03 1.60665725618342E-02
-3.38943219486814E-03 -2.72778343094320E-03 -3.73164844531760E-04
At the end of Moldyn step 2, ham= -9.30909985924174E+01 Ha.
At the end of Moldyn step 2, POT.En.= -9.31757238839943E+01 Ha.
KIN+POT.En.= -9.30908598880103E+01 Ha.
MOLDYN STEP NUMBER 3
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.165623571254 -9.317E+01 1.617E-05 2.719E+01 1.113E-02
5.443E-02
ETOT 2 -93.167869743678 -2.246E-03 1.972E-06 3.803E+00 5.917E-03
5.265E-02
ETOT 3 -93.168318158234 -4.484E-04 2.346E-06 7.685E-02 4.304E-03
5.152E-02
ETOT 4 -93.168364652257 -4.649E-05 1.112E-06 1.827E-02 3.985E-04
5.149E-02
ETOT 5 -93.168366174199 -1.522E-06 2.985E-07 6.408E-04 3.060E-04
5.148E-02
ETOT 6 -93.168359181646 6.993E-06 2.610E-07 1.272E-04 3.561E-05
5.148E-02
ETOT 7 -93.168352519257 6.662E-06 1.058E-07 6.969E-06 3.057E-05
5.147E-02
ETOT 8 -93.168352521338 -2.081E-09 9.477E-08 1.730E-06 3.011E-06
5.147E-02
ETOT 9 -93.168352309928 2.114E-07 3.977E-08 1.907E-07 2.194E-06
5.146E-02
At SCF step 9, forces are converged :
for the second time, max diff in force= 2.194E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.87594667E-05 sigma(3 2)= 8.58785405E-06
sigma(2 2)= 5.03388370E-05 sigma(3 1)= 2.51366549E-05
sigma(3 3)= 4.98655838E-05 sigma(2 1)= 2.43171114E-06
converged velocities for T=2.2167706E-03
Cartesian coordinates (bohr)
7.59685850033054E-02 2.42054877905387E+00 1.07168734517476E+01
-5.22987759122458E-02 6.30811738843570E+00 1.20517837221498E+01
7.34087145059275E+00 2.33715157169682E+00 1.07637322552312E+01
7.26037584032042E+00 6.31273408195190E+00 1.21927801070550E+01
3.72954624859193E+00 3.07770238549181E-01 9.36728362734379E+00
3.48317744364555E+00 7.15599853400353E+00 9.40217837760084E+00
1.07403990612907E+01 1.86149057356433E-01 9.43101053307390E+00
1.07613179271610E+01 7.14109502194377E+00 9.41958154617381E+00
3.52314019570562E+00 3.87560763822927E+00 6.50629813436593E+00
3.73707206478499E+00 1.07232312546008E+01 7.05904923206131E+00
1.09047880953395E+01 3.75858583876128E+00 6.52521673185829E+00
1.09533079345773E+01 1.08038159893536E+01 6.87860663242753E+00
-8.06158253160372E-02 3.70612068511690E+00 4.12596464629159E+00
1.22662480362838E-01 1.09330721005409E+01 4.36170743151753E+00
7.30982950494820E+00 3.60117283467709E+00 3.95056580555030E+00
7.33715023617995E+00 1.09305087273193E+01 4.38684263578660E+00
-7.11376844815027E-02 -7.81671222803464E-02 1.71313823060520E+00
9.26958554667496E-02 7.35331525587988E+00 1.64520293111912E+00
7.12172503208079E+00 -4.22554360398409E-02 1.56679677577319E+00
7.14992957199562E+00 7.25881653205721E+00 1.54334563800223E+00
-2.24514681871437E+00 3.69346779478769E-01 -1.51370753408954E-01
2.17904416160074E+00 -4.71456264129166E-01 -5.64902807362748E-02
-1.98411486075341E+00 7.96205814549045E+00 -3.84049473659333E-01
2.56974923288241E+00 7.25481889244552E+00 3.01365379817738E-01
5.14677436582637E+00 -7.14834673004949E-01 -5.57685999767673E-01
9.68746569786161E+00 -4.11676825107571E-01 2.58056615301991E-01
4.93615978888019E+00 7.47094877463694E+00 -3.17465071199052E-01
9.56614261147109E+00 7.88189993982004E+00 1.47820669563830E-01
Velocities (bohr/(atomic time unit))
1.78123191318361E-04 2.01945228841175E-04 -2.15523802000858E-05
-1.33930255638726E-04 -1.90532735565824E-04 -1.70380262033498E-04
2.94797699211589E-04 3.95310257487181E-05 1.13545408650612E-04
9.58075862846400E-05 -1.94610712307112E-04 1.61276826687329E-04
2.93093463061345E-04 2.55624646201535E-04 1.20630810186202E-04
-2.90051299344129E-04 2.69170590332419E-04 -1.04223395008910E-04
-1.65079435943647E-04 -4.51640292988427E-05 2.76069254156486E-04
-1.54602047808493E-04 2.48544136502493E-04 -9.44681395693156E-05
-1.76839271645104E-04 2.40404549891861E-04 -6.27170793363357E-07
3.20434149326598E-04 -1.09863639001329E-04 2.01162270949209E-04
1.67672981491748E-04 -4.39684063729739E-05 7.76256294703719E-05
3.18953580865129E-04 5.52299286796155E-05 -2.12335968336214E-04
-1.81007362612319E-04 2.52117117547295E-04 2.43635732043937E-04
3.10053182020664E-04 2.21989899618572E-04 1.21440117746160E-04
2.02852282999286E-04 1.09058464995724E-05 -1.42153170497777E-04
2.73588123905671E-04 2.16076259690320E-04 1.61235588161408E-04
-1.71777106874977E-04 -1.99349451560200E-04 8.21426587455555E-05
3.71552325037598E-04 3.60907879242827E-04 1.08753061065836E-04
-3.95312955388848E-04 -1.63579540920325E-04 -1.74014024210791E-04
-1.90419576960236E-04 1.80743292097284E-04 -2.82377788121521E-04
1.83631885847672E-03 1.05681030366660E-03 1.27856337803886E-03
-1.97908389443851E-03 -2.97764420213846E-04 1.50309889230808E-03
-2.88898277667540E-03 1.89440759776554E-03 -3.74254567446359E-03
-1.21694396365586E-03 -3.51981951137720E-04 1.76933880786558E-03
2.46559548595193E-03 -6.86674368149114E-04 7.01336721798054E-04
3.43391924141295E-03 -8.52366611914315E-04 -1.05814086787054E-03
2.96815791674082E-03 7.29202675080123E-05 8.09033733770580E-04
1.03208488646473E-04 9.54302226248007E-04 5.94449593309189E-04
Cartesian forces (hart/bohr); max,rms= 5.14638E-02 1.67452E-02 (free atoms)
-4.70904959260372E-03 -2.91732860566418E-02 -1.16945930859977E-02
-1.52653162671066E-03 2.16801797891554E-02 -2.17764685120854E-03
-7.97715270058962E-03 -8.48849378003779E-03 -3.66598724589875E-03
-6.44358675099188E-03 1.42826076181254E-02 -1.09861151140628E-02
-4.75181494059395E-03 -4.63478380077971E-03 -1.69589826041931E-03
8.76097886365567E-03 -8.31076775791345E-03 2.14814390803255E-02
1.87263639475552E-02 -3.67812629762928E-03 -3.70983170997272E-03
3.99751060936335E-04 -7.41576893494874E-04 6.83042828899371E-03
1.48879864177189E-02 -9.12066112379656E-03 -3.24667706603442E-03
-8.73175261279850E-04 2.33838442389563E-02 -5.07939059834440E-03
-1.57825825069495E-02 -5.62644875654589E-03 1.02415362099906E-02
-2.25035599087194E-03 7.22373925662726E-03 1.14608193113222E-02
9.07146276459107E-03 -2.60295177980735E-03 -2.33211910696961E-02
1.60928350417569E-03 -1.09302357171858E-02 1.67911106171597E-03
-1.34887961623426E-02 6.40498159586103E-03 -7.32478337688546E-04
-1.30082826242917E-02 -1.04185623078375E-02 -8.53728174976275E-03
2.98890083182620E-03 8.92877823339261E-03 -3.26443565394994E-02
4.21936017927515E-02 -8.26625927481856E-04 3.50397195845901E-02
-5.14637584075620E-02 -1.63225923139004E-02 2.16878123507884E-03
-3.63383775136832E-03 2.17177000152108E-02 -9.21191646929079E-03
2.56512470827721E-02 -5.80005469432236E-03 1.80069513797691E-02
-2.40130220316395E-02 6.12752232475853E-03 1.72307986431197E-02
-3.59985543761694E-02 5.94208779679610E-03 -3.44954017393715E-02
-2.94442570947245E-02 1.96845090654201E-04 9.12431123603536E-03
2.65274796664302E-02 9.70845270353327E-03 2.39732358181759E-02
2.96408534415772E-02 -3.47544656360969E-03 -2.08161209271181E-02
4.07077519158122E-02 -1.08592509901307E-03 1.47786549188649E-02
-5.80090347111295E-03 -4.36019979307346E-03 -9.00003616162513E-07
At the end of Moldyn step 3, ham= -9.30352118985307E+01 Ha.
At the end of Moldyn step 3, POT.En.= -9.31683523099275E+01 Ha.
KIN+POT.En.= -9.30349710681738E+01 Ha.
MOLDYN STEP NUMBER 4
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.168317059075 -9.317E+01 5.101E-05 6.925E+01 3.955E-02
3.864E-02
ETOT 2 -93.179220697160 -1.090E-02 5.107E-06 1.181E+01 1.142E-02
3.512E-02
ETOT 3 -93.181842867424 -2.622E-03 1.849E-05 1.820E-01 8.794E-03
3.577E-02
ETOT 4 -93.181849193111 -6.326E-06 1.115E-06 4.572E-02 1.104E-03
3.590E-02
ETOT 5 -93.181820037075 2.916E-05 2.437E-07 1.467E-03 1.227E-03
3.601E-02
ETOT 6 -93.181812816018 7.221E-06 1.299E-07 3.355E-04 1.241E-04
3.601E-02
ETOT 7 -93.181808149006 4.667E-06 6.065E-08 2.833E-05 8.251E-05
3.601E-02
ETOT 8 -93.181808535188 -3.862E-07 3.953E-08 7.605E-06 4.977E-06
3.601E-02
ETOT 9 -93.181808825991 -2.908E-07 1.952E-08 9.224E-07 5.293E-06
3.601E-02
ETOT 10 -93.181808939301 -1.133E-07 1.349E-08 2.601E-07 2.665E-06
3.601E-02
ETOT 11 -93.181808854252 8.505E-08 6.603E-09 2.702E-08 2.675E-06
3.601E-02
At SCF step 11, forces are converged :
for the second time, max diff in force= 2.675E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.92171380E-06 sigma(3 2)= 5.65430643E-06
sigma(2 2)= 4.82229716E-05 sigma(3 1)= 2.97988138E-05
sigma(3 3)= 5.61978723E-05 sigma(2 1)= -3.87704026E-06
converged velocities for T=2.2167706E-03
Cartesian coordinates (bohr)
9.32924744518092E-02 2.43786181840104E+00 1.07135795430916E+01
-6.58194330494467E-02 6.29121197500062E+00 1.20345603135011E+01
7.36952493055964E+00 2.34026933474608E+00 1.07747105787012E+01
7.26931195559013E+00 6.29469905882688E+00 1.22078090247546E+01
3.75834457241381E+00 3.32839112086848E-01 9.37916175978374E+00
3.45507439378115E+00 7.18206082642457E+00 9.39387066346110E+00
1.07257464236660E+01 1.81280673983665E-01 9.45821092565178E+00
1.07459215276096E+01 7.16583719892328E+00 9.41081694092321E+00
3.50693859276644E+00 3.89871883823009E+00 6.50591843921775E+00
3.76897887529869E+00 1.07145462131342E+01 7.07863717059375E+00
1.09199871690714E+01 3.75364654816202E+00 6.53396707434887E+00
1.09849324265221E+01 1.08100356236340E+01 6.85852634013513E+00
-9.78016258154049E-02 3.73103780138602E+00 4.14801158797156E+00
1.53775300072687E-01 1.09541680576794E+01 4.37399597685345E+00
7.32876489058125E+00 3.60288719878111E+00 3.93630172330728E+00
7.36319480339973E+00 1.09510642390204E+01 4.40210659537620E+00
-8.79959760097998E-02 -9.71981285169925E-02 1.71815120987569E+00
1.33912303519874E-01 7.38926750232337E+00 1.65948288276003E+00
7.07723098055548E+00 -6.01812923727122E-02 1.54963505591357E+00
7.13056322658961E+00 7.27898291376675E+00 1.51425343258519E+00
-1.99200453304207E+00 4.59074881994684E-01 2.52829624218282E-02
1.91610633032877E+00 -4.84510228999578E-01 1.40468881237027E-01
-2.37051296949153E+00 8.16736561313096E+00 -8.51576628314222E-01
2.36812333398181E+00 7.22021275176437E+00 5.02845763053845E-01
5.46512800026268E+00 -7.56972577133983E-01 -4.22426482886383E-01
1.01109689999523E+01 -5.06234658678210E-01 9.57652706551531E-02
5.34327783304998E+00 7.47527400101636E+00 -1.96474248256582E-01
9.56066097308320E+00 7.96531192092922E+00 2.07167959271396E-01
Velocities (bohr/(atomic time unit))
1.66532532286775E-04 1.36907398230881E-04 -4.63692470405961E-05
-1.36329797048109E-04 -1.40212488568671E-04 -1.71422569884270E-04
2.73853808122229E-04 2.30178682838915E-05 1.05341275679322E-04
8.11528407004906E-05 -1.61345229744335E-04 1.37789131849357E-04
2.79732617926596E-04 2.42783476017596E-04 1.15141205989762E-04
-2.68765756096591E-04 2.45880032677341E-04 -5.69786034887024E-05
-1.21390207350579E-04 -5.34118614092195E-05 2.63833943382772E-04
-1.52236227269269E-04 2.42745292474975E-04 -7.97332221834750E-05
-1.42501363204826E-04 2.20034140048899E-04 -7.38785416716084E-06
3.15865354943110E-04 -5.72155767563189E-05 1.87412238650495E-04
1.30034218304831E-04 -5.45536499098755E-05 9.97196930204019E-05
3.10574100013778E-04 6.99604988858834E-05 -1.85105953845046E-04
-1.59106981942289E-04 2.42484430314253E-04 1.90265254793132E-04
3.09979036116871E-04 1.96711494869634E-04 1.24990554157970E-04
1.72279487458192E-04 2.41715467818931E-05 -1.43288177053523E-04
2.42933613958033E-04 1.91859786249559E-04 1.40931899880627E-04
-1.59519927073467E-04 -1.72727703936944E-04 3.58622497376995E-05
3.92445113571936E-04 3.66209779651796E-04 1.38366042898467E-04
-4.39036731951960E-04 -1.98062452124530E-04 -1.83885969754435E-04
-1.82545619583606E-04 2.20469638698462E-04 -2.84430825983877E-04
2.89270389970932E-03 7.25297749158158E-04 1.98027939104975E-03
-2.85367933472227E-03 1.20530547489210E-05 2.17267285383927E-03
-3.38893848590821E-03 1.84537854060818E-03 -4.29093785570613E-03
-2.36079273861984E-03 -3.26688244949260E-04 2.01601945244169E-03
3.56879537153818E-03 -1.69389893310313E-04 1.79111777400637E-03
3.68590239906872E-03 -8.80107644491684E-04 -1.49555926638474E-03
4.65493358182183E-03 4.43890325342816E-05 1.31820824028541E-03
-2.65618493133730E-04 6.78144104746944E-04 5.76473284196828E-04
Cartesian forces (hart/bohr); max,rms= 3.60111E-02 1.30040E-02 (free atoms)
-5.55458936310077E-03 -3.60111418753385E-02 -1.41169999690483E-02
-2.22439768030882E-03 2.84270777809639E-02 -5.19881351440184E-04
-1.08265207516723E-02 -8.17368123132342E-03 -3.71817960725726E-03
-7.76528556038469E-03 1.81884690669989E-02 -1.17134422334229E-02
-6.24378452437375E-03 -6.18131920200089E-03 -2.81992308287108E-03
1.04404031535584E-02 -1.31582068998607E-02 2.62742030728984E-02
2.47812322982594E-02 -5.26208060399558E-03 -6.28649920735976E-03
5.69490155314026E-04 -2.87555815875042E-03 7.47391831353403E-03
1.88588233462181E-02 -9.60912130395064E-03 -3.73506661013231E-03
-7.90366834413110E-04 2.98932759480912E-02 -7.19298418017099E-03
-2.14573630982071E-02 -5.71415113815706E-03 1.32944585612484E-02
-3.35920398725447E-03 8.50128216577710E-03 1.46140238135026E-02
1.18024411274326E-02 -4.93598365597214E-03 -2.94277862512718E-02
1.26598980928018E-03 -1.30390000146905E-02 3.14041968380275E-03
-1.61254646577997E-02 7.38658988863372E-03 -1.79196930324338E-03
-1.60168707270511E-02 -1.25112562532080E-02 -1.08773632495449E-02
8.02288028405724E-03 1.66420808110882E-02 -1.43264352338566E-02
-1.70988500460136E-02 9.73313165838600E-03 -3.44925361825675E-03
2.58544961387488E-03 -2.08146994329315E-02 -1.40114541563251E-02
9.94546465518308E-03 2.09932486347703E-02 4.40525972146961E-03
1.40941451242656E-02 -6.11479582655219E-03 8.41446496665264E-03
-9.04947060291200E-03 5.24329753899721E-03 8.07711189608897E-03
1.64981080448727E-02 -7.11038395248678E-03 1.29097183426219E-02
-1.33283027170731E-02 6.19522231752033E-04 6.14804967632957E-04
1.51664699698561E-02 9.21200298945747E-03 1.66210289517634E-02
-1.91366566493896E-02 2.15697130688537E-03 4.25696805822339E-03
2.27677436627196E-02 5.43264246181211E-05 4.35251885010590E-03
-7.82151404493784E-03 -5.53989689720115E-03 -4.61661145343648E-04
At the end of Moldyn step 4, ham= -9.30048615809278E+01 Ha.
