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- From: Prasenjit Sen <prasen@mri.ernet.in>
- To: forum@abinit.org
- Subject: nose thermostat
- Date: Wed, 3 Nov 2004 17:37:02 +0530 (IST)
Dear Abinit users,
I am writing this requesting help on a problem we are
having regarding finite T MD calculations using Nose thermostat
(ionmov=8). The system is a Si(100) slab+1 monolayer of As+1 Si adatom.
We are using version 4.2.4.
The specific problem we have is the following. We do not see the
temperature of the system approaching that of the bath. If I understand
the relevant protion of the file moldyn.f correctly, the parameter TKA
should go to 1 if the temp. of the system is same as that of the
bath, apart from some fluctuations. We find TKA starts from a value ~1
and finally tends to 0 (~10^{-3} or 10^{-4}) in the 100 ion moves we have
tested.
How the system temp. approaches the bath temp. and whether it
equilibriates should depend on the parameter noseinert. We tried
experimenting with its value. We used i) the default value ii) twice
that value iii) half that value. In each case, we get qualitatively the
same behaviour.
The precise questions I would like to ask are:
Is there a systematic way one can choose the parameter noseinert?
Could we be making some other mistake?
I include one of the input files below. I provide parts of the
corresponding output file (first and last 10 ion steps) as an attachment.
Thanks in advance
Prasenjit Sen
=======================================================================
Harish-Chandra Research Institute Phone: +91-532-2274307
Chhatnag Road, Jhunsi
Allahabad, UP 211019
INDIA Fax: +91-532-2568036
=======================================================================
==== basic input variables ===
acell 3.818400000 3.818400000 17.269900000 angstrom
chkprim 0
diecut 2.3
diemac 12.0
diemix 0.5
ecut 450.0 eV
iprcel 45
iscf 3
ixc 1
kptopt 1
natom 33
nband 75
nline 5
kptrlatt
2 0 0
0 2 0
0 0 1
nstep 60
shiftk
0.500 0.500 0.000
ntypat 3
occopt 6
rprim
2.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 2.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 1.0000000000000000
toldff 5.0d-6
typat 2 4*1 20*2 8*3
xangst
5.7276000000E+00 2.8638000000E+00 7.9711976241E+00
1.7524685661E-01 1.8549072766E+00 7.6691474629E+00
6.6891420185E-01 5.7039049872E+00 7.6654257382E+00
3.1494857982E+00 5.7039049872E+00 7.6654257382E+00
3.6431531434E+00 1.8549072766E+00 7.6691474629E+00
9.8475939254E-02 -6.6183069912E-02 6.2390855253E+00
8.7792496689E-02 3.8267331029E+00 6.2682675464E+00
3.7199240608E+00 -6.6183069912E-02 6.2390855253E+00
3.7306075034E+00 3.8267331029E+00 6.2682675464E+00
1.9092000000E+00 2.3367058467E-02 4.7978132261E+00
1.9092000000E+00 3.7273547655E+00 4.8078458067E+00
5.7276000000E+00 -9.1961825393E-02 5.0015326306E+00
5.7276000000E+00 3.8684819347E+00 4.9845256115E+00
1.9092000000E+00 1.8809532641E+00 3.4192327957E+00
1.9092000000E+00 5.6954054862E+00 3.5519091924E+00
5.7276000000E+00 1.8876796034E+00 3.6868494911E+00
5.7276000000E+00 5.7177065950E+00 3.5424099144E+00
-7.6840337017E-02 1.9057579265E+00 2.2000672572E+00
1.7529784655E-02 5.7224907097E+00 2.1949146807E+00
3.8952403371E+00 1.9057579265E+00 2.2000672572E+00
3.8008702154E+00 5.7224907097E+00 2.1949146807E+00
2.0000054413E-11 2.1196377986E-16 8.6990000000E-01
2.0000054413E-11 3.8184000000E+00 8.6990000000E-01
3.8184000000E+00 2.1196377986E-16 8.6990000000E-01
3.8184000000E+00 3.8184000000E+00 8.6990000000E-01
-1.1334383567E+00 -8.8241145744E-02 -7.8463712469E-02
1.1598748425E+00 8.2636121282E-02 -3.9011385386E-02
-1.1313208042E+00 3.8836941328E+00 -8.2146612951E-02
1.1614125639E+00 3.7259817591E+00 -3.6273366654E-02
2.6585251575E+00 8.2636121282E-02 -3.9011385386E-02
4.9518383568E+00 -8.8241145744E-02 -7.8463712469E-02
2.6569874361E+00 3.7259817591E+00 -3.6273366654E-02
4.9497208043E+00 3.8836941328E+00 -8.2146612951E-02
zatnum 33.0 14.0 1.0
tsmear 0.06 Ha
=== geometry optimization variables ===
#amu use defaults
dtion 100
ionmov 8
mditemp 1100
noseinert 1.0d5
ntime 100
nsym 1
========================================
Version 4.2.4 of ABINIT
(sequential version, prepared for a P6/Linux computer)
Copyright (C) 1998-2003 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~ABINIT/Infos/copyright or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~ABINIT/Infos/contributors.
Please read ~ABINIT/Infos/acknowledgments.htm for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
Starting date : Sat 18 Sep 2004.
- input file -> molecularD.in
- output file -> molecularD.out
- root for input files -> molecularDI
- root for output files -> molecularDO
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 = 75 mffmem =
1
P mgfft = 120 mkmem = 2 mpssoang= 3 mpw =
21837
mqgrid = 1201 natom = 33 nfft = 349920 nkpt =
2
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 1 n1xccc = 2501 ntypat = 3 occopt =
6
For the susceptibility and dielectric matrices, or tddft :
mgfft = 72 nbnd_in_blk= 10 nfft = 73728 npw =
1099
================================================================================
P This job should need less than 148.995 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 49.983 Mbytes ; DEN or POT disk file : 2.672 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 7.2157302698E+00 7.2157302698E+00 3.2635381360E+01 Bohr
amu 7.49215900E+01 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 1.10000000E+03
mditemp 1.10000000E+03
P mkmem 2
natom 33
nband 75
ngfft 54 54 120
nkpt 2
nline 5
nstep 60
nsym 1
ntime 100
ntypat 3
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 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 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 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 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
occopt 6
prtcml 1
prtden 1
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
tsmear 6.00000000E-02 Hartree
typat 2 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
2 2 2 2 2 3 3 3 3 3 3 3 3
wtk 0.50000 0.50000
xangst 5.7276000000E+00 2.8638000000E+00 7.9711976241E+00
1.7524685661E-01 1.8549072766E+00 7.6691474629E+00
6.6891420185E-01 5.7039049872E+00 7.6654257382E+00
3.1494857982E+00 5.7039049872E+00 7.6654257382E+00
3.6431531434E+00 1.8549072766E+00 7.6691474629E+00
9.8475939254E-02 -6.6183069912E-02 6.2390855253E+00
8.7792496689E-02 3.8267331029E+00 6.2682675464E+00
3.7199240608E+00 -6.6183069912E-02 6.2390855253E+00
3.7306075034E+00 3.8267331029E+00 6.2682675464E+00
1.9092000000E+00 2.3367058467E-02 4.7978132261E+00
1.9092000000E+00 3.7273547655E+00 4.8078458067E+00
5.7276000000E+00 -9.1961825393E-02 5.0015326306E+00
5.7276000000E+00 3.8684819347E+00 4.9845256115E+00
1.9092000000E+00 1.8809532641E+00 3.4192327957E+00
1.9092000000E+00 5.6954054862E+00 3.5519091924E+00
5.7276000000E+00 1.8876796034E+00 3.6868494911E+00
5.7276000000E+00 5.7177065950E+00 3.5424099144E+00
-7.6840337017E-02 1.9057579265E+00 2.2000672572E+00
1.7529784655E-02 5.7224907097E+00 2.1949146807E+00
3.8952403371E+00 1.9057579265E+00 2.2000672572E+00
3.8008702154E+00 5.7224907097E+00 2.1949146807E+00
2.0000054413E-11 2.1196377986E-16 8.6990000000E-01
2.0000054413E-11 3.8184000000E+00 8.6990000000E-01
3.8184000000E+00 2.1196377986E-16 8.6990000000E-01
3.8184000000E+00 3.8184000000E+00 8.6990000000E-01
-1.1334383567E+00 -8.8241145744E-02 -7.8463712469E-02
1.1598748425E+00 8.2636121282E-02 -3.9011385386E-02
-1.1313208042E+00 3.8836941328E+00 -8.2146612951E-02
1.1614125639E+00 3.7259817591E+00 -3.6273366654E-02
2.6585251575E+00 8.2636121282E-02 -3.9011385386E-02
4.9518383568E+00 -8.8241145744E-02 -7.8463712469E-02
2.6569874361E+00 3.7259817591E+00 -3.6273366654E-02
4.9497208043E+00 3.8836941328E+00 -8.2146612951E-02
xcart 1.0823595405E+01 5.4117977023E+00 1.5063380469E+01
3.3116856482E-01 3.5052667566E+00 1.4492588386E+01
1.2640646486E+00 1.0778818320E+01 1.4485555345E+01
5.9516656213E+00 1.0778818320E+01 1.4485555345E+01
6.8845617050E+00 3.5052667566E+00 1.4492588386E+01
1.8609255597E-01 -1.2506787684E-01 1.1790162969E+01
1.6590377536E-01 7.2314775521E+00 1.1845308997E+01
7.0296377139E+00 -1.2506787684E-01 1.1790162969E+01
7.0498264946E+00 7.2314775521E+00 1.1845308997E+01
3.6078651349E+00 4.4157341058E-02 9.0665530390E+00
3.6078651349E+00 7.0436797108E+00 9.0855118688E+00
1.0823595405E+01 -1.7378266477E-01 9.4515269217E+00
1.0823595405E+01 7.3103714106E+00 9.4193883133E+00
3.6078651349E+00 3.5544865399E+00 6.4614135720E+00
3.6078651349E+00 1.0762756591E+01 6.7121356262E+00
1.0823595405E+01 3.5671974790E+00 6.9671358352E+00
1.0823595405E+01 1.0804899579E+01 6.6941845923E+00
-1.4520719300E-01 3.6013605586E+00 4.1575245923E+00
3.3126492185E-02 1.0813940245E+01 4.1477876338E+00
7.3609374629E+00 3.6013605586E+00 4.1575245923E+00
7.1826037777E+00 1.0813940245E+01 4.1477876338E+00
3.7794625504E-11 4.0055349425E-16 1.6438727639E+00
3.7794625504E-11 7.2157302698E+00 1.6438727639E+00
7.2157302698E+00 4.0055349425E-16 1.6438727639E+00
7.2157302698E+00 7.2157302698E+00 1.6438727639E+00
-2.1418880838E+00 -1.6675159920E-01 -1.4827492802E-01
2.1918458020E+00 1.5615963799E-01 -7.3720834484E-02
-2.1378864895E+00 7.3391182989E+00 -1.5523460131E-01
2.1947516743E+00 7.0410851047E+00 -6.8546728931E-02
5.0238844678E+00 1.5615963799E-01 -7.3720834484E-02
9.3576183538E+00 -1.6675159920E-01 -1.4827492802E-01
5.0209785955E+00 7.0410851047E+00 -6.8546728931E-02
9.3536167595E+00 7.3391182989E+00 -1.5523460131E-01
xred 7.5000000000E-01 3.7500000000E-01 4.6156593982E-01
2.2947681831E-02 2.4289064485E-01 4.4407596239E-01
8.7590902191E-02 7.4689725896E-01 4.4386045884E-01
4.1240909782E-01 7.4689725896E-01 4.4386045884E-01
4.7705231817E-01 2.4289064485E-01 4.4407596239E-01
1.2894921859E-02 -8.6663353646E-03 3.6126934871E-01
1.1495979558E-02 5.0109117731E-01 3.6295911073E-01
4.8710507815E-01 -8.6663353646E-03 3.6126934871E-01
4.8850402045E-01 5.0109117731E-01 3.6295911073E-01
2.5000000000E-01 3.0597970966E-03 2.7781360784E-01
2.5000000000E-01 4.8807809102E-01 2.7839453655E-01
7.5000000000E-01 -1.2041931882E-02 2.8960982001E-01
7.5000000000E-01 5.0655797385E-01 2.8862504192E-01
2.5000000000E-01 2.4630123404E-01 1.9798799042E-01
2.5000000000E-01 7.4578429266E-01 2.0567051300E-01
7.5000000000E-01 2.4718201385E-01 2.1348412504E-01
7.5000000000E-01 7.4870450909E-01 2.0512046476E-01
-1.0061850123E-02 2.4954927804E-01 1.2739316714E-01
2.2954358704E-03 7.4933096450E-01 1.2709481124E-01
5.1006185013E-01 2.4954927804E-01 1.2739316714E-01
4.9770456414E-01 7.4933096450E-01 1.2709481124E-01
2.6189050928E-12 2.7755575615E-17 5.0370876496E-02
2.6189050928E-12 5.0000000000E-01 5.0370876496E-02
5.0000000000E-01 2.7755575615E-17 5.0370876496E-02
5.0000000000E-01 5.0000000000E-01 5.0370876496E-02
-1.4841797045E-01 -1.1554727863E-02 -4.5433796646E-03
1.5187969339E-01 1.0820778504E-02 -2.2589236409E-03
-1.4814068775E-01 5.0854993358E-01 -4.7566351253E-03
1.5208105016E-01 4.8789830284E-01 -2.1003808160E-03
3.4812030661E-01 1.0820778504E-02 -2.2589236409E-03
6.4841797046E-01 -1.1554727863E-02 -4.5433796646E-03
3.4791894984E-01 4.8789830284E-01 -2.1003808160E-03
6.4814068776E-01 5.0854993358E-01 -4.7566351253E-03
znucl 33.00000 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 32.6353814 G(3)= 0.0000000 0.0000000
0.0306416
Unit cell volume ucvol= 6.7968747E+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 54 120
ecut(hartree)= 16.537 => boxcut(ratio)= 2.00861
--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is 33as.pspnc
- pspatm: opening atomic psp file 33as.pspnc
Troullier-Martins psp for element As Thu Oct 27 17:37:14 EDT 1994
33.00000 5.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.772 10.829 1 2.5306160 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 2.745 5.580 0 2.5306160 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2.05731715564010 0.36322996461007 2.76014815959125
rchrg,fchrg,qchrg
pspatm: epsatm= 27.20579911
--- l ekb(1:nproj) -->
0 0.838751
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 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 3 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
1.55982802E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 75 bands with npw= 21837 for ikpt= 1
P newkpt: treating 75 bands with npw= 21837 for ikpt= 2
setup2: Arith. and geom. avg. npw (full set) are 21837.000 21837.000
================================================================================
MOLDYN STEP NUMBER 0
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -128.48477186494 -1.285E+02 4.674E-03 6.131E+03 5.460E-02
5.460E-02
ETOT 2 -128.73499117068 -2.502E-01 6.527E-04 9.410E+02 3.554E-02
1.934E-02
ETOT 3 -128.74299858753 -8.007E-03 2.860E-04 2.008E+01 2.715E-02
8.101E-03
ETOT 4 -128.74611054396 -3.112E-03 1.112E-04 4.897E+00 1.882E-03
6.219E-03
ETOT 5 -128.74615144666 -4.090E-05 3.084E-05 1.270E+00 1.041E-03
5.470E-03
ETOT 6 -128.74700635071 -8.549E-04 1.888E-05 3.149E-02 6.733E-04
5.186E-03
ETOT 7 -128.74678565502 2.207E-04 5.962E-06 6.403E-03 4.622E-05
5.197E-03
ETOT 8 -128.74681261563 -2.696E-05 3.637E-06 2.982E-04 3.452E-05
5.212E-03
ETOT 9 -128.74677144647 4.117E-05 1.233E-06 3.453E-05 2.357E-05
5.215E-03
ETOT 10 -128.74680866742 -3.722E-05 9.676E-07 4.297E-06 1.170E-05
5.220E-03
ETOT 11 -128.74679245636 1.621E-05 5.027E-07 1.402E-06 4.883E-06
5.221E-03
ETOT 12 -128.74681151814 -1.906E-05 4.352E-07 1.128E-07 4.564E-06
5.224E-03
At SCF step 12, forces are converged :
for the second time, max diff in force= 4.564E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.27864250E-05 sigma(3 2)= -5.98847615E-06
sigma(2 2)= 1.11261970E-04 sigma(3 1)= 3.58972833E-10
sigma(3 3)= 5.32264837E-05 sigma(2 1)= 6.45497133E-09