At the end of Moldyn step 4, POT.En.= -9.31818088542517E+01 Ha.
KIN+POT.En.= -9.30071005000111E+01 Ha.
MOLDYN STEP NUMBER 5
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -93.066009357074 -9.307E+01 2.578E-04 1.954E+02 6.856E-02
6.513E-02
ETOT 2 -93.100051275173 -3.404E-02 2.339E-05 3.514E+01 2.244E-02
7.733E-02
ETOT 3 -93.108407890005 -8.357E-03 5.358E-05 5.194E-01 1.864E-02
8.961E-02
ETOT 4 -93.108481839528 -7.395E-05 6.650E-06 1.499E-01 1.923E-03
9.154E-02
ETOT 5 -93.108426437431 5.540E-05 1.733E-06 7.279E-03 2.321E-03
9.386E-02
ETOT 6 -93.108400336904 2.610E-05 1.175E-06 1.605E-03 1.375E-04
9.400E-02
ETOT 7 -93.108372965373 2.737E-05 5.119E-07 3.064E-05 1.537E-04
9.415E-02
ETOT 8 -93.108373622547 -6.572E-07 3.640E-07 7.790E-06 1.790E-05
9.417E-02
ETOT 9 -93.108373210260 4.123E-07 1.736E-07 2.893E-07 1.616E-05
9.418E-02
ETOT 10 -93.108373203475 6.785E-09 1.272E-07 7.023E-08 1.699E-06
9.418E-02
ETOT 11 -93.108372668817 5.347E-07 6.129E-08 1.066E-08 1.066E-06
9.419E-02
At SCF step 11, forces are converged :
for the second time, max diff in force= 1.066E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.86198683E-05 sigma(3 2)= 1.27639352E-06
sigma(2 2)= 4.51567913E-05 sigma(3 1)= 1.56264602E-05
sigma(3 3)= 1.32968432E-05 sigma(2 1)= -4.16311147E-06
converged velocities for T=2.2167706E-03
Cartesian coordinates (bohr)
1.09275091460660E-01 2.44793025870005E+00 1.07075996023395E+01
-7.95647353218676E-02 6.28007489072197E+00 1.20174992081730E+01
7.39564221221720E+00 2.34175514535360E+00 1.07848005103671E+01
7.27660640846051E+00 6.28046503600303E+00 1.22203379334248E+01
3.78549277217725E+00 3.56326933752700E-01 9.39031186854174E+00
3.42942429242624E+00 7.20517454053899E+00 9.39078265690309E+00
1.07161210198206E+01 1.75466685074589E-01 9.48377732175045E+00
1.07308706817071E+01 7.18964408043876E+00 9.40363490173712E+00
3.49463992306466E+00 3.91961446623905E+00 6.50482056353249E+00
3.80024513577361E+00 1.07117881392495E+01 7.09653167979141E+00
1.09307949390005E+01 3.74767510877931E+00 6.54516067046237E+00
1.10154227545801E+01 1.08178080891307E+01 6.84158544165852E+00
-1.12437221704495E-01 3.75461757117975E+00 4.16401769725022E+00
1.84658287586212E-01 1.09724143995149E+01 4.38670554234913E+00
7.34428540243984E+00 3.60600714403346E+00 3.92190817013960E+00
7.38573695897156E+00 1.09688806845692E+01 4.41502901576273E+00
-1.03041669896196E-01 -1.12712663067735E-01 1.72031068055274E+00
1.71184878181137E-01 7.42655721181024E+00 1.67287613969881E+00
7.03391768569039E+00 -8.18679264647469E-02 1.53001958182231E+00
7.11342044807890E+00 7.30291045979690E+00 1.48645947280546E+00
-1.66660603877251E+00 5.14406329310401E-01 2.44685124800996E-01
1.60830829465629E+00 -4.69045653179382E-01 3.78044290031579E-01
-2.66190255793505E+00 8.33113385361208E+00 -1.24223704480056E+00
2.09759068515844E+00 7.18948124345567E+00 7.04569270306075E-01
5.86053344013400E+00 -7.48712651667012E-01 -1.99462444966399E-01
1.04246461776754E+01 -5.87698354005908E-01 -4.10552379749561E-02
5.86714650524455E+00 7.47982658114380E+00 -5.38234231419696E-02
9.51301891284435E+00 8.01752876076942E+00 2.63115326403196E-01
Velocities (bohr/(atomic time unit))
1.51907999986836E-04 5.92116081470360E-05 -7.40140905537092E-05
-1.38654941376877E-04 -7.71686154051029E-05 -1.67464077088547E-04
2.44897650464806E-04 7.20989079819675E-06 9.64083116509764E-05
6.36299416938568E-05 -1.19633427952196E-04 1.12301932971832E-04
2.61017465254509E-04 2.24682257223128E-04 1.06239685076145E-04
-2.42176353894909E-04 2.11265139611477E-04 -1.80646503030216E-06
-6.56042602013735E-05 -6.40429367738502E-05 2.43945484604296E-04
-1.47905103005543E-04 2.30391233251948E-04 -6.35682285272880E-05
-1.00253579743220E-04 1.97348514212437E-04 -1.43519339039141E-05
3.08277538178905E-04 6.82636464355486E-06 1.68276461803405E-04
8.10187988561332E-05 -6.41248076419277E-05 1.26009455345213E-04
2.96573066069765E-04 8.55829526769171E-05 -1.50453877215365E-04
-1.30728756469891E-04 2.26239073493259E-04 1.25049727212140E-04
3.05483179513255E-04 1.66523036517403E-04 1.29672442016383E-04
1.36413000583614E-04 3.82681969882802E-05 -1.46478487738229E-04
2.05996327211841E-04 1.62945439521949E-04 1.14071365622955E-04
-1.40500430219224E-04 -1.33795433129406E-04 7.91867430082288E-05
2.77342552723233E-04 3.85323741751898E-04 1.38633941842684E-04
-3.61103707585075E-04 -2.24472795987802E-04 -1.78996743327641E-04
-1.02486586530937E-04 2.47555778970012E-04 -2.03948783661186E-04
2.42430574457416E-03 6.79105960098905E-04 1.40878748109955E-03
-1.79960686919056E-03 6.19436463782201E-05 1.52943132887158E-03
-1.79985129232645E-03 1.26834713305626E-03 -2.90110902963230E-03
-1.16807147372366E-03 -3.71233287640418E-04 1.09615794488244E-03
3.20154468899119E-03 -8.16577199459846E-06 1.53091784505258E-03
1.64027026044476E-03 -6.73508872551257E-04 -8.36404748159636E-04
3.65921049898966E-03 2.22909197601101E-04 -1.26578675126210E-04
-5.42264504765038E-04 3.86134365597965E-04 4.70913518999704E-04
Cartesian forces (hart/bohr); max,rms= 9.41859E-02 2.77642E-02 (free atoms)
-6.20145300933680E-03 -4.17224092078473E-02 -1.54836818725469E-02
-2.97061461174782E-03 3.40524872853479E-02 1.12085473212372E-03
-1.35915791684890E-02 -7.74079873704594E-03 -3.38870438077383E-03
-8.73906068222573E-03 2.17490458508365E-02 -1.18887627374727E-02
-7.43958826951627E-03 -7.62054389619837E-03 -4.05417091474501E-03
1.16285364682007E-02 -1.76965453834193E-02 2.97467994843077E-02
3.05601281111341E-02 -6.84798588023011E-03 -8.93777485882511E-03
8.09661345798291E-04 -4.97025000052432E-03 7.65198264101341E-03
2.20191831124562E-02 -9.40914228722088E-03 -3.63400998389836E-03
-6.21563559804074E-04 3.53162882723194E-02 -8.81234285106403E-03
-2.66898725363269E-02 -5.32065365136405E-03 1.59915839036054E-02
-4.80801238092521E-03 9.12033171925608E-03 1.75208033578743E-02
1.43607689334331E-02 -6.94841859172798E-03 -3.42801499891250E-02
4.06595124119640E-04 -1.42322753214459E-02 4.26567207942736E-03
-1.75301063549995E-02 7.71814579188041E-03 -4.44192405737758E-03
-1.73051953174714E-02 -1.35385376939261E-02 -1.40840782924621E-02
8.43172782891720E-03 2.01819676068846E-02 5.99641681853201E-02
-9.41858941665866E-02 1.75593566873579E-02 6.55356323643995E-03
6.92218847024420E-02 -1.06053374075102E-02 1.53225064945601E-02
6.93052193015634E-02 1.15849893460006E-02 7.32024851069538E-02
-2.93966421734212E-02 4.92832473269768E-03 -2.82207458084452E-02
4.61662529392494E-02 -3.37865093452738E-03 -3.04112523651428E-02
4.01275087954800E-02 -1.30008554627974E-02 3.56426658097187E-02
5.59638465650363E-02 -2.51600216690123E-03 -3.33533933517109E-02
-2.62108478754658E-02 -3.33904205180534E-03 -2.49866813887419E-02
-5.42536138964154E-02 4.88275447182270E-03 1.91655234780106E-02
-5.63934793482485E-02 6.61873778525099E-03 -5.71286692160936E-02
-2.66378987685014E-03 -4.82498087516292E-03 -3.04226644092991E-03
At the end of Moldyn step 5, ham= -9.29972399213148E+01 Ha.
At the end of Moldyn step 5, POT.En.= -9.31083726688168E+01 Ha.
KIN+POT.En.= -9.30056837710143E+01 Ha.