prt_cml2 : about to open file molecularDO_TIM0_CML.xml
Rescaling or initializing velocities to initial temperature
--- Scaling factor : 1.59513992694562E+00 Asked T (K)
1.10000000000000E+03
--- Effective temperature 1.10000000000000E+03
converged velocities for T=3.4834966E-03
Cartesian coordinates (bohr)
1.08480074650162E+01 5.45251234804198E+00 1.50663447458731E+01
3.21242251548064E-01 3.48530454294535E+00 1.44823416238001E+01
1.28857054523031E+00 1.07866366709840E+01 1.44960530566966E+01
5.96069669580258E+00 1.07600161755357E+01 1.45029593087748E+01
6.90819268897831E+00 3.52630569936103E+00 1.45015053651311E+01
1.45744309355718E-01 -9.16422519964008E-02 1.17666747508162E+01
1.38003704950635E-01 7.22708631619106E+00 1.18802948971274E+01
7.01016127233230E+00 -9.69167032111675E-02 1.17733907009541E+01
7.02193946417300E+00 7.26839757053029E+00 1.18464109765559E+01
3.64870346691684E+00 2.04040284612328E-02 9.09317354627595E+00
3.63470449795375E+00 7.04370099844268E+00 9.09098894123549E+00
1.08646789146676E+01 -1.70811007966554E-01 9.41993990880726E+00
1.07974564766983E+01 7.34125014399944E+00 9.45863852928459E+00
3.64642141131392E+00 3.58716564521763E+00 6.47627255126734E+00
3.63875241947654E+00 1.07595463511245E+01 6.69421478930063E+00
1.08629487813621E+01 3.59894659901673E+00 6.99085823731829E+00
1.08009315031270E+01 1.07852544055252E+01 6.71918669793491E+00
-1.22077091289927E-01 3.63950078450359E+00 4.15316757852443E+00
1.04222450046583E-02 1.08074154077312E+01 4.12203097620615E+00
7.34177073587543E+00 3.60765297567077E+00 4.12684280223915E+00
7.16181408369134E+00 1.08463927148605E+01 4.13440049177653E+00
1.69164111014543E-02 -2.27490607381682E-02 1.63626838477103E+00
3.78932702130534E-02 7.24568741386286E+00 1.65274033075201E+00
7.25762169386888E+00 -8.75618642453859E-03 1.66306942194244E+00
7.20341187982525E+00 7.17697870569652E+00 1.60310047403095E+00
-2.15792902858831E+00 -2.39769900614057E-01 5.54092271660590E-02
2.01137684457936E+00 1.84171066111275E-01 -2.02249641433514E-01
-2.06397680642714E+00 7.49934849927068E+00 -7.00402569941813E-02
2.05139391487423E+00 6.92337252489979E+00 -2.85287221470724E-01
5.20235592596801E+00 2.95237589060179E-01 -1.57894170334924E-01
9.16457484870348E+00 -2.68123750201843E-01 -1.32984796616642E-02
5.08625236463816E+00 7.04185044559881E+00 -7.50952900424291E-02
9.46226742547854E+00 7.21625376274905E+00 -3.30785209524895E-01
Velocities (bohr/(atomic time unit))
2.44122017144766E-04 4.07737199408073E-04 2.77386901296731E-05
-9.82397740773275E-05 -1.99062707979974E-04 -1.02994594430980E-04
2.44668099663442E-04 7.82972823409067E-05 1.04084686191552E-04
9.06947181469540E-05 -1.87901510761874E-04 1.73145854513176E-04
2.35284057836644E-04 2.10939060217206E-04 8.86387465581547E-05
-4.05465978963851E-04 3.32775195649928E-04 -2.34589207720551E-04
-2.80193050818099E-04 -4.55837032034541E-05 3.51218501995513E-04
-1.92773477527080E-04 2.80004158699137E-04 -1.67432559723801E-04
-2.77673018919925E-04 3.67517753045413E-04 1.23851322085021E-05
4.08368082365331E-04 -2.36579736004278E-04 2.65205382467538E-04
2.68390866540088E-04 1.33180731125699E-06 5.14623445994486E-05
4.10821390089849E-04 3.10144295125279E-05 -3.16721235380263E-04
-2.61381075205176E-04 3.08947250418367E-04 3.92028898486532E-04
3.85552210527987E-04 3.27498365010913E-04 1.47240776053753E-04
3.08865711801703E-04 -3.40931852668797E-05 -1.79148272347760E-04
3.93533397099086E-04 3.16817722922917E-04 2.37050304539300E-04
-2.26629837743022E-04 -1.95430385407631E-04 2.48435188315412E-04
2.31995420098220E-04 3.81762752183180E-04 -4.34750325118037E-05
-2.27646920814280E-04 -6.46382857872040E-05 -2.57463788947556E-04
-1.92367459968571E-04 6.32904498250400E-05 -3.06712607797889E-04
-2.07297509235806E-04 3.25124848197281E-04 -1.33753243215005E-04
1.64067234924686E-04 -2.28081665620552E-04 -7.14286354509961E-05
3.74074420265804E-04 2.98129357251238E-04 9.32982307842424E-05
4.24005739180775E-04 -8.81475295302582E-05 1.96573191122641E-04
-1.18329138217219E-04 -3.88945478599050E-04 -4.03086844635684E-04
-1.28317400318542E-04 -7.21020938773197E-04 2.02315975769282E-03
-1.83892427698955E-03 2.83658264838699E-04 -1.30098663387043E-03
7.67692751106909E-04 1.60491492091735E-03 8.38422715333234E-04
-1.47135129540022E-03 -1.16956650957615E-03 -2.18093687625956E-03
1.81898249596701E-03 1.39429748223787E-03 -8.57442408056254E-04
-1.96244484120817E-03 -1.00455291276983E-03 1.33609854366799E-03
6.90562573337683E-04 1.51849877650407E-05 -7.90671226830568E-05
1.05790066302420E-03 -1.22596586474769E-03 -1.76896576660539E-03
Cartesian forces (hart/bohr); max,rms= 5.22358E-03 1.77764E-03 (free atoms)
7.32862403543522E-06 6.14704576632802E-04 -1.94898474864250E-03
2.78896402612426E-03 1.51527105852692E-03 -1.44604339652241E-03
-1.05191814566496E-03 3.15790867602625E-04 -2.43095923432447E-03
1.05464062570261E-03 3.15512487214367E-04 -2.43021502966334E-03
-2.78677666299369E-03 1.51486359193108E-03 -1.44485096601053E-03
-2.04075597813262E-03 -1.50848412985638E-03 2.94333961987952E-04
-1.22763557233575E-03 -1.71244549348636E-03 1.40049981891353E-03
2.03394633757227E-03 -1.53691514479012E-03 2.93030209539451E-04
1.21925213301958E-03 -1.71384564946822E-03 1.39831232441395E-03
-5.76437549690861E-06 9.70509424956660E-04 -1.01722794464964E-03
3.63568467402909E-06 1.14574383596349E-03 -3.38632513189520E-03
-4.14083618542951E-06 1.32967259971331E-03 -8.79107755024930E-04
2.10351399545060E-06 1.71187116515120E-04 -4.75144541675664E-04
-1.51774421381961E-06 7.32130677702527E-04 -1.37775767036955E-03
1.36236279033289E-07 -2.03926133437335E-03 5.72189698173010E-05
9.10202019557138E-06 -6.81963851171503E-04 -1.72163879302596E-04
3.93720138964170E-06 1.04108332441279E-03 -1.61784000735326E-03
7.16612499284306E-04 3.78319142317167E-04 9.63343233162261E-05
-6.24400736781745E-04 6.23134362729483E-04 9.90448743806248E-05
-7.21582796760303E-04 3.76571029013859E-04 1.00423861118541E-04
6.08783711957808E-04 6.22349300943673E-04 1.17783667587692E-04
-5.21491517195699E-03 -6.10699930155245E-04 4.72389729402908E-03
-4.96555081865373E-03 -1.46941708269387E-03 4.73544955551450E-03
5.22357662297408E-03 -6.01806633232334E-04 4.72160427276753E-03
4.96810761613570E-03 -1.47343103463654E-03 4.73730546141831E-03
1.17918335111817E-03 3.36057618197924E-04 -5.01018982145496E-04
-1.25962096298980E-03 1.30476887620702E-04 -5.78003830295262E-04
1.05148501277056E-03 9.74051402763610E-05 -4.96124576473022E-04
-1.38935158606157E-03 2.76771791040618E-04 -4.99147570403427E-04
1.26082413941983E-03 1.30481287847592E-04 -5.78005637461167E-04
-1.17796833790256E-03 3.36052133995932E-04 -5.01030423957169E-04
1.39055724712915E-03 2.76777889069409E-04 -4.99151486365128E-04
-1.05027687764762E-03 9.74041396395225E-05 -4.96135782269926E-04
At the end of Moldyn step 0, ham= -1.28573907851713E+02 Ha.
At the end of Moldyn step 0, POT.En.= -1.28746811518141E+02 Ha.
KIN+POT.En.= -1.28573907862785E+02 Ha.
TEMP TKA = 1.10000000000000E+03 1.00272901719260E+00
EKIN = 1.72903655355878E-01
MOLDYN STEP NUMBER 1
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -128.72010921658 -1.287E+02 4.992E-05 8.080E+01 4.604E-02
4.081E-02
ETOT 2 -128.73121551391 -1.111E-02 1.373E-05 1.204E+01 1.041E-02
3.753E-02
ETOT 3 -128.73312638792 -1.911E-03 1.529E-05 2.602E-01 7.971E-03
4.400E-02
ETOT 4 -128.73285246279 2.739E-04 8.261E-06 5.834E-02 1.162E-03
4.516E-02
ETOT 5 -128.73268357061 1.689E-04 2.352E-06 3.289E-03 7.668E-04
4.593E-02
ETOT 6 -128.73268471938 -1.149E-06 3.685E-06 6.183E-04 6.606E-05
4.597E-02
ETOT 7 -128.73270318579 -1.847E-05 1.170E-06 4.235E-05 3.663E-05
4.600E-02
ETOT 8 -128.73270681713 -3.631E-06 2.017E-06 9.093E-06 7.991E-06
4.599E-02
ETOT 9 -128.73271999522 -1.318E-05 6.259E-07 1.153E-06 7.050E-06
4.599E-02
ETOT 10 -128.73271693328 3.062E-06 1.132E-06 3.548E-07 5.812E-06
4.599E-02
ETOT 11 -128.73272427773 -7.344E-06 3.417E-07 5.659E-08 5.273E-06
4.598E-02
ETOT 12 -128.73271973137 4.546E-06 6.361E-07 2.426E-08 4.685E-06
4.598E-02
ETOT 13 -128.73272478799 -5.057E-06 1.885E-07 4.519E-09 3.978E-06
4.598E-02
At SCF step 13, forces are converged :
for the second time, max diff in force= 3.978E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.96688827E-06 sigma(3 2)= -6.03269837E-06
sigma(2 2)= 1.09520738E-04 sigma(3 1)= -8.14873537E-06
sigma(3 3)= 4.28225484E-05 sigma(2 1)= -2.15365689E-06
prt_cml2 : about to open file molecularDO_TIM1_CML.xml
converged velocities for T=3.4834966E-03
Cartesian coordinates (bohr)
1.08724198080763E+01 5.49334514220529E+00 1.50689282069387E+01
3.11520610008002E-01 3.46545421499572E+00 1.44719894666518E+01
1.31299826851971E+00 1.07944777761838E+01 1.45063722823475E+01
5.96980456490176E+00 1.07412380175632E+01 1.45201845160118E+01
6.93161851652767E+00 3.54745456863516E+00 1.45103161348496E+01
1.04999360177955E-01 -5.85128377058581E-02 1.17432451273851E+01
1.09865165191778E-01 7.22236081145100E+00 1.19155526972416E+01
6.99108301839081E+00 -6.90670450960162E-02 1.17566764569845E+01
6.99429189079371E+00 7.30498110270077E+00 1.18477860232842E+01
3.68953875135552E+00 -3.15860614289993E-03 9.11959411552771E+00
3.66154330819047E+00 7.04394607222352E+00 9.09580433770458E+00
1.09057596826653E+01 -1.67579778865750E-01 9.38818267462867E+00
1.07713191896063E+01 7.37216086068851E+00 9.49779409294866E+00
3.68497557698805E+00 3.61998621285643E+00 6.49086172720566E+00
3.66963827724279E+00 1.07559379534972E+01 6.67630597172385E+00
1.09023020840672E+01 3.63056102359967E+00 7.01454589607380E+00
1.07782694370988E+01 1.07658135015839E+01 6.74387162996651E+00
-9.88081089806975E-02 3.67771310907126E+00 4.14882958581293E+00
-1.24028919782907E-02 1.08010125880842E+01 4.09629487605670E+00
7.32246397092838E+00 3.61401864859963E+00 4.09618207075571E+00
7.14114427583711E+00 1.08789652148811E+01 4.12103698520321E+00
3.28134470227318E-02 -4.56163331241099E-02 1.62958703680790E+00
7.48148840909555E-02 7.27535614121515E+00 1.66253241005495E+00
7.30053141760106E+00 -1.76295059060512E-02 1.68318740212263E+00
7.19206444212146E+00 7.13794117404510E+00 1.56325539497096E+00
-2.16755156390846E+00 -3.10955786954230E-01 2.56357023521412E-01
1.82406094655214E+00 2.12891290960221E-01 -3.33918161258485E-01
-1.98434793932417E+00 7.66010128309226E+00 1.24499417600281E-02
1.90048141518627E+00 6.80717180276992E+00 -5.04734104183283E-01
5.38768096700826E+00 4.35019134440056E-01 -2.45209316095649E-01
8.96512938555699E+00 -3.67662181753557E-01 1.18944780716447E-01
5.15909111016613E+00 7.04412210223816E+00 -8.43601534679828E-02
9.56519689210427E+00 7.09392512595925E+00 -5.09027754627697E-01
Velocities (bohr/(atomic time unit))
2.43567609314739E-04 4.08377440094985E-04 2.42203118130325E-05
-9.60995132727452E-05 -1.97663756352929E-04 -1.03550596597719E-04
2.43338924138538E-04 7.89260622607049E-05 1.01854217207976E-04
9.14529430420780E-05 -1.86136794652998E-04 1.71178092675331E-04
2.33364986486719E-04 2.12485972281818E-04 8.71786755461869E-05
-4.01610614002013E-04 3.25864933604060E-04 -2.32356988574969E-04
-2.78402708005597E-04 -4.72963885130352E-05 3.51161258480269E-04
-1.79712559262928E-04 2.75141455598445E-04 -1.61919690402719E-04
-2.73738240427059E-04 3.61090510566045E-04 1.71532777224881E-05
4.00589446097513E-04 -2.31034341709028E-04 2.57045442187368E-04
2.62822804400093E-04 6.63804913490880E-06 4.60328960359116E-05
4.02818832665226E-04 3.50332372557662E-05 -3.17694896754306E-04
-2.60187557337985E-04 3.06150304688175E-04 3.90936203590215E-04
3.82443515861093E-04 3.22948973856127E-04 1.45087134602632E-04
3.02020845151522E-04 -3.85052475586986E-05 -1.77457035494296E-04
3.89207188578866E-04 3.16516560093799E-04 2.32287361698194E-04
-2.25171069262747E-04 -1.91523972976097E-04 2.39285608954588E-04
2.34830728020937E-04 3.77799538492984E-04 -4.31613485931694E-05
-2.22139025189530E-04 -6.11220000834898E-05 -2.49029857211540E-04
-1.86264683949540E-04 6.36197380064693E-05 -3.00839703929021E-04
-2.02817364840861E-04 3.16436445908645E-04 -1.35508962410694E-04
1.57955196627021E-04 -2.23365466617808E-04 -4.26591268670188E-05
3.76274246583818E-04 2.90997473519470E-04 1.01386459544576E-04
3.94074007744602E-04 -8.09516299188215E-05 2.37436247228175E-04
-7.95449360955702E-05 -3.84357038232929E-04 -3.98805672869595E-04
-5.17308856310943E-04 -7.16207131871400E-04 1.69371442794237E-03
-1.52137666082937E-03 2.90701198781892E-04 -1.55071079411619E-03
4.75574548531830E-04 1.62114169622085E-03 6.44816499896227E-04
-1.48364875202564E-03 -1.11216328713552E-03 -2.08580564136123E-03
1.59013144840585E-03 1.38358869855324E-03 -9.23617552006118E-04
-7.43532890831791E-04 -1.11588261182874E-03 3.57996395826104E-04
3.49343886033535E-04 9.19025024948980E-06 -3.52073119215389E-04
4.86938384608349E-04 -1.21737837101007E-03 -1.35948772441448E-03
Cartesian forces (hart/bohr); max,rms= 4.59836E-02 1.06563E-02 (free atoms)
-7.12524839787845E-04 -1.89748546221841E-04 -1.66719626337671E-03
3.20171937110527E-03 2.60357873306846E-03 8.33512073838365E-05
-2.94514471953568E-03 1.28277896251029E-03 -3.81478793950412E-03
8.78627321025230E-04 4.78502700854194E-03 -3.20239336634646E-03
-2.80650976353457E-03 2.39032096827235E-03 -2.67451796685832E-03
6.21507727541205E-03 -5.75100833333506E-03 2.12246088366465E-03
3.21798859729209E-03 -1.44849059043650E-05 -1.65739773498947E-03
1.14407422399332E-02 -3.59741864790096E-03 5.44308420004112E-03
2.96417748519714E-03 -5.07096833079345E-03 3.47415667643599E-03
-8.18505937719375E-03 4.83793372426328E-03 -7.48296389565385E-03
-5.85323825935601E-03 4.28362517632560E-03 -2.19893758659164E-03
-8.41721700065128E-03 2.76544547205035E-03 6.15542139657944E-05
1.36686881198459E-03 -3.20787941145952E-03 -8.64422218626411E-04
-3.39745708885418E-03 -5.57265590021732E-03 -9.09303104451613E-04
-7.17920592859957E-03 -2.45655374196049E-03 1.77465872955264E-03
-4.65852134503093E-03 1.94876737399736E-04 -4.83582646093944E-03
1.61685573193317E-03 3.06687911870833E-03 -7.88562556009110E-03
2.05389050644031E-03 -4.64962280419202E-03 2.49221324101444E-04
6.38942579687259E-03 3.01174079853889E-03 8.67716366462044E-03
7.07545549742192E-03 -7.53327030687096E-05 6.08277589984025E-03
4.09300586147084E-03 -9.69717453975190E-03 -1.83896706877083E-03
-1.13245612284125E-03 5.56579094815277E-03 2.47575951912277E-02
7.00551039764780E-03 -5.99730801666520E-03 3.48892500565094E-03
-3.60935102865331E-02 8.01547440738326E-03 3.69844418521789E-02
3.47883635395140E-02 6.38861365385505E-03 -1.28579894733669E-04
-1.54627280555725E-02 -1.44654016778806E-04 -1.16392265802606E-02
1.29591762745243E-02 1.22434504254122E-04 -8.56703050493900E-03
-1.17954087133656E-02 4.66018376868831E-04 -6.63126985386104E-03
9.67530070478123E-04 1.85512632089996E-03 4.03714399123305E-03
-9.70249494871407E-03 -5.52028140871314E-04 -1.83497462206664E-03
4.59836370598346E-02 -4.40440265325601E-03 -3.54479371290763E-02
-1.39361879938167E-02 -4.97249026444691E-04 -9.52569591498223E-03
-1.99403873947002E-02 2.42824807728449E-04 1.55705208262228E-02
At the end of Moldyn step 1, ham= -1.28572700128204E+02 Ha.