MOLDYN STEP NUMBER 6
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -92.710178858144 -9.271E+01 8.329E-05 3.982E+02 2.423E-01
3.155E-01
ETOT 2 -92.750980825781 -4.080E-02 2.761E-06 6.131E+01 3.356E-02
3.285E-01
ETOT 3 -92.759901610625 -8.921E-03 1.225E-04 1.868E+00 2.885E-02
3.402E-01
ETOT 4 -92.760531076741 -6.295E-04 5.763E-06 3.690E-01 2.410E-03
3.410E-01
ETOT 5 -92.760851560896 -3.205E-04 1.254E-06 2.706E-02 1.929E-03
3.417E-01
ETOT 6 -92.760825359956 2.620E-05 6.354E-07 5.729E-03 1.424E-04
3.417E-01
ETOT 7 -92.760793644777 3.172E-05 2.134E-07 1.020E-04 1.534E-04
3.418E-01
ETOT 8 -92.760793632571 1.221E-08 1.312E-07 2.953E-05 3.009E-05
3.418E-01
ETOT 9 -92.760793075498 5.571E-07 4.777E-08 1.341E-06 2.776E-05
3.418E-01
ETOT 10 -92.760793344718 -2.692E-07 3.074E-08 2.734E-07 3.004E-06
3.418E-01
ETOT 11 -92.760793008092 3.366E-07 1.123E-08 5.894E-08 1.764E-06
3.418E-01
At SCF step 11, forces are converged :
for the second time, max diff in force= 1.764E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.11069008E-04 sigma(3 2)= -6.27823831E-06
sigma(2 2)= 3.12969741E-05 sigma(3 1)= -3.43459339E-05
sigma(3 3)= -1.47631499E-04 sigma(2 1)= 1.36955634E-05
converged velocities for T=2.2167706E-03
Cartesian coordinates (bohr)
1.23674074449177E-01 2.44970414003045E+00 1.06987767249808E+01
-9.35504213248222E-02 6.27577825191960E+00 1.20010674980834E+01
7.41850446065260E+00 2.34171131290572E+00 1.07939922410313E+01
7.28203794392890E+00 6.27077237323644E+00 1.22302694113489E+01
3.81054806546471E+00 3.77775563531474E-01 9.40040969679896E+00
3.40663912300217E+00 7.22431385434686E+00 9.39350937045504E+00
1.07126255716257E+01 1.68472086628895E-01 9.50700002257263E+00
1.07163405070085E+01 7.21191544557367E+00 9.39810329521775E+00
3.48688787681780E+00 3.93818854107258E+00 6.50304805243697E+00
3.83063438293447E+00 1.07159114860629E+01 7.11229246295443E+00
1.09361909288426E+01 3.74082158663363E+00 6.55916896541792E+00
1.10442470397360E+01 1.08271522141694E+01 6.82843556469205E+00
-1.23947377109383E-01 3.77628561608467E+00 4.17302153341399E+00
2.14871935975339E-01 1.09874726649828E+01 4.39993046525672E+00
7.35604749069797E+00 3.61054083817877E+00 3.90700602575963E+00
7.40439406884210E+00 1.09836533269248E+01 4.42492086850079E+00
-1.16096062053645E-01 -1.23957215142874E-01 1.73398855847734E+00
1.89380814064521E-01 7.46633225067375E+00 1.68720967112857E+00
7.00501023903847E+00 -1.05075851570273E-01 1.51383570724804E+00
7.11006590928342E+00 7.32849406956075E+00 1.47346367585296E+00
-1.50714338412724E+00 5.94896074014465E-01 3.07040458641738E-01
1.55618495649066E+00 -4.72121499723934E-01 4.46355147011343E-01
-2.73048322795682E+00 8.42103503974221E+00 -1.43179843424068E+00
2.13450903923708E+00 7.14596609423629E+00 7.22077352030334E-01
6.10543693806091E+00 -7.58605731532902E-01 -1.16242913875867E-01
1.04390230520413E+01 -6.40936433188461E-01 -7.15156789767740E-02
6.07511993284791E+00 7.51985584053658E+00 -2.21789983281824E-01
9.45220807213020E+00 8.04253879404881E+00 3.01350663071337E-01
Velocities (bohr/(atomic time unit))
1.34481125647388E-04 -2.61383556299322E-05 -1.01556881760874E-04
-1.40403698636690E-04 -5.94418729725814E-06 -1.58473571487216E-04
2.08800899679453E-04 -7.46129871060894E-06 8.73828165177622E-05
4.39733671863946E-05 -7.11968491710903E-05 8.60943079735236E-05
2.37265077953913E-04 2.01573739049228E-04 9.39703912650753E-05
-2.10758833380350E-04 1.66952441391350E-04 5.70738641153824E-05
-5.20778706530753E-07 -7.64564415215581E-05 2.16707775018188E-04
-1.41266169055242E-04 2.11424672197853E-04 -4.70388469500848E-05
-5.26916863954980E-05 1.73318074974289E-04 -2.07169548340821E-05
2.96983614374742E-04 7.76613320383611E-05 1.44786769904465E-04
2.38677712606180E-05 -7.12952783209618E-05 1.54385841116588E-04
2.76284179496930E-04 1.00065530677437E-04 -1.09524684466456E-04
-9.68834527741523E-05 2.04926122866213E-04 5.24152961596606E-05
2.95326500087578E-04 1.32913811777414E-04 1.34501568329470E-04
9.73013020409956E-05 5.13617510960738E-05 -1.53360513785625E-04
1.65533445252819E-04 1.31169701654988E-04 8.02943273003100E-05
-1.42805992417229E-04 -1.03647795632858E-04 3.85691416880331E-04
-6.25573511823114E-05 4.23004806357864E-04 2.23923557205472E-04
-1.11015817077630E-04 -1.78734948420090E-04 7.77429202981333E-06
2.17723086894943E-04 2.29024311345694E-04 1.99498464248577E-04
-2.23041607768448E-03 2.16993964867112E-03 -2.82812860215893E-03
4.50057169105550E-03 -8.84363625678198E-04 -2.92552544441022E-03
3.12907623357482E-04 5.67333396453043E-04 -8.97899303043383E-04
6.33772400272573E-03 -1.03721355568513E-03 -2.92091985373625E-03
-1.20197737046782E-03 -1.75315368494474E-03 -4.03650011055593E-03
-1.42812320661327E-03 -4.30506796221893E-04 2.65242512301562E-04
-5.21425262085101E-03 1.33396463283185E-03 -1.01139927185121E-02
-2.59583518339821E-04 1.97452696442083E-04 2.09488765586056E-04
Cartesian forces (hart/bohr); max,rms= 3.41777E-01 9.79596E-02 (free atoms)
-6.74677536424351E-03 -4.55084112205532E-02 -1.59047227789681E-02
-3.68110262518249E-03 3.77761762365073E-02 2.46052340824683E-03
-1.56543620746478E-02 -7.35693167832624E-03 -2.70050086164940E-03
-9.61199136314545E-03 2.47629060758646E-02 -1.16230218167513E-02
-8.33149056860245E-03 -8.74063060513479E-03 -5.08666027952981E-03
1.28168022196529E-02 -2.13143227365691E-02 3.17888959309322E-02
3.52462862971971E-02 -8.36591027775656E-03 -1.10732652434694E-02
9.91819900963218E-04 -6.85920480465202E-03 7.42965685434228E-03
2.42517083926770E-02 -8.86714366479593E-03 -3.52399084134687E-03
-4.72269903475115E-04 3.90261656671292E-02 -9.90931852428001E-03
-3.02817920677641E-02 -4.41101270692385E-03 1.80772255907919E-02
-6.10309912011389E-03 9.00728811242021E-03 2.00652932722466E-02
1.65004257477260E-02 -7.48015258852482E-03 -3.73583692904201E-02
-4.07867635472143E-04 -1.51370658110721E-02 5.29621948377176E-03
-1.86429144721724E-02 7.31078382046308E-03 -7.85213001047765E-03
-1.78613730192653E-02 -1.40370981245011E-02 -1.72850208248542E-02
-1.57301383127813E-02 6.70420441152705E-03 2.63444208152879E-01
-2.51759791906169E-01 3.52622753707509E-02 8.74949203075651E-02
1.79852545091620E-01 5.06478022498757E-02 1.73845495633243E-01
2.62122493965803E-01 -2.23623053522773E-02 3.41776723811593E-01
-1.42339194167022E-01 5.18927097372177E-02 -1.29096070924420E-01
1.88128038660385E-01 -3.20731796570803E-02 -1.34941329988961E-01
3.69496358844290E-02 -1.17356529323699E-02 3.59469208425979E-02
2.24383629160729E-01 -2.29516071784045E-02 -1.16099792956758E-01
-1.35123576261136E-01 -6.21867925865519E-02 -1.82131446174164E-01
-5.89020493587189E-02 3.40013175152643E-03 2.11519136486537E-02
-2.72193831494016E-01 3.53741069598071E-02 -3.18007188113901E-01
1.26002343927472E-02 -1.77712846759556E-03 -6.18516830691105E-03
At the end of Moldyn step 6, ham= -9.24685621309610E+01 Ha.
At the end of Moldyn step 6, POT.En.= -9.27607930080923E+01 Ha.
KIN+POT.En.= -9.24881715045926E+01 Ha.
MOLDYN STEP NUMBER 7
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -92.610845016104 -9.261E+01 5.271E-06 8.173E+01 1.691E-01
3.827E-01
ETOT 2 -92.621496861990 -1.065E-02 5.753E-07 1.205E+01 1.344E-02
3.760E-01
ETOT 3 -92.623492191103 -1.995E-03 1.634E-05 3.333E-01 9.952E-03
3.713E-01
ETOT 4 -92.623623389548 -1.312E-04 6.960E-07 6.546E-02 1.134E-03
3.707E-01
ETOT 5 -92.623743078566 -1.197E-04 1.402E-07 6.778E-03 8.275E-04
3.703E-01
ETOT 6 -92.623775149718 -3.207E-05 5.035E-08 1.960E-03 6.879E-05
3.703E-01
ETOT 7 -92.623802740669 -2.759E-05 1.699E-08 7.400E-05 7.319E-05
3.703E-01
ETOT 8 -92.623806035252 -3.295E-06 7.409E-09 1.626E-05 1.195E-05
3.703E-01
ETOT 9 -92.623808366479 -2.331E-06 3.542E-09 9.807E-07 1.106E-05
3.703E-01
ETOT 10 -92.623808200832 1.656E-07 1.240E-09 2.905E-07 1.334E-06
3.703E-01
ETOT 11 -92.623807910242 2.906E-07 8.085E-10 3.139E-08 1.380E-06
3.703E-01
At SCF step 11, forces are converged :
for the second time, max diff in force= 1.380E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.15964189E-04 sigma(3 2)= -1.57186545E-05
sigma(2 2)= 1.53469724E-05 sigma(3 1)= -4.99055958E-05
sigma(3 3)= -2.21614201E-04 sigma(2 1)= 1.53450583E-05
converged velocities for T=2.2167706E-03
Cartesian coordinates (bohr)
1.36171316590138E-01 2.44270258757406E+00 1.06872882259873E+01
-1.07645475049206E-01 6.27888605326252E+00 1.19858044938755E+01
7.43740239215309E+00 2.34026288561148E+00 1.08022770736706E+01
7.28540108189779E+00 6.26622566616881E+00 1.22375567950195E+01
3.83294578776804E+00 3.96641681562545E-01 9.40910594679475E+00
3.38727252575017E+00 7.23856502881726E+00 9.40219742972617E+00
1.07160168640793E+01 1.60175396770277E-01 9.52711887675408E+00
1.07026174478961E+01 7.23192901487833E+00 9.39422713234710E+00
3.48410158578556E+00 3.95427808123390E+00 6.50067717256567E+00
3.85964185864856E+00 1.07273204056572E+01 7.12548903377230E+00
1.09355684932526E+01 3.73341605311511E+00 6.57603783868569E+00
1.10706795904795E+01 1.08378211952662E+01 6.81968050476523E+00
-1.31813912259325E-01 3.79560279575299E+00 4.17450075648215E+00
2.43723587603728E-01 1.09989971618703E+01 4.41360585601502E+00
7.36374566284804E+00 3.61627949425268E+00 3.89123606738247E+00
7.41884364802212E+00 1.09951146249002E+01 4.43108788122279E+00
-1.31602868379642E-01 -1.33442222194307E-01 1.79744896392880E+00
1.58673407944675E-01 7.51115817308181E+00 1.71766085113990E+00
7.01171452227487E+00 -1.17614916148765E-01 1.53157444022827E+00
7.15696506545789E+00 7.34871532206604E+00 1.52635916565517E+00
-2.11268925430940E+00 9.48394259044625E-01 -3.20940595630790E-01
2.50842263286739E+00 -6.45918378315022E-01 -2.07060798850465E-01
-2.59932103326355E+00 8.44460053290269E+00 -1.42181690540924E+00
3.36513548570359E+00 6.98203853231864E+00 1.20385299558824E-01
5.62013796604044E+00 -1.09934338865596E+00 -1.00676246707759E+00
1.01390215363527E+01 -6.73799713250287E-01 1.19932644853563E-02
4.82429598107435E+00 7.74661950771017E+00 -2.07662196684438E+00
9.46110220917638E+00 8.05701930005784E+00 3.05013079520407E-01
Velocities (bohr/(atomic time unit))
1.04460419080455E-04 -1.02115593310612E-04 -1.15445643666144E-04
-1.28565851784720E-04 6.12346767599529E-05 -1.32409795622257E-04
1.52519444423689E-04 -1.85046433866054E-05 7.14236616047064E-05
2.08451235275174E-05 -1.70255296076224E-05 5.45268343778139E-05
1.90325133133788E-04 1.58446951972581E-04 7.18855717588214E-05
-1.59344548482733E-04 1.05808025139855E-04 1.04945200230879E-04
6.32353422560138E-05 -8.19730948019218E-05 1.67019284049899E-04
-1.20565207049297E-04 1.69970259954952E-04 -2.80114635989591E-05
-2.44901700053230E-06 1.34984199136029E-04 -2.41178586541568E-05
2.56479851766858E-04 1.36501324804402E-04 1.07919541463073E-04
-3.30846278091438E-05 -6.85125965461389E-05 1.65601080871725E-04
2.27492357944643E-04 1.02019018383380E-04 -5.85732559153862E-05
-5.41770433607653E-05 1.64276802215972E-04 -2.00341370831771E-05
2.55024431443758E-04 8.89073154015749E-05 1.26464671764848E-04
5.07866698531175E-05 5.64190364559209E-05 -1.47973933317564E-04
1.11537078570073E-04 8.90152647958695E-05 3.81953366423026E-05
-1.42321392641828E-04 -1.03046977890959E-04 8.62198095938653E-04
-4.73402791382265E-04 4.28864773065424E-04 3.37549043892220E-04
2.82120994822542E-04 -2.65515545074371E-06 4.61726614749353E-04
5.93607638575946E-04 1.54394626627884E-04 7.88274590914654E-04
-1.01032128987575E-02 5.35225173093850E-03 -1.01397826827956E-02
1.39732185070079E-02 -2.52845633107745E-03 -9.66767556045465E-03
1.97121345883894E-03 -4.95586671789475E-05 9.35836795745626E-04
1.59178795533276E-02 -2.13151898062900E-03 -7.89705447994141E-03
-9.45186418105323E-03 -6.25252055504220E-03 -1.65348823253443E-02
-3.96748013662284E-03 -2.06566390322793E-04 1.28192690557861E-03
-1.66619780673077E-02 2.88526379680828E-03 -2.46478961544385E-02
8.05628617716498E-04 1.75251352756542E-04 -1.66857965242993E-04
Cartesian forces (hart/bohr); max,rms= 3.70263E-01 1.18482E-01 (free atoms)
-7.12348277007624E-03 -4.64362890715980E-02 -1.59131277822998E-02
-4.40120437581452E-03 3.90145950176107E-02 3.11116043336059E-03
-1.70675420498483E-02 -6.57527543509109E-03 -2.20817716309101E-03
-1.03226371621179E-02 2.68601290138103E-02 -1.15412497333362E-02
-9.16938416767094E-03 -9.88483503949711E-03 -5.88648319121859E-03
1.39710731559876E-02 -2.35236897252406E-02 3.24408582288873E-02
3.84262068231104E-02 -9.87402746205677E-03 -1.27955365235471E-02
1.04498270117580E-03 -8.30379069363907E-03 7.28563419006387E-03
2.56967704663560E-02 -8.59627135195376E-03 -3.62334715317010E-03
-3.20972500964171E-04 4.10852416418408E-02 -1.02826289135074E-02
-3.18990591336837E-02 -3.42774308038989E-03 1.88415638956293E-02
-7.48823913523586E-03 8.77249688092882E-03 2.18883839118731E-02
1.78760218899363E-02 -7.75942400298634E-03 -3.83218257899065E-02
-4.09070069520313E-04 -1.51550819659931E-02 6.26762794274172E-03
-2.00740886019964E-02 6.50561419606504E-03 -9.70259943286201E-03
-1.89278388078621E-02 -1.43830902111284E-02 -1.89617067209347E-02
-5.85822918109685E-03 -2.20847643667923E-02 3.47600143822247E-01
-2.33209933779941E-01 3.71238396730225E-02 7.86775141128463E-02
2.57710900365810E-01 1.25320340369767E-01 3.52493641861424E-01
2.06470302840288E-01 -2.84482686693382E-02 3.70263055766443E-01
-1.96920072160550E-01 9.23013900870358E-02 -1.90193978756830E-01
2.30186201511539E-01 -4.11049549884610E-02 -1.61247520990055E-01
3.36377240815246E-02 -1.07171298324960E-02 3.51839399676306E-02
2.08619875460442E-01 -2.82525431379526E-02 -1.06746134052864E-01
-2.14066325513540E-01 -1.34365781597114E-01 -3.59215060153786E-01
-5.44702432830372E-02 3.50061099444620E-03 2.25327985795822E-02
-2.32089585400183E-01 3.64542151279045E-02 -3.41673891657625E-01
3.01778487969693E-02 1.95448762929649E-03 -8.27305469769512E-03
At the end of Moldyn step 7, ham= -9.01908045327516E+01 Ha.