At the end of Moldyn step 1, POT.En.= -1.28732724787988E+02 Ha.
KIN+POT.En.= -1.28572732585134E+02 Ha.
TEMP TKA = 1.10000000000000E+03 9.27850969929119E-01
EKIN = 1.59992202853972E-01
MOLDYN STEP NUMBER 2
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -128.66629506113 -1.287E+02 2.589E-05 8.591E+01 7.302E-02
1.091E-01
ETOT 2 -128.67789919638 -1.160E-02 7.592E-06 1.341E+01 1.120E-02
1.134E-01
ETOT 3 -128.68003533161 -2.136E-03 1.792E-05 2.440E-01 8.628E-03
1.208E-01
ETOT 4 -128.67969311440 3.422E-04 7.371E-06 5.405E-02 1.218E-03
1.220E-01
ETOT 5 -128.67952253564 1.706E-04 2.583E-06 3.558E-03 8.042E-04
1.228E-01
ETOT 6 -128.67949827916 2.426E-05 3.048E-06 7.308E-04 6.521E-05
1.229E-01
ETOT 7 -128.67952712957 -2.885E-05 1.162E-06 4.294E-05 4.456E-05
1.229E-01
ETOT 8 -128.67951638557 1.074E-05 1.508E-06 9.171E-06 9.494E-06
1.229E-01
ETOT 9 -128.67953636143 -1.998E-05 5.721E-07 1.277E-06 5.884E-06
1.229E-01
ETOT 10 -128.67952342490 1.294E-05 7.851E-07 4.290E-07 6.976E-06
1.229E-01
ETOT 11 -128.67953567572 -1.225E-05 2.903E-07 5.705E-08 4.437E-06
1.229E-01
ETOT 12 -128.67952416640 1.151E-05 4.119E-07 2.404E-08 5.618E-06
1.229E-01
ETOT 13 -128.67953313428 -8.968E-06 1.497E-07 4.059E-09 3.524E-06
1.229E-01
ETOT 14 -128.67952347374 9.661E-06 2.627E-07 3.048E-09 4.520E-06
1.229E-01
At SCF step 14, forces are converged :
for the second time, max diff in force= 4.520E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.55661162E-05 sigma(3 2)= -7.50254160E-06
sigma(2 2)= 1.05371671E-04 sigma(3 1)= -1.11476281E-05
sigma(3 3)= 2.40851876E-05 sigma(2 1)= -1.64590760E-06
prt_cml2 : about to open file molecularDO_TIM2_CML.xml
converged velocities for T=3.4834966E-03
Cartesian coordinates (bohr)
1.08967069820656E+01 5.53416435490139E+00 1.50711874156000E+01
3.02027874487697E-01 3.44578315707783E+00 1.44616374585021E+01
1.33722433839357E+00 1.08024173452926E+01 1.45164180436562E+01
5.97898202598842E+00 1.07227995192232E+01 1.45371850847972E+01
6.95485226809936E+00 3.56879067615663E+00 1.45189360875824E+01
6.54452786314019E-02 -2.64880020758082E-02 1.17202167133190E+01
8.23391711348969E-02 7.21762975796788E+00 1.19505069575182E+01
6.97422909371282E+00 -4.19042323591846E-02 1.17410160730403E+01
6.96720755567229E+00 7.34059491041946E+00 1.18498406458098E+01
3.72879832277605E+00 -2.57895557132445E-02 9.14456785494242E+00
3.68725394687213E+00 7.04502822659067E+00 9.10019287361238E+00
1.09452195196536E+01 -1.63806374879942E-01 9.35641919649037E+00
1.07454339256691E+01 7.40246260170180E+00 9.53680329169094E+00
3.72288812449270E+00 3.65173687085244E+00 6.50528163587062E+00
3.69913922270999E+00 1.07518475156132E+01 6.65873358574526E+00
1.09407678401822E+01 3.66223171175431E+00 7.03730235344362E+00
1.07559102363114E+01 1.07469606233037E+01 6.76703006112161E+00
-7.51244481402313E-02 3.71503896923127E+00 4.14453779052593E+00
-3.39927873347868E-02 1.07951945221482E+01 4.07223932364938E+00
7.30452850905708E+00 3.62037326522175E+00 4.06669215933615E+00
7.12126227245186E+00 1.09096618093675E+01 4.10730649087948E+00
4.84983682131632E-02 -6.74093108445181E-02 1.62773901224067E+00
1.13126484261155E-01 7.30387017659910E+00 1.67301179307436E+00
7.33641383668655E+00 -2.49418577972637E-02 1.71054301911970E+00
7.18750746633416E+00 7.10012939806836E+00 1.52336227025274E+00
-2.26136105527938E+00 -3.82970146030947E-01 3.94054726427890E-01
1.70718898954776E+00 2.42294590935412E-01 -5.12302636448834E-01
-1.96888924162470E+00 7.82348362502374E+00 5.88859668940495E-02
1.75474947229881E+00 6.70100381538231E+00 -7.02328418693112E-01
5.52029078520608E+00 5.71875774261098E-01 -3.42564573955496E-01
9.01591102268930E+00 -4.91236110801750E-01 5.82802151870004E-02
5.15610105503611E+00 7.04368796722155E+00 -1.45489670149477E-01
9.55962710409082E+00 6.97284808618402E+00 -6.02604585672016E-01
Velocities (bohr/(atomic time unit))
2.41541102025367E-04 4.07343100196150E-04 2.13519703977032E-05
-9.36581220191943E-05 -1.95448075612270E-04 -1.02938491308049E-04
2.40612588581915E-04 8.01363927089883E-05 9.86578679300169E-05
9.20314776577418E-05 -1.81114410638267E-04 1.68749764356851E-04
2.31390190278172E-04 2.14621425294649E-04 8.47990008821313E-05
-3.81124014089778E-04 3.10958054220426E-04 -2.26294313758480E-04
-2.68338754853262E-04 -4.55215931501890E-05 3.45456308530661E-04
-1.47826327930578E-04 2.66669922389965E-04 -1.45389573354051E-04
-2.66007346482080E-04 3.48058464848277E-04 2.60584723829928E-05
3.75773375337945E-04 -2.18549129863290E-04 2.35727615433443E-04
2.46033144233464E-04 1.80824797726734E-05 4.26220488437584E-05
3.78304727208031E-04 4.17006493498339E-05 -3.17592760879420E-04
-2.56228129508635E-04 2.96530068744138E-04 3.89236203197151E-04
3.72716216313672E-04 3.06145487370375E-04 1.43512179097505E-04
2.81172281047816E-04 -4.36485455821936E-05 -1.71792342264287E-04
3.76462982482718E-04 3.17956472353903E-04 2.19150111886785E-04
-2.20832827581748E-04 -1.83430462653573E-04 2.17938722650705E-04
2.39866854682459E-04 3.64292167927694E-04 -4.23852814017340E-05
-2.03064033872816E-04 -5.26819050069401E-05 -2.23789582362874E-04
-1.65462449204811E-04 6.28308260907720E-05 -2.83978195232144E-04
-1.91859241068526E-04 2.88032188548827E-04 -1.40255560059382E-04
1.65632277461517E-04 -2.06010987932128E-04 2.50606274710988E-05
4.04896560440512E-04 2.72428503955727E-04 1.04135381347701E-04
2.55103955125255E-04 -4.54334699675770E-05 3.69745626401206E-04
1.45255830059214E-05 -3.65969928421172E-04 -3.96041211058208E-04