At the end of Moldyn step 7, POT.En.= -9.26238079102416E+01 Ha.
KIN+POT.En.= -9.05491806842482E+01 Ha.
MOLDYN STEP NUMBER 8
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -91.782012890285 -9.178E+01 8.756E-04 1.846E+04 2.873E-01
1.673E-01
ETOT 2 -92.781868429472 -9.999E-01 3.114E-04 3.375E+03 1.128E-01
5.452E-02
ETOT 3 -92.989471967893 -2.076E-01 2.132E-04 1.460E+02 5.834E-02
4.513E-02
ETOT 4 -93.006048865076 -1.658E-02 8.157E-05 9.899E+00 1.661E-02
4.496E-02
ETOT 5 -93.009956800999 -3.908E-03 5.515E-06 1.640E+00 6.477E-03
4.903E-02
ETOT 6 -93.011778721377 -1.822E-03 1.205E-05 1.227E-01 2.535E-03
5.156E-02
ETOT 7 -93.012028050939 -2.493E-04 2.442E-06 2.861E-02 2.774E-04
5.138E-02
ETOT 8 -93.012230087798 -2.020E-04 3.974E-06 5.874E-04 2.524E-04
5.119E-02
ETOT 9 -93.012244550850 -1.446E-05 1.255E-06 2.383E-04 2.820E-05
5.116E-02
ETOT 10 -93.012241884537 2.666E-06 1.787E-06 2.420E-05 3.021E-05
5.113E-02
ETOT 11 -93.012251289146 -9.405E-06 1.047E-06 4.796E-06 4.016E-06
5.113E-02
ETOT 12 -93.012249703838 1.585E-06 8.820E-07 1.179E-07 3.315E-06
5.113E-02
At SCF step 12, forces are converged :
for the second time, max diff in force= 3.315E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.09508501E-05 sigma(3 2)= 6.58451634E-06
sigma(2 2)= 5.30843811E-05 sigma(3 1)= 4.58847034E-05
sigma(3 3)= 1.13222852E-04 sigma(2 1)= -2.11686692E-05
converged velocities for T=2.2167706E-03
Cartesian coordinates (bohr)
1.44566158265268E-01 2.42928102136833E+00 1.06756875962476E+01
-1.19263591681766E-01 6.28802518727159E+00 1.19745855389589E+01
7.44900834953734E+00 2.33801038422840E+00 1.08082769733523E+01
7.28620696863441E+00 6.26736726731492E+00 1.22411747782245E+01
3.84861309209147E+00 4.09464953925990E-01 9.41478681115073E+00
3.37477021330562E+00 7.24547545937483E+00 9.41449841050121E+00
1.07252726400769E+01 1.52077467668511E-01 9.54040387938261E+00
1.06922274655986E+01 7.24590949756466E+00 9.39250100249796E+00
3.48639807341769E+00 3.96518538089978E+00 6.49822448070613E+00
3.88193035328785E+00 1.07432117510238E+01 7.13387637124704E+00
1.09295740032808E+01 3.72711906732441E+00 6.59228918159226E+00
1.10897455113250E+01 1.08475560178461E+01 6.81672091350897E+00
-1.34782785781536E-01 3.80914097652786E+00 4.16901470599735E+00
2.65876822264090E-01 1.10052541280632E+01 4.42522339960969E+00
7.36620482466860E+00 3.62182464546995E+00 3.87741123909612E+00
7.42670148455612E+00 1.10014563798840E+01 4.43255993582925E+00
-1.44560340582010E-01 -1.44566610721065E-01 1.90642817766507E+00
9.47002557880678E-02 7.55210520528684E+00 1.75471947990701E+00
7.06143443800298E+00 -1.05606882660421E-01 1.60618103019791E+00
7.22878743699861E+00 7.35937299488633E+00 1.63111859403589E+00
-3.52778596387874E+00 1.66534642020217E+00 -1.72091607791738E+00
4.35082865789224E+00 -9.77812765939423E-01 -1.48717996507959E+00
-2.33624053618903E+00 8.41112330630642E+00 -1.24463107509156E+00
5.31808494990260E+00 6.71966229811049E+00 -8.57333543957948E-01
4.21506410185027E+00 -2.00910984254134E+00 -3.42321937894473E+00
9.64552702471670E+00 -6.82249711253020E-01 1.84869702138948E-01
2.74272431938637E+00 8.09690859989824E+00 -5.15136921416952E+00
9.61333379567350E+00 8.07758906460012E+00 2.67979070022738E-01
Velocities (bohr/(atomic time unit))
5.81614813667920E-05 -1.34596655116146E-04 -9.96776396317557E-05
-9.17749624278856E-05 9.73547520782401E-05 -8.17514224661085E-05
7.51162397948038E-05 -2.17039274310272E-05 4.45885700786896E-05
-1.69769515865004E-06 2.92971816161208E-05 1.95092482014063E-05
1.12330206763742E-04 8.96066344120741E-05 3.70588831947579E-05
-8.30473788418671E-05 3.44892513721879E-05 1.16025031140125E-04
9.84388239616081E-05 -6.88074662476297E-05 9.12190194167320E-05
-7.78213709402633E-05 9.87766499152421E-05 -8.18339151268385E-06
3.61342914428674E-05 7.58336128540961E-05 -2.12816504128571E-05
1.67787139986492E-04 1.50551083927757E-04 5.67265954207587E-05
-6.70150057290399E-05 -4.82904283671680E-05 1.37219455136876E-04
1.39180079900570E-04 7.97290202166385E-05 -6.05328076577861E-06
-9.19157869732781E-06 9.70187125435470E-05 -6.98078681021806E-05
1.69156444074654E-04 3.51113907825233E-05 9.36741713224741E-05
1.85729195258237E-06 4.45285418728384E-05 -1.08928859171263E-04
4.41834170081995E-05 3.80191219288558E-05 1.52170950622555E-07
-7.64324666838667E-05 -5.52385601187400E-05 7.87492350439365E-04
-4.84528728066880E-04 3.07056577843520E-04 2.51154773386530E-04
4.01330141015726E-04 7.33803116998860E-05 5.39223682547883E-04
5.17858760014591E-04 8.73712665627487E-05 7.96430968857737E-04
-1.03303904770012E-02 5.05022761718371E-03 -1.01912018842136E-02
1.32558248698621E-02 -2.31823797302656E-03 -9.08509632997951E-03
2.61290924214467E-03 -4.54166425981053E-04 2.08327768675811E-03
1.42654494137631E-02 -1.71840623671532E-03 -7.25851432162333E-03
-1.04743289460602E-02 -6.61409235947904E-03 -1.77846220702179E-02
-4.58647078509894E-03 1.11054570836567E-04 1.78095209667541E-03
-1.53773661479168E-02 2.52496259519719E-03 -2.25809683507486E-02
1.70188412046274E-03 2.29661171529698E-04 -7.65847537578391E-04
Cartesian forces (hart/bohr); max,rms= 5.11254E-02 2.18580E-02 (free atoms)
-7.31887480791778E-03 -4.45570156230524E-02 -1.59890060944436E-02
-5.12492093901438E-03 3.80523911128213E-02 4.34052506227009E-03
-1.72744577296086E-02 -6.28124549975423E-03 -1.14785878751354E-03
-1.05471690072297E-02 2.79228053246779E-02 -1.06677726040116E-02
-8.54383630221953E-03 -1.01468338249817E-02 -8.06186445125507E-03
1.57290347195398E-02 -2.41261602772096E-02 3.09208065708093E-02
3.83238023616963E-02 -1.01155109738437E-02 -1.26945809453472E-02
1.16612047825835E-03 -9.59734154943707E-03 6.60986404828832E-03
2.53418232642150E-02 -9.15071513563246E-03 -3.66047457904372E-03
-1.35843785212772E-03 4.08397117696546E-02 -9.18211347397120E-03
-2.92298086273093E-02 -8.15372204276369E-04 1.91281788505095E-02
-7.04034468843067E-03 8.12157650162472E-03 2.21197777467127E-02
1.79716005599519E-02 -7.44532613895741E-03 -3.82120628429757E-02
1.87794102491217E-03 -1.65939313670056E-02 7.69866578811044E-03
-2.26690085661025E-02 3.42730570919706E-03 -5.72302995963992E-03
-2.07197170008829E-02 -1.35306358079887E-02 -1.48671308588376E-02
2.93334462218112E-02 3.92196674621606E-02 -5.11254084539104E-02
-7.70186522302174E-05 -4.10662495451730E-03 -3.98754765344644E-02
3.35299262238252E-02 -2.37385634803427E-02 -3.48506310134438E-02
-3.52290803933662E-02 9.00510089580844E-03 4.16814103183061E-03
1.87401074201174E-02 -1.84043496640162E-02 1.99374208887187E-02
-3.38115567447025E-02 9.47251955261705E-03 2.95658798149262E-02
3.01132340223962E-02 -9.73588460248743E-03 3.59774656825323E-02
-2.54424893801785E-02 1.30325789299897E-02 7.07464176117739E-03
8.07255849059493E-03 1.33737596542092E-02 2.50053676718633E-02
-4.12069737506919E-02 8.49392191014506E-03 2.28910875416538E-02
1.87532702736415E-02 -6.20101964191250E-03 3.41723789037450E-02
2.66408293810526E-02 3.58519192250970E-03 -2.35527907642900E-02
At the end of Moldyn step 8, ham= -8.89255873936124E+01 Ha.
At the end of Moldyn step 8, POT.En.= -9.30122497038377E+01 Ha.
KIN+POT.En.= -9.10864707708538E+01 Ha.
MOLDYN STEP NUMBER 9
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -88.558765401438 -8.856E+01 1.170E-03 8.045E+04 2.003E-01
2.514E-01
ETOT 2 -92.038174977806 -3.479E+00 8.037E-04 1.681E+04 2.083E-01
9.564E-02
ETOT 3 -92.515105526319 -4.769E-01 1.935E-03 1.058E+03 9.092E-02
5.743E-02
ETOT 4 -92.683536777631 -1.684E-01 1.207E-03 2.853E+03 4.757E-02
7.090E-02
ETOT 5 -92.754667706783 -7.113E-02 9.707E-05 1.085E+03 1.295E-02
6.162E-02
ETOT 6 -92.688398247170 6.627E-02 1.442E-04 5.323E+02 1.772E-02
5.401E-02
ETOT 7 -92.679214600255 9.184E-03 8.946E-05 4.420E+02 1.231E-02
5.358E-02
ETOT 8 -92.719480144672 -4.027E-02 1.165E-04 4.522E+02 1.210E-02
5.233E-02
ETOT 9 -92.765064005631 -4.558E-02 1.552E-05 1.885E+02 4.621E-03
5.077E-02
ETOT 10 -92.791237779121 -2.617E-02 1.830E-05 2.379E+01 4.454E-03
4.979E-02
ETOT 11 -92.794518655756 -3.281E-03 3.122E-06 1.887E+00 1.569E-03
4.995E-02
ETOT 12 -92.794708809007 -1.902E-04 5.804E-07 6.020E-01 5.527E-04
5.020E-02
ETOT 13 -92.794688401600 2.041E-05 4.598E-07 1.415E-02 5.349E-04
5.033E-02
ETOT 14 -92.794658755654 2.965E-05 1.797E-07 1.186E-02 1.370E-04
5.034E-02
ETOT 15 -92.794669315260 -1.056E-05 1.285E-07 1.631E-02 3.953E-05
5.033E-02
ETOT 16 -92.794693272814 -2.396E-05 5.532E-08 8.084E-03 1.388E-05
5.033E-02
ETOT 17 -92.794714146540 -2.087E-05 3.951E-08 1.551E-03 2.015E-05
5.033E-02
ETOT 18 -92.794721744989 -7.598E-06 1.778E-08 1.347E-04 1.375E-05
5.033E-02
ETOT 19 -92.794722482254 -7.373E-07 1.278E-08 1.972E-05 8.421E-06
5.033E-02
ETOT 20 -92.794721075368 1.407E-06 5.909E-09 2.480E-05 3.001E-06
5.033E-02
ETOT 21 -92.794719498222 1.577E-06 4.253E-09 1.473E-05 1.537E-06
5.033E-02
At SCF step 21, forces are converged :
for the second time, max diff in force= 1.537E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.59826016E-05 sigma(3 2)= 1.68719376E-05
sigma(2 2)= 4.64246843E-05 sigma(3 1)= 5.14105438E-05
sigma(3 3)= 8.10066031E-05 sigma(2 1)= 5.17574537E-06
converged velocities for T=2.2167706E-03
Cartesian coordinates (bohr)
1.47803612863497E-01 2.41578325655083E+00 1.06673526980610E+01
-1.26000467534783E-01 6.29835700367817E+00 1.19694542093823E+01
7.45242564011205E+00 2.33592210012527E+00 1.08111947876863E+01
7.28506154286606E+00 6.27208510249204E+00 1.22414586446598E+01
3.85541182912078E+00 4.14563008444960E-01 9.41651772343370E+00
3.37066304998179E+00 7.24546287909170E+00 9.42540243595419E+00
1.07357046288716E+01 1.46413903520751E-01 9.54536268063742E+00
1.06870531737080E+01 7.25168434486138E+00 9.39259045404456E+00
3.49132844407413E+00 3.96944480380472E+00 6.49642084248310E+00
3.89319928664586E+00 1.07574306224427E+01 7.13683435285645E+00
1.09221654921068E+01 3.72375796744168E+00 6.60348172971306E+00
1.10985156064596E+01 1.08537669993096E+01 6.81846984861207E+00
-1.33652227998791E-01 3.81500653826170E+00 4.16053918286171E+00
2.77554876418659E-01 1.10060194400268E+01 4.43234069027951E+00
7.36411712123856E+00 3.62518520262725E+00 3.86945029554822E+00
7.42768033142376E+00 1.10027184492860E+01 4.43111831541291E+00
-1.46889361716415E-01 -1.44489934218055E-01 1.95494743401668E+00
6.17676623312986E-02 7.57256948865052E+00 1.76789180581721E+00
7.09198055047801E+00 -1.02938853808788E-01 1.63941917673784E+00
7.26053681746080E+00 7.36618957537859E+00 1.68564535942672E+00
-4.17876734970964E+00 1.95843978248137E+00 -2.35918097247351E+00
5.15958760683980E+00 -1.10956597292033E+00 -2.02408006484637E+00
-2.07673918483462E+00 8.35376724770648E+00 -1.00516136805761E+00
6.21822536845622E+00 6.63835728497558E+00 -1.33131756476584E+00
3.52527217682839E+00 -2.42216186055177E+00 -4.56368688112117E+00
9.22172737933291E+00 -6.51588799082974E-01 3.68183683820439E-01
1.74882275149099E+00 8.25161202674961E+00 -6.59281563699410E+00
9.80147903326893E+00 8.10295153436378E+00 1.51843572004729E-01
Velocities (bohr/(atomic time unit))
1.69688598264921E-05 -1.22526275982990E-04 -6.93789645478849E-05
-5.06428837298335E-05 9.63120096977014E-05 -3.35744150836394E-05
1.30903822488138E-05 -1.71170631930040E-05 1.94978791906039E-05
-1.55010388677034E-05 5.13832478419598E-05 -5.49615277209914E-06
4.01393046472961E-05 2.76266567806413E-05 5.79912705960184E-06
-1.75995854380492E-05 -1.50481079007207E-05 9.71962502424482E-05
9.99839902792928E-05 -4.69597459869768E-05 2.66124526192642E-05
-3.45393256112396E-05 3.42540941691972E-05 8.12822683204614E-06
5.29708071628705E-05 2.19446910042804E-05 -1.64135610551436E-05
7.89016902696712E-05 1.24486984992114E-04 1.77883691594176E-05
-7.44349649166838E-05 -2.50326961274857E-05 9.10924963248424E-05
5.31819286234857E-05 4.93666059011929E-05 2.75123709048108E-05
1.94454746103993E-05 3.62712879184096E-05 -8.42619948735969E-05
9.06666427530609E-05 -7.73089833648668E-06 6.05432261451438E-05
-2.17178255973909E-05 2.66716379992937E-05 -4.93247279561103E-05
-5.12471052625355E-06 -9.30352857677778E-07 -1.56497851309603E-05
-2.01524843592997E-05 2.83319984721271E-05 3.21801462815777E-04
-2.46944620772894E-04 1.44927137164136E-04 6.75588351961990E-05
2.15080577172840E-04 1.62908629892608E-05 2.29587704949704E-04
2.06373169316305E-04 4.72747307287197E-05 3.70216265292900E-04
-4.36922698758728E-03 1.88331928179868E-03 -4.20651987518746E-03
5.71727949664541E-03 -1.43672216923314E-03 -4.66593121170358E-03
2.41839364682962E-03 -6.15132960265413E-04 2.39923868031557E-03
6.57860606370667E-03 -2.95348572071597E-04 -2.77556542697810E-03
-4.81739373687435E-03 -2.47169648951074E-03 -7.03363153125367E-03
-3.13984092465611E-03 3.80265292086527E-04 1.21514503611914E-03
-6.92024918633903E-03 1.18394245016807E-03 -1.00047495314975E-02
1.47094689703412E-03 1.59213078808753E-04 -9.38474388739405E-04
Cartesian forces (hart/bohr); max,rms= 5.03302E-02 1.94291E-02 (free atoms)
-8.36010120095954E-03 -4.07868177625226E-02 -1.60098208473692E-02
-5.00152405300275E-03 3.49083938178806E-02 3.49356580362821E-03
-1.58674605335996E-02 -3.62316016890428E-03 -1.39262197733367E-03
-1.09166102488648E-02 2.67567585599366E-02 -1.09357784710481E-02
-1.09762706925365E-02 -1.18417600514410E-02 -9.25163330196740E-03
1.63439416212209E-02 -2.18545343143686E-02 3.03411084891668E-02
3.92469848490837E-02 -1.06109448839763E-02 -1.18975192753694E-02
2.52386179074801E-03 -9.08984333260639E-03 1.09583674761374E-02
2.68997538306503E-02 -1.15553404898218E-02 -5.51002202794474E-03
-1.21306826079092E-04 3.62675005483196E-02 -4.30128269919079E-03
-3.28815844008884E-02 -2.15407845590463E-03 1.84700261937414E-02
-1.21080957830096E-02 8.52186154705899E-03 2.22840784660842E-02
1.68311614844427E-02 -7.07183956834612E-03 -3.63121043272363E-02
1.28766442582242E-02 -1.91301417891123E-02 1.55694503809845E-02
-1.03502274062034E-02 4.55391867067340E-03 9.45778556177839E-03
-1.75092948996518E-02 -1.42818921458428E-02 -8.10106964123074E-03
-5.59252971003264E-03 4.06042847072207E-02 -2.66949913244000E-02
-2.35460484816339E-02 2.17899183994544E-03 -3.61812542999782E-02
1.43278989438624E-03 -3.52001954174444E-03 -4.93883484227719E-03
-2.36082902237831E-02 -7.35037281266535E-04 -1.74801673009668E-02
1.01472696220321E-02 -8.96480414491139E-03 1.40047410141085E-02
2.54971145599658E-03 -2.69090002975118E-02 -4.73301103261145E-02
3.14322886934798E-02 -1.11735068881854E-02 3.77891066777464E-02
1.41272906817639E-02 1.43927750938110E-02 2.86583292407857E-02
9.12523539122095E-04 2.21987809524511E-02 5.03301503015769E-02
-8.88133313516921E-03 8.66956223007255E-03 -3.65504083662980E-03
2.41563396952364E-03 5.22265605581651E-03 5.16141473074554E-03
7.98082190474009E-03 -9.72762906720100E-04 -6.52587283742697E-03
At the end of Moldyn step 9, ham= -8.85071119049335E+01 Ha.
At the end of Moldyn step 9, POT.En.= -9.27947194982219E+01 Ha.
KIN+POT.En.= -9.24092731680525E+01 Ha.
MOLDYN STEP NUMBER 10
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -91.844479096033 -9.184E+01 2.738E-04 1.651E+04 7.784E-02
5.265E-02
ETOT 2 -92.500021730951 -6.555E-01 4.478E-05 2.423E+03 8.256E-02
5.061E-02
ETOT 3 -92.653022709731 -1.530E-01 7.764E-04 1.147E+03 2.669E-02
5.168E-02
ETOT 4 -92.714558993950 -6.154E-02 1.185E-04 1.244E+02 1.588E-02
5.811E-02
ETOT 5 -92.712867583142 1.691E-03 1.497E-05 9.038E+01 5.988E-03
6.191E-02
ETOT 6 -92.719383360252 -6.516E-03 1.274E-05 1.601E+01 3.840E-03
6.411E-02
ETOT 7 -92.721340689383 -1.957E-03 3.218E-06 3.190E-01 2.692E-03
6.620E-02
ETOT 8 -92.721321182241 1.951E-05 2.105E-06 9.986E-02 4.965E-04
6.661E-02
ETOT 9 -92.721312215283 8.967E-06 8.728E-07 9.240E-03 4.457E-04
6.697E-02
ETOT 10 -92.721332669698 -2.045E-05 4.191E-07 3.057E-03 3.458E-05
6.699E-02
ETOT 11 -92.721355919395 -2.325E-05 3.450E-07 1.887E-04 3.358E-05
6.699E-02
ETOT 12 -92.721358997917 -3.079E-06 1.720E-07 6.502E-05 9.229E-06
6.698E-02
ETOT 13 -92.721361134924 -2.137E-06 1.433E-07 3.053E-06 1.178E-05
6.698E-02
ETOT 14 -92.721361506400 -3.715E-07 7.218E-08 1.102E-06 2.035E-06
6.698E-02
ETOT 15 -92.721361230652 2.757E-07 6.040E-08 3.324E-07 2.026E-06
6.698E-02
At SCF step 15, forces are converged :
for the second time, max diff in force= 2.026E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.81738404E-05 sigma(3 2)= 2.30871796E-05
sigma(2 2)= 4.44405524E-05 sigma(3 1)= 6.13262885E-05
sigma(3 3)= 8.47134333E-05 sigma(2 1)= 2.08833603E-05
converged velocities for T=2.2167706E-03
Cartesian coordinates (bohr)
1.47959930230566E-01 2.40477576617173E+00 1.06618118033380E+01
-1.29392168427733E-01 6.30728758921113E+00 1.19678706559422E+01
7.45162642598710E+00 2.33458697158979E+00 1.08121765491904E+01
7.28310676086086E+00 6.27764391688331E+00 1.22400755476701E+01
3.85664095302093E+00 4.14990285282118E-01 9.41594663656264E+00
3.37125029621801E+00 7.24246583779469E+00 9.43393766054970E+00
1.07452694381328E+01 1.42685518471115E-01 9.54572636990646E+00
1.06853196004764E+01 7.25276031639850E+00 9.39412664786437E+00
3.49699223485027E+00 3.96957431910064E+00 6.49494176849510E+00
3.89771069134178E+00 1.07681091480222E+01 7.13743404507892E+00
1.09146870102974E+01 3.72211252809891E+00 6.61050768085722E+00
1.11003818970497E+01 1.08574293390263E+01 6.82222338768993E+00
-1.30893690859456E-01 3.81639523411155E+00 4.15216230702263E+00
2.84010150814702E-01 1.10037079483959E+01 4.43733204483872E+00
7.36186125954912E+00 3.62715897306981E+00 3.86754629350490E+00
7.42567654245087E+00 1.10012703093124E+01 4.42942997880306E+00
-1.48590837453870E-01 -1.38900211026640E-01 1.97078847022822E+00
4.53113316334891E-02 7.58109063271966E+00 1.76823124694625E+00
7.10445055343754E+00 -1.02348710062569E-01 1.65209857118785E+00
7.27006207086187E+00 7.36882794103207E+00 1.70516184709447E+00
-4.40163136139620E+00 2.04201027656190E+00 -2.56222005295487E+00
5.49428455722132E+00 -1.26515719978605E+00 -2.42036620742030E+00
-1.85256180682310E+00 8.28809671425334E+00 -7.64783339028442E-01
6.63380616264393E+00 6.66059258369617E+00 -1.41244662935357E+00
3.25158535447540E+00 -2.50344914044349E+00 -4.82994568519547E+00
9.01755883978548E+00 -6.06196652835714E-01 4.27898709362776E-01
1.35867448211857E+00 8.33369708993185E+00 -7.15231912046902E+00
9.90752317508032E+00 8.10943168036187E+00 8.02841922748572E-02
Velocities (bohr/(atomic time unit))
-4.82017976615151E-06 -1.01555905299372E-04 -4.80059674045482E-05
-2.68088392325472E-05 8.30675575543226E-05 -9.18014008639373E-06
-1.53730967052136E-05 -1.13903624273605E-05 6.27319675404097E-06
-2.12599662682498E-05 5.59992063091769E-05 -1.72287629814369E-05
1.05074699307370E-06 -5.58984761733635E-06 -1.03850922292872E-05
1.57721123320981E-05 -3.40398249873018E-05 7.84593081545588E-05
9.20592940608878E-05 -3.30843907999406E-05 -5.34960295282587E-06
-1.04077133845705E-05 1.30095677062570E-06 1.75339113681117E-05
5.72516751478251E-05 -6.43624954355640E-06 -1.36994013363472E-05
3.06795910286574E-05 9.60701773049156E-05 2.81383765031609E-06
-7.32355724757364E-05 -1.34155433716932E-05 6.03480601396854E-05
4.26356105700875E-06 3.15940602168608E-05 4.08113846574094E-05
2.98540083513311E-05 5.96049543718490E-06 -8.13957934171674E-05
5.47001597232334E-05 -2.86701394575062E-05 4.72212726458859E-05
-2.31622622830834E-05 1.64973431585810E-05 -5.80415745458500E-06
-2.59119657080605E-05 -1.95999650077203E-05 -1.57751772068992E-05
-1.46815265250674E-05 6.34762875692678E-05 9.29684483251501E-05
-1.27450729287613E-04 5.98696886893146E-05 -2.08733153448118E-05
4.11778246101800E-05 9.66094739236279E-06 9.39981582877021E-05
6.76012115729745E-05 2.03432915433695E-05 1.04386795879168E-04
-1.50194362391148E-03 5.62170710088196E-04 -1.27014983896344E-03
2.13445634290871E-03 -1.20347940829576E-03 -2.78854692249586E-03
2.10266333254359E-03 -6.74588943235107E-04 2.34474519288588E-03
2.88384877022182E-03 4.14563525242465E-04 1.60918585450135E-04
-1.67943010062389E-03 -5.59211077807985E-04 -1.46396830629532E-03
-2.21870930713977E-04 9.26969496464076E-05 -3.13062754139847E-04
-2.58765936717911E-03 8.30389178957318E-04 -3.74114156706815E-03
6.60969590003838E-04 -2.88665776091383E-05 -2.58803190185875E-04
Cartesian forces (hart/bohr); max,rms= 6.69771E-02 2.05784E-02 (free atoms)
-8.70687093500698E-03 -3.70120867512849E-02 -1.40389805861551E-02
-4.79486991289360E-03 3.10212784768229E-02 2.68047784311821E-03
-1.44807818724665E-02 -3.12171227941614E-03 -8.04162974848632E-04
-1.13274015860198E-02 2.56397481732576E-02 -1.12379699525752E-02
-1.10363331978194E-02 -1.26160230352626E-02 -9.46295255568266E-03
1.72394544259186E-02 -1.94964069401656E-02 2.82756772700793E-02
3.77835576819224E-02 -1.05993493159816E-02 -1.16107405335474E-02
2.40679867965420E-03 -9.09927434893098E-03 1.01202318418821E-02
2.64113453413518E-02 -1.08149707481940E-02 -5.05196926229328E-03
-9.63602963318543E-04 3.22929853963115E-02 -1.99207879699559E-03
-3.13947965856893E-02 -2.93001123803766E-03 1.70286439354107E-02
-1.28239240661087E-02 9.07844935369692E-03 2.17335226660064E-02
1.57674779262398E-02 -5.43191345730804E-03 -3.42262596421054E-02
1.45454278948093E-02 -1.85995805370225E-02 1.85090550246101E-02
-1.10490547134313E-02 4.11154369089486E-03 1.09387979158070E-02
-1.76839409403415E-02 -1.40677823761487E-02 -5.96952661179506E-03
-4.22264579411328E-03 3.63465558662470E-02 -2.51405614180609E-02
-1.93956802615359E-02 1.01359258551133E-03 -3.42487172895303E-02
-6.69771404293213E-02 8.20023206826637E-03 8.75066367374588E-03
2.13058003535262E-03 2.97651844589386E-03 -4.59409695073603E-02
2.42963737671182E-03 -9.65809965119006E-04 7.40856215907837E-03
-1.00593723487861E-02 -6.49973250253829E-03 -1.91575387989375E-03
2.88713798555407E-02 -1.15598993061202E-02 3.57264623245424E-02
-1.32147393128771E-04 1.37633952595954E-02 3.83267809707461E-02
1.17149392991771E-02 2.83383661726558E-04 2.03852742090187E-02
6.32872823596186E-02 -1.17758346501667E-02 -3.85075491079084E-02
6.45756140031409E-03 1.37712891956527E-02 7.66103087264814E-03
-3.99687927663014E-03 -3.90858472218040E-03 1.26030114120587E-02
At the end of Moldyn step 10, ham= -8.83653028199189E+01 Ha.