-1.93958331094581E-03 -7.63511361402509E-04 7.71447309663297E-04
-5.27980639480181E-04 3.11127736040592E-04 -2.25283542015258E-03
-5.63960202755250E-04 1.69660979236745E-03 1.02613956625503E-04
-1.43211175938430E-03 -9.52203904716011E-04 -1.66362561669748E-03
8.11461600222493E-04 1.35111294210987E-03 -1.04003137789670E-03
3.85379229748474E-03 -1.81082990200451E-03 -3.34757670714920E-03
-9.09599244869532E-04 -3.53302211827195E-05 -1.20918905141883E-03
-8.97933371551724E-04 -1.17552209179700E-03 -2.27830953793508E-04
Cartesian forces (hart/bohr); max,rms= 1.22892E-01 2.58613E-02 (free atoms)
-1.47351898169649E-03 -1.05659728258738E-03 -1.27961318177598E-03
3.58172730882475E-03 3.68816710422426E-03 1.71482850139710E-03
-4.79682521685364E-03 1.92493872841103E-03 -5.03693802555847E-03
5.88769897238146E-04 9.15557915116836E-03 -3.63745458117533E-03
-2.87134081795424E-03 3.17943058003157E-03 -3.92948780929681E-03
1.49370598477147E-02 -9.65560517973724E-03 4.18934616568672E-03
7.21019331924208E-03 1.85268501610275E-03 -4.34289934109891E-03
2.12766295935810E-02 -5.19946211252755E-03 1.15495093951179E-02
5.07403246555665E-03 -8.43299244136804E-03 5.63220236986062E-03
-1.73977135246595E-02 8.04657143800463E-03 -1.44534587480177E-02
-1.14513748312906E-02 7.42641211059669E-03 -1.31313986858130E-03
-1.68575267766187E-02 4.04237991156949E-03 1.89018734088848E-04
2.80511080054131E-03 -6.77892417469989E-03 -1.05519302052276E-03
-6.73399422905976E-03 -1.17737471531139E-02 -7.69318800836092E-04
-1.42976126196577E-02 -2.78978295735388E-03 4.10458745410716E-03
-8.56376757142370E-03 1.13333969918995E-03 -8.71659925492690E-03
2.92673385073482E-03 5.30466700272146E-03 -1.40723748857934E-02
2.99251119417901E-03 -9.34850195014922E-03 5.64904652697511E-04
1.32354648978865E-02 5.65458238431664E-03 1.72701019189354E-02
1.43007347920277E-02 -7.61343933313733E-04 1.13128481466504E-02
7.21559192031180E-03 -1.95193338246623E-02 -2.95676560453420E-03
8.91714690027023E-03 1.22987618504314E-02 4.45714904082248E-02
2.21157449434964E-02 -1.31413352266015E-02 -7.22078039753880E-04
-1.06320014636849E-01 2.83736867121881E-02 9.83217547852517E-02
6.15270269741477E-02 1.26068166277121E-02 3.14126226189372E-03
-3.67699409574485E-02 -1.58105020005599E-03 -2.22642753233183E-02
2.35541002695126E-02 6.23051688641152E-04 -1.71969490045037E-02
-2.63953249551674E-02 2.27923673860993E-03 -1.32948723234028E-02
9.49938342125187E-04 4.03864896248592E-03 1.15042538223448E-02
-1.89248631147556E-02 -6.63656107820124E-04 -2.42575498778009E-03
1.22891817729331E-01 -2.11031214318342E-02 -1.00666437093390E-01
-3.23114969001916E-02 -1.13817276164331E-03 -2.19510043182140E-02
-3.09350199130944E-02 1.31467103106280E-03 2.60185055962245E-02
At the end of Moldyn step 2, ham= -1.28504024884875E+02 Ha.
At the end of Moldyn step 2, POT.En.= -1.28679523473744E+02 Ha.
KIN+POT.En.= -1.28503628297960E+02 Ha.
TEMP TKA = 1.10000000000000E+03 1.02007789471030E+00
EKIN = 1.75895175784330E-01
MOLDYN STEP NUMBER 3
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -128.64597298182 -1.286E+02 1.910E-05 2.568E+02 2.676E-02
9.613E-02
ETOT 2 -128.66315643012 -1.718E-02 3.333E-06 4.288E+01 1.257E-02
9.214E-02
ETOT 3 -128.66792963119 -4.773E-03 1.153E-05 3.008E-01 9.493E-03
8.919E-02
ETOT 4 -128.66781858194 1.110E-04 5.374E-06 4.685E-02 1.005E-03
8.900E-02
ETOT 5 -128.66789416704 -7.559E-05 1.301E-06 4.871E-03 9.249E-04
8.885E-02
ETOT 6 -128.66782079266 7.337E-05 1.339E-06 1.330E-03 9.656E-05
8.886E-02
ETOT 7 -128.66786213641 -4.134E-05 5.151E-07 6.866E-05 5.687E-05
8.886E-02
ETOT 8 -128.66784041625 2.172E-05 5.663E-07 1.444E-05 6.888E-06
8.887E-02
ETOT 9 -128.66787297011 -3.255E-05 2.456E-07 1.428E-06 9.232E-06
8.887E-02
ETOT 10 -128.66785943331 1.354E-05 2.833E-07 4.294E-07 4.414E-06
8.887E-02
ETOT 11 -128.66787823866 -1.881E-05 1.258E-07 2.645E-08 3.975E-06
8.887E-02
At SCF step 11, forces are converged :
for the second time, max diff in force= 3.975E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.14450898E-05 sigma(3 2)= -5.48293147E-06
sigma(2 2)= 1.00978550E-04 sigma(3 1)= -2.23859757E-05
sigma(3 3)= 3.72025622E-05 sigma(2 1)= -4.96231349E-06
prt_cml2 : about to open file molecularDO_TIM3_CML.xml
converged velocities for T=3.4834966E-03
Cartesian coordinates (bohr)
1.09207171847516E+01 5.57479547501112E+00 1.50731976424443E+01
2.92793190285515E-01 3.42637337430586E+00 1.44514063897038E+01
1.36110998419093E+00 1.08105014570878E+01 1.45260994267939E+01
5.98820672877842E+00 1.07050232663736E+01 1.45539268930427E+01
6.97788616656786E+00 3.59036921849444E+00 1.45272721280655E+01
2.87916675155336E-02 3.66481300851727E-03 1.16979964238749E+01
5.62094610029125E-02 7.21325853646427E+00 1.19846284500558E+01
6.96152438930979E+00 -1.57450324793589E-02 1.17276050694232E+01
6.94110236361299E+00 7.37457716995741E+00 1.18529965478935E+01
3.76467655647879E+00 -4.68586205858050E-02 9.16672905587488E+00
3.71073889164194E+00 7.04756175638444E+00 9.10432683400197E+00
1.09814036445203E+01 -1.59241521101895E-01 9.32467838044057E+00
1.07200850667928E+01 7.43145356203662E+00 9.57562385924449E+00
3.75950208755435E+00 3.68120156625585E+00 6.51955772019917E+00
3.72586011052312E+00 1.07472102039356E+01 6.64195521570471E+00
1.09775777796602E+01 3.69413804375423E+00 7.05836607994095E+00
1.07341127856363E+01 1.07291356439679E+01 6.78744959037047E+00
-5.08455066104448E-02 3.75055518814902E+00 4.14035443237452E+00
-5.30065824099458E-02 1.07904785721807E+01 4.05154700637839E+00