At the end of Moldyn step 10, POT.En.= -9.27213612306525E+01 Ha.
KIN+POT.En.= -9.26587388213581E+01 Ha.
Nb time steps 11
step 1
atom 1 0.00000000000000E+00 1.59969953040000E-01 3.71262475550000E-01
atom 2 0.00000000000000E+00 4.43795936510000E-01 4.19795806930000E-01
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step 2
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step 3
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step 4
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step 5
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step 6
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step 7
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step 8
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atom 24 1.47906653896212E-01 4.95165827094387E-01 2.50235350149031E-02
atom 25 4.23064382245806E-01 -5.25661092621203E-02 -4.02838922648405E-03
atom 26 7.23351806523485E-01 -4.44124440095890E-02 -2.47837034627655E-03
atom 27 4.20963624312820E-01 5.21073790136392E-01 -7.68611478673595E-03
atom 28 6.54972381086395E-01 5.57292089183846E-01 1.04432840164928E-02
step 9
atom 1 9.43572663467745E-03 1.69262326628906E-01 3.70367150258053E-01
atom 2 -7.45908390591163E-03 4.35083201458630E-01 4.15367131500445E-01
atom 3 5.15360338739173E-01 1.62163966647808E-01 3.74352079917229E-01
atom 4 5.04827703470626E-01 4.34205924549683E-01 4.24091588104777E-01
atom 5 2.65596526233021E-01 2.74845141609948E-02 3.26071841827633E-01
atom 6 2.34714464033072E-01 5.01582290232497E-01 3.25832427700766E-01
atom 7 7.42545554188822E-01 1.10990427012938E-02 3.30161570825150E-01
atom 8 7.41617067695962E-01 5.01122460548539E-01 3.25556217659025E-01
atom 9 2.41424045490206E-01 2.74004011610784E-01 2.25280466685298E-01
atom 10 2.67446378561370E-01 7.43328811125770E-01 2.46933273607809E-01
atom 11 7.57758957473401E-01 2.58699806778999E-01 2.27892084764855E-01
atom 12 7.67121218268609E-01 7.50985748502718E-01 2.36335502590691E-01
atom 13 -9.13378877337248E-03 2.63008916204725E-01 1.44667002165139E-01
atom 14 1.68883521481512E-02 7.62154123745308E-01 1.52953170971818E-01
atom 15 5.10256438887644E-01 2.50583056673105E-01 1.34850486183520E-01
atom 16 5.14074346647095E-01 7.61885090894512E-01 1.53559009208799E-01
atom 17 -9.11916489804777E-03 -9.24661934450708E-03 6.22904553922142E-02
atom 18 1.09949653058362E-02 5.20471102180385E-01 5.95254044893821E-02
atom 19 4.85863125431330E-01 -8.14989694401347E-03 5.30765942529833E-02
atom 20 4.95927979420652E-01 5.09214940645603E-01 5.28958593143714E-02
atom 21 -1.46394694322342E-01 6.57171362833885E-02 -1.11221716203800E-02
atom 22 1.73816269392586E-01 -4.47576582110840E-02 -7.17567603481733E-03
atom 23 -1.80114897320590E-01 5.85152175677003E-01 -4.92729553381623E-02
atom 24 2.33180520882554E-01 4.83806785404281E-01 4.17194328324992E-03
atom 25 3.89436533512743E-01 -7.61768627398940E-02 -3.48892757483243E-02
atom 26 7.02563784765962E-01 -4.66896411076796E-02 4.15625656930587E-04
atom 27 3.34290210464833E-01 5.36786937572332E-01 -7.19651743042957E-02
atom 28 6.55588683020758E-01 5.58295487694300E-01 1.05702047764291E-02
step 10
atom 1 1.00174308670478E-02 1.68332305293299E-01 3.69965131327988E-01
atom 2 -8.26413870966742E-03 4.35716479981205E-01 4.14978339481977E-01
atom 3 5.16164550991457E-01 1.62007883943850E-01 3.74560005978542E-01
atom 4 5.04883545825210E-01 4.34285029581567E-01 4.24216969034061E-01
atom 5 2.66682161625261E-01 2.83730778880216E-02 3.26268711744307E-01
atom 6 2.33848140599605E-01 5.02061135082513E-01 3.26258717242013E-01
atom 7 7.43186915191215E-01 1.05379124484281E-02 3.30621961567933E-01
atom 8 7.40897114073181E-01 5.02091210915007E-01 3.25496398762063E-01
atom 9 2.41583176135773E-01 2.74759811734826E-01 2.25195468837830E-01
atom 10 2.68990816463427E-01 7.44429971006512E-01 2.47223936141942E-01
atom 11 7.57343580945470E-01 2.58263469391424E-01 2.28455273801484E-01
atom 12 7.68442354185052E-01 7.51660304106648E-01 2.36232938183675E-01
atom 13 -9.33951109191943E-03 2.63947018120175E-01 1.44476883508165E-01
atom 14 1.84234174729450E-02 7.62587688052655E-01 1.53355776050222E-01
atom 15 5.10426841724822E-01 2.50967297145654E-01 1.34371387824146E-01
atom 16 5.14618840152272E-01 7.62324530476277E-01 1.53610023147797E-01
atom 17 -1.00170277419974E-02 -1.00174622190926E-02 6.60671216498639E-02
atom 18 6.56207010570208E-03 5.23308447166560E-01 6.08096684147781E-02
atom 19 4.89308370324730E-01 -7.31782360982446E-03 5.56620798816330E-02
atom 20 5.00904771017316E-01 5.09953443362712E-01 5.65262892355636E-02
atom 21 -2.44451069537670E-01 1.15396942370493E-01 -5.96382141226140E-02
atom 22 3.01482212834571E-01 -6.77556345223033E-02 -5.15381071362948E-02
atom 23 -1.61885245764955E-01 5.82832436347462E-01 -4.31325940366589E-02
atom 24 3.68506357020179E-01 4.65625934374721E-01 -2.97108279277279E-02
atom 25 2.92074671881242E-01 -1.39217360366133E-01 -1.18631403895797E-01
atom 26 6.68368042049260E-01 -4.72751672905345E-02 6.40664528760117E-03
atom 27 1.90051749223418E-01 5.61059539172744E-01 -1.78520303320702E-01
atom 28 6.66137274833771E-01 5.59720829535892E-01 9.28679402991918E-03
step 11
atom 1 1.02417639890738E-02 1.67397003923037E-01 3.69676286073346E-01
atom 2 -8.73095742386224E-03 4.36432403111665E-01 4.14800513650751E-01
atom 3 5.16401345497831E-01 1.61863180357030E-01 3.74661122609537E-01
atom 4 5.04804175773564E-01 4.34611942797606E-01 4.24226806403512E-01
atom 5 2.67153266889395E-01 2.87263376641202E-02 3.26328696376146E-01
atom 6 2.33563542702353E-01 5.02060263356252E-01 3.26636595404178E-01
atom 7 7.43909779572552E-01 1.01454667820837E-02 3.30793808443455E-01
atom 8 7.40538571576639E-01 5.02491367730798E-01 3.25499498698520E-01
atom 9 2.41924816584634E-01 2.75054960163724E-01 2.25132963894141E-01
atom 10 2.69771675291065E-01 7.45415240056721E-01 2.47326444766771E-01
atom 11 7.56830222567526E-01 2.58030568509804E-01 2.28843150694478E-01
atom 12 7.69050060876318E-01 7.52090681991581E-01 2.36293547394957E-01
atom 13 -9.26117128842909E-03 2.64353460816517E-01 1.44183164906746E-01
atom 14 1.92326255307560E-02 7.62640718857235E-01 1.53602425210159E-01
atom 15 5.10282178374614E-01 2.51200160420170E-01 1.34095501938704E-01
atom 16 5.14686667442862E-01 7.62411983121736E-01 1.53560063903313E-01
atom 17 -1.01784127333519E-02 -1.00121490698933E-02 6.77485527414190E-02
atom 18 4.28007007067013E-03 5.24726479894961E-01 6.12661543545665E-02
atom 19 4.91425003800002E-01 -7.13294773781376E-03 5.68139452897279E-02
atom 20 5.03104782608328E-01 5.10425785054919E-01 5.84159100901303E-02
atom 21 -2.89559559010913E-01 1.35706277068556E-01 -8.17572348796004E-02
atom 22 3.57523591788021E-01 -7.68852168414330E-02 -7.01443387377182E-02
atom 23 -1.43903604153311E-01 5.78858059780182E-01 -3.48337897851156E-02
atom 24 4.30879837243335E-01 4.59992061565230E-01 -4.61367076590903E-02
atom 25 2.44276881551398E-01 -1.67838996885805E-01 -1.58154217336527E-01
atom 26 6.39001669586616E-01 -4.51505789935939E-02 1.27593772025822E-02
atom 27 1.21181272449917E-01 5.71779412357278E-01 -2.28473518072883E-01
atom 28 6.79174433275225E-01 5.61478272567676E-01 5.26212729171523E-03
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 5.8576E-10; max= 6.0402E-08
0.2500 0.2500 0.0000 1 6.04018E-08 kpt; spin; max resid(k); each
band:
3.87E-14 3.64E-14 5.16E-14 5.05E-14 6.76E-14 3.20E-14 4.81E-14 4.94E-14
5.56E-14 5.50E-14 8.68E-14 5.86E-14 7.46E-14 8.12E-14 5.55E-14 5.21E-14
5.96E-14 3.55E-14 6.68E-14 8.01E-14 4.26E-14 7.53E-14 9.55E-14 1.08E-13
8.63E-14 1.35E-13 1.41E-13 1.08E-13 1.66E-13 9.29E-14 3.43E-13 7.84E-14
1.25E-13 8.50E-14 1.22E-13 7.92E-14 6.24E-14 1.18E-13 5.26E-14 1.23E-13
2.89E-13 3.78E-13 1.73E-13 2.87E-13 1.96E-13 3.15E-13 2.43E-13 1.29E-13
1.07E-13 1.19E-13 1.01E-13 1.10E-13 2.55E-13 1.29E-09 6.04E-08
-0.2500 0.2500 0.0000 1 2.69510E-09 kpt; spin; max resid(k); each
band:
3.84E-14 4.68E-14 3.84E-14 4.93E-14 6.75E-14 4.14E-14 4.10E-14 5.37E-14
5.38E-14 6.17E-14 7.76E-14 7.20E-14 6.60E-14 7.45E-14 5.90E-14 3.95E-14
5.57E-14 5.93E-14 6.59E-14 8.84E-14 5.73E-14 5.70E-14 7.42E-14 1.10E-13
1.12E-13 1.07E-13 8.85E-14 1.10E-13 3.39E-13 1.44E-13 1.45E-13 7.12E-14
1.48E-13 1.00E-13 1.01E-13 1.34E-13 5.40E-14 1.37E-13 8.17E-14 7.28E-14
3.03E-13 2.94E-13 1.99E-13 2.48E-13 2.36E-13 2.85E-13 2.09E-13 2.15E-13
8.63E-14 1.11E-13 8.83E-14 8.98E-14 1.97E-13 3.83E-11 2.70E-09
reduced coordinates (array xred) for 28 atoms
0.010252595697 0.166634261278 0.369484266794
-0.008965978743 0.437051230673 0.414745635728
0.516345965509 0.161770665221 0.374695145479
0.504668722955 0.434997130033 0.424178875284
0.267238436640 0.028755944982 0.326308905405
0.233604234789 0.501852589207 0.326932382955
0.744572554434 0.009887115589 0.330806412067
0.740418446990 0.502565925087 0.325552735377
0.242317277955 0.275063934674 0.225081706699
0.270084284308 0.746155187725 0.247347227055
0.756312015710 0.257916550990 0.229086634490
0.769179381854 0.752344456702 0.236423626003
-0.009070023821 0.264449687795 0.143892864920
0.019679931219 0.762480548539 0.153775400218
0.510125862825 0.251336929006 0.134029518895
0.514547818782 0.762311637078 0.153501554728
-0.010296313187 -0.009624820069 0.068297522631
0.003139760630 0.525316936006 0.061277917661
0.492289088411 -0.007092054874 0.057253348728
0.503764816523 0.510608605473 0.059092252467
-0.305002487402 0.141497131976 -0.088793538574
0.380715766237 -0.087666608402 -0.083877604484
-0.128369668597 0.574307547843 -0.026503507705
0.459676700392 0.461532813360 -0.048948229143
0.225312285307 -0.173471640905 -0.167381395683
0.624854207589 -0.042005218472 0.014828796813
0.094146706662 0.577467337218 -0.247863068196
0.686522555908 0.561927301686 0.002782242499
rms dE/dt= 4.2847E-01; max dE/dt= 1.3196E+00; dE/dt below (all hartree)
1 0.128830019428 0.537835237624 0.399073234554
2 0.072374131047 -0.443985588036 -0.083382272344
3 0.212155987281 0.048747635764 0.017170276012
4 0.166648104111 -0.366322245818 0.318247470325
5 0.162447562153 0.185764406787 0.267027694182
6 -0.245613351164 0.285058395607 -0.821955532113
7 -0.542094766623 0.156660859586 0.329004111777
8 -0.031556465065 0.135012586893 -0.298063286197
9 -0.377977132982 0.159772591776 0.139744673041
10 0.017083353248 -0.462338176263 0.051448690744
11 0.456249923180 0.045981109750 -0.497411935708