7.28937890934735E+00 3.62658199309496E+00 4.03939918060704E+00
7.10278104093911E+00 1.09365587216934E+01 4.09299216981489E+00
6.59324666308504E-02 -8.68092820672726E-02 1.63459803723201E+00
1.55776018780447E-01 7.32982961161959E+00 1.68335481127777E+00
7.35154075600652E+00 -2.67141602124599E-02 1.75711992806789E+00
7.19496890661211E+00 7.06476361818991E+00 1.48406493260648E+00
-2.55538115057654E+00 -4.63623782207668E-01 4.10611852151087E-01
1.71848852178297E+00 2.75102870420946E-01 -7.84384106649067E-01
-2.09711466148428E+00 7.99934707408127E+00 3.29681263411481E-02
1.61412335643721E+00 6.61677377000397E+00 -8.37384540827637E-01
5.54993685735094E+00 7.05181066089619E-01 -4.53168900577135E-01
9.73571483316498E+00 -7.29746866880156E-01 -5.50420274832672E-01
4.97721209667878E+00 7.03705764411416E+00 -3.26143678500820E-01
9.38565052955356E+00 6.85887348140859E+00 -5.54583717159074E-01
Velocities (bohr/(atomic time unit))
2.36228674096955E-04 4.01449067159973E-04 1.91842552373380E-05
-9.02322619932176E-05 -1.90937430108249E-04 -1.00328298769762E-04
2.34729610797132E-04 8.10702395285583E-05 9.38847943619640E-05
9.16586919863456E-05 -1.71601058181301E-04 1.64847690569371E-04
2.27566943989584E-04 2.15603234662079E-04 8.08744279838538E-05
-3.40841597279022E-04 2.86639273437116E-04 -2.14325580693934E-04
-2.49085885680369E-04 -3.96650699955453E-05 3.32382523126886E-04
-9.59892289649365E-05 2.53509566315380E-04 -1.15439965931147E-04
-2.52050581342459E-04 3.26072251184611E-04 3.88161132946127E-05
3.29841861066574E-04 -1.98928719882901E-04 1.98977120664158E-04
2.17044909295535E-04 3.53016920148357E-05 4.02335645551716E-05
3.35000225090264E-04 5.02850954564103E-05 -3.15640675829854E-04
-2.47411347636804E-04 2.77800042192362E-04 3.84276923586856E-04
3.54085791160494E-04 2.75347787681857E-04 1.40760213878684E-04
2.44998696520708E-04 -4.87296896605789E-05 -1.59732525612665E-04
3.54090566207153E-04 3.18570366850017E-04 1.97758351554770E-04
-2.12541725864889E-04 -1.69558097259412E-04 1.83629347231251E-04
2.44361420685350E-04 3.39241253044314E-04 -4.05092388965665E-05
-1.70449773704559E-04 -3.87017816155301E-05 -1.81246892527894E-04
-1.30500032295171E-04 6.04253103367099E-05 -2.55493411636708E-04
-1.73293188494275E-04 2.39062709385109E-04 -1.45695363009419E-04
1.84159929574510E-04 -1.74997970386512E-04 9.88344169849958E-05
4.44758576891800E-04 2.39174587284007E-04 8.67001547615057E-05
7.27831495871631E-05 1.30392618191307E-05 5.18653859609466E-04
1.32655885964090E-04 -3.34688038454410E-04 -3.90378633208927E-04
-3.70911411190608E-03 -8.10010544230371E-04 -2.79685579231759E-04
5.59933778642580E-04 3.01131483789203E-04 -2.95312182050183E-03
-1.99117491304900E-03 1.80162354919674E-03 -5.15659544814525E-04
-1.40831509660865E-03 -6.55734298391145E-04 -8.15528455991697E-04
-1.67283536334970E-04 1.25415259630998E-03 -9.99945997597312E-04
9.54595451934550E-03 -2.88066859776735E-03 -7.96711590320993E-03
-2.62594855755016E-03 -8.66601817666524E-05 -2.33135182061498E-03
-2.55537379070097E-03 -1.05760945121505E-03 1.23944945847954E-03
Cartesian forces (hart/bohr); max,rms= 8.88686E-02 2.17137E-02 (free atoms)
-2.18076703713967E-03 -1.94456474778070E-03 -7.95000962259119E-04
3.95679102765032E-03 4.78314589733058E-03 3.39217387468450E-03
-6.54010460875657E-03 2.26025797456534E-03 -6.10782220682711E-03
2.40862766782922E-04 1.33703295105169E-02 -3.69754332092821E-03
-2.98388893890508E-03 3.84902996053163E-03 -5.15991062188754E-03
2.37336008950127E-02 -1.30789677938745E-02 6.44609374725895E-03
1.06210259615469E-02 3.84424426825303E-03 -6.53182914414076E-03
3.10757376311201E-02 -6.35998979201790E-03 1.82444974544781E-02
7.31191655527933E-03 -1.16151702474652E-02 7.72414066353801E-03
-2.71403843425634E-02 1.05400473470335E-02 -2.16728822862450E-02
-1.65903721670681E-02 1.04717284099665E-02 -8.28447733142992E-04
-2.49516979914423E-02 5.12756078853209E-03 -5.75658882150477E-04
4.35289196346710E-03 -1.02999317777485E-02 -1.11862066425242E-03
-9.66634845855012E-03 -1.76801507986175E-02 -9.84721503490195E-04
-2.08902029171089E-02 -2.78125032433276E-03 7.03670196477628E-03
-1.16680935441946E-02 1.90283699444725E-03 -1.16926116350633E-02
3.95653319798768E-03 7.61829739840818E-03 -1.96704098405163E-02
3.45638712660350E-03 -1.37381901746849E-02 1.04989262798632E-03
1.88712368700041E-02 8.36766301185298E-03 2.49210643922071E-02
2.05122454455944E-02 -1.24508408412870E-03 1.59228238130564E-02
1.04851737296228E-02 -2.88155032020068E-02 -3.71432696707957E-03
1.14457435808178E-02 1.81339991505526E-02 3.17149908182586E-02
2.20616100236402E-02 -1.91009466959489E-02 -1.64752206788630E-02
-7.98145255231918E-02 3.15971156579911E-02 5.80702662391805E-02
6.04332320792795E-02 1.68943978530896E-02 -2.93430655350333E-04
-2.92614435942906E-02 -3.47361612974243E-04 -1.64378194292734E-02
1.65756245972635E-02 -9.08712073495265E-04 -9.33760643634518E-03
-2.65909387935327E-02 2.06837450101587E-03 -9.56483476566175E-03
-4.57446599622556E-04 6.67794066218232E-03 1.94397881690446E-02
-1.70866949910390E-02 -2.55921206941988E-03 3.62757205672455E-03
8.88685581164884E-02 -1.89918113819284E-02 -7.12497781125355E-02
-3.14718331032566E-02 -7.71566234650688E-04 -1.99177056499242E-02
-3.06644289574991E-02 2.73144362480543E-03 2.82361756747424E-02
At the end of Moldyn step 3, ham= -1.28350478485313E+02 Ha.
At the end of Moldyn step 3, POT.En.= -1.28667878238658E+02 Ha.
KIN+POT.En.= -1.28351290824723E+02 Ha.