12 0.188245109229 -0.127318515420 -0.633175582747
13 -0.224370580393 0.082087212901 0.981595927560
14 -0.206734613587 0.272115880760 -0.540130573126
15 0.162631152203 -0.055638812344 -0.321683770783
16 0.258382250971 0.206715414428 0.166221642856
17 0.064116101257 -0.520837118544 0.719419663853
18 0.283085149439 -0.010930853213 0.982243963842
19 0.969755114263 -0.114644557321 -0.258543124250
20 -0.027570226599 -0.039258740309 1.319634764770
21 -0.031886060820 0.017634816588 -0.219815538108
22 0.148348590211 0.097497401316 0.049246264348
23 -0.413479024000 0.170522998865 -1.036954857327
24 0.005084234996 -0.194929127391 -1.111989467799
25 -0.165886529112 -0.000392871944 -0.594270620873
26 -0.910150762920 0.173639261262 1.105136512810
27 -0.090014887423 -0.195043048418 -0.227100757405
28 0.060857960669 0.060103354371 -0.369706197426
cartesian coordinates (angstrom) at end:
1 0.07829702281967 1.27255252653025 5.64198780551041
2 -0.06847138646447 3.33767283840399 6.33312438300699
3 3.94323086939836 1.23541021615944 5.72155740194730
4 3.85405410346321 3.32198608263779 6.47716900769713
5 2.04084649293507 0.21960340063721 4.98270435463799
6 1.78398882023320 3.83254785325231 4.99222479448592
7 5.68615168370241 0.07550592432938 5.05138083162279
8 5.65442759597337 3.83799545670078 4.97115771393350
9 1.85052858828484 2.10060825632105 3.43697515312330
10 2.06257966240531 5.69823793762009 3.77696742240024
11 5.77580360157746 1.96965711659784 3.49813000000173
12 5.87406910334460 5.74550414694046 3.61016512669673
13 -0.06926595791309 2.01954937575657 2.19722965803872
14 0.15029169873699 5.82291145308064 2.34813498378788
15 3.89572918922012 1.91940985942938 2.04661735056793
16 3.92949878247294 5.82162151003564 2.34395339054333
17 -0.07863088454280 -0.07350282590336 1.04289634082520
18 0.02397772397817 4.01174037689187 0.93570767488784
19 3.75951331037347 -0.05416060466402 0.87425290973761
20 3.84715115082640 3.89941579827839 0.90233278594512
21 -2.32924299578937 1.08058529747094 -1.35586845467294
22 2.90745016359618 -0.66949235504343 -1.28080263270633
23 -0.98033348513785 4.38587188136898 -0.40470591230142
24 3.51045902555125 3.52463378906402 -0.74743456419407
25 1.72066486043046 -1.32476822726092 -2.55589717393237
26 4.77188661251867 -0.32078545242841 0.22643424445577
27 0.71897956943595 4.41000256086797 -3.78484426504051
28 5.24283545495656 4.29132641751347 0.04248456473863
cartesian forces (hartree/bohr) at end:
1 -0.00870687093501 -0.03701208675128 -0.01403898058616
2 -0.00479486991289 0.03102127847682 0.00268047784312
3 -0.01448078187247 -0.00312171227942 -0.00080416297485
4 -0.01132740158602 0.02563974817326 -0.01123796995258
5 -0.01103633319782 -0.01261602303526 -0.00946295255568
6 0.01723945442592 -0.01949640694017 0.02827567727008
7 0.03778355768192 -0.01059934931598 -0.01161074053355
8 0.00240679867965 -0.00909927434893 0.01012023184188
9 0.02641134534135 -0.01081497074819 -0.00505196926229
10 -0.00096360296332 0.03229298539631 -0.00199207879700
11 -0.03139479658569 -0.00293001123804 0.01702864393541
12 -0.01282392406611 0.00907844935370 0.02173352266601
13 0.01576747792624 -0.00543191345731 -0.03422625964211
14 0.01454542789481 -0.01859958053702 0.01850905502461
15 -0.01104905471343 0.00411154369089 0.01093879791581
16 -0.01768394094034 -0.01406778237615 -0.00596952661180
17 -0.00422264579411 0.03634655586625 -0.02514056141806
18 -0.01939568026154 0.00101359258551 -0.03424871728953
19 -0.06697714042932 0.00820023206827 0.00875066367375
20 0.00213058003535 0.00297651844589 -0.04594096950736
21 0.00242963737671 -0.00096580996512 0.00740856215908
22 -0.01005937234879 -0.00649973250254 -0.00191575387989
23 0.02887137985554 -0.01155989930612 0.03572646232454
24 -0.00013214739313 0.01376339525960 0.03832678097075
25 0.01171493929918 0.00028338366173 0.02038527420902
26 0.06328728235962 -0.01177583465017 -0.03850754910791
27 0.00645756140031 0.01377128919565 0.00766103087265
28 -0.00399687927663 -0.00390858472218 0.01260301141206
frms,max,avg= 2.0578442E-02 6.6977140E-02 -2.202E-04 -2.562E-04 2.091E-04
h/b
cartesian forces (eV/Angstrom) at end:
1 -0.44772526010318 -1.90323783267004 -0.72191333504759
2 -0.24656209962638 1.59517811604698 0.13783569877965
3 -0.74463166833910 -0.16052488347443 -0.04135171863314
4 -0.58247835063261 1.31844872923255 -0.57787959160146
5 -0.56751101382613 -0.64874192314258 -0.48660453634411
6 0.88648830038907 -1.00254545330022 1.45399363960247
7 1.94290845896737 -0.54504040140782 -0.59704822365888
8 0.12376255177180 -0.46790345292077 0.52040319278116
9 1.35812584692024 -0.55612810013929 -0.25978267840164
10 -0.04955045166150 1.66057190855329 -0.10243680010747
11 -1.61438518753039 -0.15066722057189 0.87564799020189
12 -0.65943262291361 0.46683258871739 1.11758255764110
13 0.81079623304318 -0.27932019248764 -1.75998485736234
14 0.74795590013076 -0.95642879007965 0.95177378153601
15 -0.56816518039512 0.21142405603259 0.56249554847305
16 -0.90934471364795 -0.72339438248846 -0.30696536963846
17 -0.21713715531163 1.86901486200302 -1.29277951678196
18 -0.99736587975130 0.05212102113081 -1.76113967590848
19 -3.44410269125701 0.42167284470814 0.44997717304514
20 0.10955881942198 0.15305871711405 -2.36237939847889
21 0.12493696467591 -0.04966394024569 0.38096354527636
22 -0.51727367213252 -0.33422965001120 -0.09851201546132
23 1.48462589509480 -0.59443386289211 1.83712837323795
24 -0.00679529148901 0.70774216920217 1.97084212079584
25 0.60240633908200 0.01457217232259 1.04825284142106
26 3.25436257952994 -0.60553770361748 -1.98013759121610
27 0.33206112496321 0.70814809167431 0.39394600720725
28 -0.20552777537282 -0.20098748728864 0.64807283864290
frms,max,avg= 1.0581859E+00 3.4441027E+00 -1.132E-02 -1.317E-02 1.075E-02
e/A
length scales= 7.215730269765 7.215730269765 28.855929092364 bohr
= 3.818400000000 3.818400000000 15.269900000000 angstroms
Fermi energy (hartree) = -0.00627
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 55, wtk= 0.50000, kpt= 0.2500 0.2500 0.0000 (reduced
coord)
-0.43785 -0.40079 -0.39753 -0.37414 -0.36565 -0.34794 -0.33970
-0.32436
-0.31360 -0.30859 -0.29377 -0.27579 -0.25102 -0.24168 -0.23187
-0.22152
-0.21659 -0.20387 -0.18094 -0.16796 -0.15672 -0.14618 -0.13815
-0.13324
-0.13096 -0.11850 -0.11597 -0.11323 -0.10773 -0.10176 -0.09767
-0.09395
-0.08945 -0.07828 -0.07402 -0.07066 -0.05993 -0.05489 -0.04919
-0.04477
-0.03406 -0.03085 -0.01471 -0.00650 -0.00279 0.00183 0.01450
0.02578
0.03666 0.04881 0.05778 0.06576 0.06945 0.07696 0.08166
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00001 2.00003
2.00007
2.00010 2.00053 2.00073 2.00103 2.00196 2.00377 2.00573
2.00819
2.01226 2.02884 2.03764 2.04521 2.06735 2.07089 2.06230
2.04159
1.91608 1.85285 1.34883 1.00993 0.85359 0.66513 0.23912
0.01928
-0.06229 -0.06516 -0.04603 -0.02882 -0.02226 -0.01222 -0.00801
kpt# 2, nband= 55, wtk= 0.50000, kpt= -0.2500 0.2500 0.0000 (reduced
coord)
-0.43790 -0.40130 -0.39631 -0.37485 -0.36631 -0.34694 -0.34032
-0.32524
-0.31303 -0.30697 -0.29452 -0.27477 -0.25158 -0.24225 -0.23127
-0.22406
-0.21659 -0.20268 -0.18329 -0.16403 -0.15381 -0.14812 -0.13859
-0.13443
-0.13052 -0.12255 -0.11639 -0.11294 -0.10399 -0.10103 -0.09672
-0.09226
-0.08906 -0.08090 -0.07571 -0.06840 -0.06242 -0.05602 -0.05092
-0.04376
-0.03258 -0.02919 -0.01787 -0.00776 -0.00123 0.00467 0.01622
0.02426
0.03718 0.04751 0.06118 0.06506 0.07010 0.07462 0.07932
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00001 2.00003
2.00006
2.00010 2.00031 2.00069 2.00106 2.00298 2.00408 2.00629
2.00956
2.01268 2.02407 2.03401 2.05044 2.06326 2.07081 2.06673
2.03470
1.88863 1.81515 1.46881 1.06313 0.78864 0.55572 0.19531
0.03999
-0.06383 -0.06719 -0.03830 -0.03018 -0.02121 -0.01488 -0.00993
,Min el dens= 1.6011E-06 el/bohr^3 at reduced coord. 0.6852 0.9074 0.6574
, next min= 1.6074E-06 el/bohr^3 at reduced coord. 0.6852 0.9074 0.6667
,Max el dens= 2.5041E-01 el/bohr^3 at reduced coord. 0.6296 0.9630 0.0185
, next max= 2.4072E-01 el/bohr^3 at reduced coord. 0.6111 0.9630 0.0185
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 3.27989357387448E+01
Hartree energy = 1.37386881667852E+02
XC energy =-3.71848458396504E+01
Ewald energy = 6.19403834444582E+01
PspCore energy = 4.24838685621700E-01
Loc. psp. energy=-3.07148270722566E+02
NL psp energy= 1.90567132985597E+01
>>>>> Internal E=-9.27253637269799E+01
-kT*entropy = 4.00249632744476E-03
>>>>>>>>> Etotal=-9.27213612306524E+01
Other information on the energy :
Total energy(eV)=-2.52307650981718E+03 ; Band energy (Ha)=
-1.5925393169E+01
--------------------------------------------------------------------------------
rms coord change= 7.1875E-02 atom, delta coord (reduced):
1 0.010252595697 0.006664308238 -0.001778208756
2 -0.008965978743 -0.006744705837 -0.005050171202
3 0.016345965509 0.001800712181 0.003432669929
4 0.004668722955 -0.008798806477 0.004383068354
5 0.017238436640 0.014833647452 0.003370128975
6 -0.016395765211 0.013716767177 -0.001119070175
7 -0.005427445566 -0.004035181941 0.007867635637
8 -0.009581553010 0.014430103057 -0.002498717753
9 -0.007682722045 0.014011026264 -0.000300022491
10 0.020084284308 -0.001509969405 0.005643095255
11 0.006312015710 -0.003136357420 0.003704905300
12 0.019179381854 0.004679299572 -0.005280505797
13 -0.009070023821 0.014659396575 0.005024027610
14 0.019679931219 0.011786242659 0.004270185468
15 0.010125862825 0.001546637786 -0.004839318415
16 0.014547818782 0.011617331198 0.003996339978
17 -0.010296313187 -0.009624820069 0.011329238621
18 0.003139760630 0.025316936006 0.004309633651
19 -0.007710911589 -0.007092054874 0.000285064718
20 0.003764816523 0.010608605473 0.002123968457
21 -0.154448632332 0.153235492864 -0.085209561951
22 0.230161911167 -0.075928247514 -0.080293627861
23 0.022064942773 0.061780073333 -0.022832015917
24 0.309242089022 -0.050994661150 -0.045276737355
25 -0.124133859623 -0.161733280017 -0.163797419060
26 -0.025699647481 -0.030266857584 0.018412773436
27 -0.255418681968 0.064939862708 -0.244191576408
28 0.036087944538 0.049399827176 0.006453734287
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.81738404E-05 sigma(3 2)= 2.30871796E-05
sigma(2 2)= 4.44405524E-05 sigma(3 1)= 6.13262885E-05
sigma(3 3)= 8.47134333E-05 sigma(2 1)= 2.08833603E-05
-Cartesian components of stress tensor (GPa) [Pressure= -1.8371E+00
GPa]
- sigma(1 1)= 1.71153313E+00 sigma(3 2)= 6.79248140E-01
- sigma(2 2)= 1.30748593E+00 sigma(3 1)= 1.80428134E+00
- sigma(3 3)= 2.49235476E+00 sigma(2 1)= 6.14409550E-01
== END DATASET(S)
==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.2157302698E+00 7.2157302698E+00 2.8855929092E+01 Bohr
amu 2.80855000E+01 1.00794000E+00
diecut 2.30000000E+00 Hartree
diemac 1.20000000E+01
diemix 5.00000000E-01
ecut 1.65371967E+01 Hartree
etotal -9.2721361231E+01
fcart -8.7068709350E-03 -3.7012086751E-02 -1.4038980586E-02
-4.7948699129E-03 3.1021278477E-02 2.6804778431E-03
-1.4480781872E-02 -3.1217122794E-03 -8.0416297485E-04
-1.1327401586E-02 2.5639748173E-02 -1.1237969953E-02
-1.1036333198E-02 -1.2616023035E-02 -9.4629525557E-03
1.7239454426E-02 -1.9496406940E-02 2.8275677270E-02
3.7783557682E-02 -1.0599349316E-02 -1.1610740534E-02
2.4067986797E-03 -9.0992743489E-03 1.0120231842E-02
2.6411345341E-02 -1.0814970748E-02 -5.0519692623E-03
-9.6360296332E-04 3.2292985396E-02 -1.9920787970E-03
-3.1394796586E-02 -2.9300112380E-03 1.7028643935E-02
-1.2823924066E-02 9.0784493537E-03 2.1733522666E-02
1.5767477926E-02 -5.4319134573E-03 -3.4226259642E-02
1.4545427895E-02 -1.8599580537E-02 1.8509055025E-02
-1.1049054713E-02 4.1115436909E-03 1.0938797916E-02
-1.7683940940E-02 -1.4067782376E-02 -5.9695266118E-03
-4.2226457941E-03 3.6346555866E-02 -2.5140561418E-02
-1.9395680262E-02 1.0135925855E-03 -3.4248717290E-02
-6.6977140429E-02 8.2002320683E-03 8.7506636737E-03
2.1305800354E-03 2.9765184459E-03 -4.5940969507E-02
2.4296373767E-03 -9.6580996512E-04 7.4085621591E-03
-1.0059372349E-02 -6.4997325025E-03 -1.9157538799E-03
2.8871379856E-02 -1.1559899306E-02 3.5726462325E-02
-1.3214739313E-04 1.3763395260E-02 3.8326780971E-02
1.1714939299E-02 2.8338366173E-04 2.0385274209E-02
6.3287282360E-02 -1.1775834650E-02 -3.8507549108E-02
6.4575614003E-03 1.3771289196E-02 7.6610308726E-03
-3.9968792766E-03 -3.9085847222E-03 1.2603011412E-02
ionmov 8
iprcel 45
iscf 3
kpt 2.50000000E-01 2.50000000E-01 0.00000000E+00
-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
mdftemp 7.00000000E+02
mditemp 7.00000000E+02
P mkmem 2
natom 28
nband 55
ngfft 54 54 108
nkpt 2
nline 5
nstep 60
nsym 1
ntime 10
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 2.000001 2.000009 2.000032 2.000068
2.000095 2.000531 2.000733 2.001027 2.001963 2.003773
2.005727 2.008193 2.012258 2.028843 2.037640 2.045213
2.067348 2.070890 2.062297 2.041591 1.916080 1.852845
1.348825 1.009927 0.853587 0.665134 0.239122 0.019283
-0.062286 -0.065160 -0.046027 -0.028820 -0.022258 -0.012218
-0.008005
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 2.000002 2.000006 2.000030 2.000057
2.000102 2.000311 2.000695 2.001064 2.002976 2.004076
2.006291 2.009563 2.012677 2.024071 2.034006 2.050444
2.063262 2.070806 2.066735 2.034701 1.888630 1.815149
1.468808 1.063134 0.788642 0.555720 0.195312 0.039985
-0.063826 -0.067192 -0.038303 -0.030182 -0.021211 -0.014877
-0.009928
occopt 6
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
spgroup 1
strten 5.8173840398E-05 4.4440552427E-05 8.4713433324E-05
2.3087179633E-05 6.1326288493E-05 2.0883360297E-05
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
vel -4.8201797662E-06 -1.0155590530E-04 -4.8005967405E-05
-2.6808839233E-05 8.3067557554E-05 -9.1801400864E-06
-1.5373096705E-05 -1.1390362427E-05 6.2731967540E-06
-2.1259966268E-05 5.5999206309E-05 -1.7228762981E-05
1.0507469931E-06 -5.5898476173E-06 -1.0385092229E-05
1.5772112332E-05 -3.4039824987E-05 7.8459308155E-05
9.2059294061E-05 -3.3084390800E-05 -5.3496029528E-06
-1.0407713385E-05 1.3009567706E-06 1.7533911368E-05
5.7251675148E-05 -6.4362495436E-06 -1.3699401336E-05
3.0679591029E-05 9.6070177305E-05 2.8138376503E-06
-7.3235572476E-05 -1.3415543372E-05 6.0348060140E-05
4.2635610570E-06 3.1594060217E-05 4.0811384657E-05
2.9854008351E-05 5.9604954372E-06 -8.1395793417E-05
5.4700159723E-05 -2.8670139458E-05 4.7221272646E-05
-2.3162262283E-05 1.6497343159E-05 -5.8041574546E-06
-2.5911965708E-05 -1.9599965008E-05 -1.5775177207E-05
-1.4681526525E-05 6.3476287569E-05 9.2968448325E-05
-1.2745072929E-04 5.9869688689E-05 -2.0873315345E-05
4.1177824610E-05 9.6609473924E-06 9.3998158288E-05
6.7601211573E-05 2.0343291543E-05 1.0438679588E-04
-1.5019436239E-03 5.6217071009E-04 -1.2701498390E-03
2.1344563429E-03 -1.2034794083E-03 -2.7885469225E-03
2.1026633325E-03 -6.7458894324E-04 2.3447451929E-03
2.8838487702E-03 4.1456352524E-04 1.6091858545E-04
-1.6794301006E-03 -5.5921107781E-04 -1.4639683063E-03
-2.2187093071E-04 9.2696949646E-05 -3.1306275414E-04
-2.5876593672E-03 8.3038917896E-04 -3.7411415671E-03
6.6096959000E-04 -2.8866577609E-05 -2.5880319019E-04
wtk 0.50000 0.50000
xangst 7.8297022820E-02 1.2725525265E+00 5.6419878055E+00
-6.8471386464E-02 3.3376728384E+00 6.3331243830E+00
3.9432308694E+00 1.2354102162E+00 5.7215574019E+00
3.8540541035E+00 3.3219860826E+00 6.4771690077E+00
2.0408464929E+00 2.1960340064E-01 4.9827043546E+00
1.7839888202E+00 3.8325478533E+00 4.9922247945E+00
5.6861516837E+00 7.5505924329E-02 5.0513808316E+00
5.6544275960E+00 3.8379954567E+00 4.9711577139E+00
1.8505285883E+00 2.1006082563E+00 3.4369751531E+00
2.0625796624E+00 5.6982379376E+00 3.7769674224E+00
5.7758036016E+00 1.9696571166E+00 3.4981300000E+00
5.8740691033E+00 5.7455041469E+00 3.6101651267E+00
-6.9265957913E-02 2.0195493758E+00 2.1972296580E+00
1.5029169874E-01 5.8229114531E+00 2.3481349838E+00
3.8957291892E+00 1.9194098594E+00 2.0466173506E+00
3.9294987825E+00 5.8216215100E+00 2.3439533905E+00
-7.8630884543E-02 -7.3502825903E-02 1.0428963408E+00
2.3977723978E-02 4.0117403769E+00 9.3570767489E-01
3.7595133104E+00 -5.4160604664E-02 8.7425290974E-01
3.8471511508E+00 3.8994157983E+00 9.0233278595E-01
-2.3292429958E+00 1.0805852975E+00 -1.3558684547E+00
2.9074501636E+00 -6.6949235504E-01 -1.2808026327E+00
-9.8033348514E-01 4.3858718814E+00 -4.0470591230E-01
3.5104590256E+00 3.5246337891E+00 -7.4743456419E-01
1.7206648604E+00 -1.3247682273E+00 -2.5558971739E+00
4.7718866125E+00 -3.2078545243E-01 2.2643424446E-01
7.1897956944E-01 4.4100025609E+00 -3.7848442650E+00
5.2428354550E+00 4.2913264175E+00 4.2484564739E-02
xcart 1.4795993023E-01 2.4047757662E+00 1.0661811803E+01
-1.2939216843E-01 6.3072875892E+00 1.1967870656E+01
7.4516264260E+00 2.3345869716E+00 1.0812176549E+01
7.2831067609E+00 6.2776439169E+00 1.2240075548E+01
3.8566409530E+00 4.1499028528E-01 9.4159466366E+00
3.3712502962E+00 7.2424658378E+00 9.4339376605E+00
1.0745269438E+01 1.4268551847E-01 9.5457263699E+00
1.0685319600E+01 7.2527603164E+00 9.3941266479E+00
3.4969922349E+00 3.9695743191E+00 6.4949417685E+00
3.8977106913E+00 1.0768109148E+01 7.1374340451E+00
1.0914687010E+01 3.7221125281E+00 6.6105076809E+00
1.1100381897E+01 1.0857429339E+01 6.8222233877E+00
-1.3089369086E-01 3.8163952341E+00 4.1521623070E+00
2.8401015081E-01 1.1003707948E+01 4.4373320448E+00
7.3618612595E+00 3.6271589731E+00 3.8675462935E+00
7.4256765425E+00 1.1001270309E+01 4.4294299788E+00
-1.4859083745E-01 -1.3890021103E-01 1.9707884702E+00
4.5311331633E-02 7.5810906327E+00 1.7682312469E+00
7.1044505534E+00 -1.0234871006E-01 1.6520985712E+00
7.2700620709E+00 7.3688279410E+00 1.7051618471E+00
-4.4016313614E+00 2.0420102766E+00 -2.5622200530E+00
5.4942845572E+00 -1.2651571998E+00 -2.4203662074E+00
-1.8525618068E+00 8.2880967143E+00 -7.6478333903E-01
6.6338061626E+00 6.6605925837E+00 -1.4124466294E+00
3.2515853545E+00 -2.5034491404E+00 -4.8299456852E+00
9.0175588398E+00 -6.0619665284E-01 4.2789870936E-01
1.3586744821E+00 8.3336970899E+00 -7.1523191205E+00
9.9075231751E+00 8.1094316804E+00 8.0284192275E-02
xred 1.0252595697E-02 1.6663426128E-01 3.6948426679E-01
-8.9659787430E-03 4.3705123067E-01 4.1474563573E-01
5.1634596551E-01 1.6177066522E-01 3.7469514548E-01
5.0466872296E-01 4.3499713003E-01 4.2417887528E-01
2.6723843664E-01 2.8755944982E-02 3.2630890540E-01
2.3360423479E-01 5.0185258921E-01 3.2693238296E-01
7.4457255443E-01 9.8871155889E-03 3.3080641207E-01
7.4041844699E-01 5.0256592509E-01 3.2555273538E-01
2.4231727795E-01 2.7506393467E-01 2.2508170670E-01
2.7008428431E-01 7.4615518773E-01 2.4734722705E-01
7.5631201571E-01 2.5791655099E-01 2.2908663449E-01
7.6917938185E-01 7.5234445670E-01 2.3642362600E-01
-9.0700238206E-03 2.6444968780E-01 1.4389286492E-01
1.9679931219E-02 7.6248054854E-01 1.5377540022E-01
5.1012586282E-01 2.5133692901E-01 1.3402951889E-01
5.1454781878E-01 7.6231163708E-01 1.5350155473E-01
-1.0296313187E-02 -9.6248200691E-03 6.8297522631E-02
3.1397606299E-03 5.2531693601E-01 6.1277917661E-02
4.9228908841E-01 -7.0920548743E-03 5.7253348728E-02
5.0376481652E-01 5.1060860547E-01 5.9092252467E-02
-3.0500248740E-01 1.4149713198E-01 -8.8793538574E-02
3.8071576624E-01 -8.7666608402E-02 -8.3877604484E-02
-1.2836966860E-01 5.7430754784E-01 -2.6503507705E-02
4.5967670039E-01 4.6153281336E-01 -4.8948229143E-02
2.2531228531E-01 -1.7347164090E-01 -1.6738139568E-01
6.2485420759E-01 -4.2005218472E-02 1.4828796813E-02
9.4146706662E-02 5.7746733722E-01 -2.4786306820E-01
6.8652255591E-01 5.6192730169E-01 2.7822424992E-03
znucl 14.00000 1.00000
================================================================================
- Total cpu time (s,m,h): 18283.8 304.73 5.079
- Total wall clock time (s,m,h): 18333.1 305.55 5.093
- 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) 5810.339 31.8 5821.103 31.8 98453
- projbd 4467.275 24.4 4457.058 24.3 163246
- nonlop(apply) 2882.078 15.8 2885.458 15.7 98453
- dielmt 1082.167 5.9 1082.219 5.9 22
- vtowfk(ssdiag) 708.097 3.9 713.181 3.9 -1
- cgwf-O(npw) 565.817 3.1 558.119 3.0 -1
- fourwf(r->G) 559.811 3.1 557.212 3.0 67760
- nonlop(forces) 532.309 2.9 529.792 2.9 14410
- fourwf(den) 408.060 2.2 410.399 2.2 12019
- fourwf(G->r) 135.180 0.7 133.216 0.7 8888
- getghc-other 97.788 0.5 104.645 0.6 -1
- 40 others 246.722 1.3 288.750 1.6
- subtotal 17495.642 95.7 17541.152 95.7
================================================================================
Calculation completed.
Delivered 3 WARNINGs and 1 COMMENTs to log file.
+Overall time at end (sec) : cpu= 18283.8 wall= 18333.1
- Question about finite T calculation, Prasenjit Sen, 07/13/2004
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