TEMP TKA = 1.10000000000000E+03 1.83600159162459E+00
EKIN = 3.16587413935513E-01
MOLDYN STEP NUMBER 4
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -128.45858932599 -1.285E+02 1.489E-04 3.070E+03 6.764E-02
6.358E-02
ETOT 2 -128.59859797226 -1.400E-01 1.943E-05 6.088E+02 4.981E-02
3.868E-02
ETOT 3 -128.64262870917 -4.403E-02 6.541E-05 1.185E+01 4.227E-02
5.279E-02
ETOT 4 -128.64345352727 -8.248E-04 2.894E-05 3.421E+00 3.103E-03
5.590E-02
ETOT 5 -128.64456915187 -1.116E-03 6.755E-06 2.323E-02 4.248E-03
6.014E-02
ETOT 6 -128.64460693759 -3.779E-05 6.783E-06 2.554E-03 2.593E-04
6.034E-02
ETOT 7 -128.64484880006 -2.419E-04 2.000E-06 1.278E-03 1.879E-04
6.043E-02
ETOT 8 -128.64484035477 8.445E-06 2.178E-06 3.042E-04 5.504E-05
6.038E-02
ETOT 9 -128.64495087612 -1.105E-04 8.895E-07 1.160E-05 4.595E-05
6.033E-02
ETOT 10 -128.64494280172 8.074E-06 1.080E-06 2.328E-06 1.890E-05
6.031E-02
ETOT 11 -128.64501805497 -7.525E-05 6.266E-07 4.955E-07 1.032E-05
6.030E-02
ETOT 12 -128.64500655772 1.150E-05 8.267E-07 1.885E-07 1.014E-05
6.030E-02
ETOT 13 -128.64506258509 -5.603E-05 4.821E-07 1.316E-07 7.911E-06
6.030E-02
ETOT 14 -128.64504863746 1.395E-05 7.412E-07 1.711E-07 8.815E-06
6.030E-02
ETOT 15 -128.64509384159 -4.520E-05 4.306E-07 7.296E-07 6.955E-06
6.030E-02
ETOT 16 -128.64507895486 1.489E-05 6.988E-07 2.175E-07 7.892E-06
6.030E-02
ETOT 17 -128.64511681183 -3.786E-05 4.020E-07 3.487E-09 6.018E-06
6.030E-02
ETOT 18 -128.64510244893 1.436E-05 6.656E-07 2.080E-08 7.175E-06
6.030E-02
ETOT 19 -128.64513565093 -3.320E-05 3.775E-07 5.057E-08 5.508E-06
6.030E-02
ETOT 20 -128.64512209873 1.355E-05 6.329E-07 2.189E-07 6.973E-06
6.030E-02
ETOT 21 -128.64515158356 -2.948E-05 3.541E-07 1.126E-07 5.149E-06
6.030E-02
ETOT 22 -128.64513875857 1.282E-05 5.984E-07 2.597E-08 6.824E-06
6.030E-02
ETOT 23 -128.64516558076 -2.682E-05 3.309E-07 1.801E-08 4.792E-06
6.030E-02
ETOT 24 -128.64515412286 1.146E-05 5.629E-07 1.937E-08 6.677E-06
6.030E-02
ETOT 25 -128.64517931571 -2.519E-05 3.077E-07 5.107E-06 4.420E-06
6.030E-02
ETOT 26 -128.64516814880 1.117E-05 5.260E-07 3.343E-08 6.514E-06
6.030E-02
ETOT 27 -128.64519047579 -2.233E-05 2.852E-07 4.419E-09 4.110E-06
6.030E-02
ETOT 28 -128.64518126811 9.208E-06 4.893E-07 7.154E-10 6.331E-06
6.030E-02
ETOT 29 -128.64520183548 -2.057E-05 2.629E-07 5.188E-10 3.895E-06
6.030E-02
ETOT 30 -128.64519363956 8.196E-06 4.527E-07 8.713E-08 6.136E-06
6.030E-02
ETOT 31 -128.64521277018 -1.913E-05 2.413E-07 1.512E-08 3.680E-06
6.030E-02
ETOT 32 -128.64520571826 7.052E-06 4.171E-07 6.131E-09 5.931E-06
6.030E-02
ETOT 33 -128.64522317928 -1.746E-05 2.207E-07 2.203E-09 3.460E-06
6.030E-02
ETOT 34 -128.64521714770 6.032E-06 3.825E-07 5.375E-09 5.713E-06
6.030E-02
ETOT 35 -128.64523332763 -1.618E-05 2.010E-07 6.845E-09 3.244E-06
6.030E-02
ETOT 36 -128.64522829183 5.036E-06 3.495E-07 2.530E-07 5.488E-06
6.030E-02
ETOT 37 -128.64524307608 -1.478E-05 1.824E-07 1.060E-08 3.030E-06
6.031E-02
ETOT 38 -128.64523860678 4.469E-06 3.180E-07 8.684E-10 5.252E-06
6.031E-02
ETOT 39 -128.64525242949 -1.382E-05 1.650E-07 5.003E-10 2.826E-06
6.031E-02
ETOT 40 -128.64524863632 3.793E-06 2.883E-07 6.019E-09 5.014E-06
6.031E-02
ETOT 41 -128.64526149438 -1.286E-05 1.489E-07 4.243E-09 2.629E-06
6.031E-02
ETOT 42 -128.64525833821 3.156E-06 2.608E-07 2.567E-09 4.776E-06
6.031E-02
At SCF step 42, forces are converged :
for the second time, max diff in force= 4.776E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.53473810E-05 sigma(3 2)= -3.35244531E-08
sigma(2 2)= 1.00698827E-04 sigma(3 1)= -3.47997398E-05
sigma(3 3)= 8.65821951E-05 sigma(2 1)= -1.65466836E-05
prt_cml2 : about to open file molecularDO_TIM4_CML.xml
converged velocities for T=3.4834966E-03
Cartesian coordinates (bohr)
1.09439527168850E+01 5.61445416833339E+00 1.50750242666475E+01
2.83981422089054E-01 3.40759567105618E+00 1.44415717987482E+01
1.38417026055299E+00 1.08186313931983E+01 1.45351950025286E+01
5.99731376438569E+00 1.06884793075869E+01 1.45701546229111E+01
7.00036565689727E+00 3.61191132308905E+00 1.45351109731792E+01
-2.72304082440255E-03 3.08398526116151E-02 1.16773515971802E+01
3.25219939988232E-02 7.20969674396877E+00 1.20169834621436E+01
6.95503124791983E+00 8.79768090389149E-03 1.17179280798541E+01
6.91679743940379E+00 7.40580936065638E+00 1.18576038684687E+01
3.79476669498937E+00 -6.55752996898247E-02 9.18436327907525E+00
3.73066292873123E+00 7.05208856499364E+00 9.10823958652342E+00
1.10122195646717E+01 -1.53749355788660E-01 9.29329106132439E+00
1.06959516561418E+01 7.45802261014027E+00 9.61365867640831E+00
3.79370528272480E+00 3.70680642838881E+00 6.53343367864636E+00
3.74813896201413E+00 1.07421015776811E+01 6.62678708062273E+00
1.10115859534236E+01 3.72594578512432E+00 7.07685402375457E+00
1.07134018911384E+01 1.07130490038518E+01 6.80375593056786E+00
-2.62521640031613E-02 3.78288721984013E+00 4.13643594274662E+00
-6.80827420756987E-02 1.07874541658251E+01 4.03598994514380E+00
7.27842850259805E+00 3.63245832728909E+00 4.01559347700881E+00
7.08660363475301E+00 1.09574743512445E+01 4.07816741827759E+00
8.53303541280651E-02 -1.02408904921820E-01 1.64750589563767E+00
2.02078199639515E-01 7.35170509405590E+00 1.69035182402666E+00
7.35097046660399E+00 -2.23340054334376E-02 1.81427379104159E+00
7.21403864352697E+00 7.03319179037748E+00 1.44528654361095E+00
-3.00318387766060E+00 -5.44972254877021E-01 3.38117610581539E-01
1.81917574527627E+00 3.02520887693252E-01 -1.10292700054920E+00
-2.36712422423450E+00 8.18380833486309E+00 -4.42459420688555E-02
1.47308645297708E+00 6.56985695570408E+00 -8.65434109891451E-01
5.48683407793908E+00 8.22706293523093E-01 -5.42553773474958E-01
1.09251019265584E+01 -1.06736983035522E+00 -1.53514296545499E+00
4.63091134352608E+00 7.02635593086822E+00 -6.11760034272473E-01
9.04855234595062E+00 6.76132619594101E+00 -3.54714693976107E-01
Velocities (bohr/(atomic time unit))
2.24138465277764E-04 3.84773252217037E-04 1.75802858524368E-05
-8.45003695836318E-05 -1.81365926053987E-04 -9.43083035810982E-05
2.22348179912157E-04 8.02645430171924E-05 8.63575918466419E-05
8.89337778000077E-05 -1.55433174308022E-04 1.57338832673434E-04
2.18426602564104E-04 2.12014050440713E-04 7.43332984893209E-05
-2.77051051716041E-04 2.50458108456194E-04 -1.93453339002340E-04
-2.19345551156725E-04 -2.93124123330332E-05 3.08833449298853E-04
-2.52034505622340E-05 2.33098930418967E-04 -7.08222238759657E-05
-2.28117715161826E-04 2.91300146977876E-04 5.45020979772485E-05
2.59332172654644E-04 -1.70922942698577E-04 1.45022605446887E-04
1.74931197879245E-04 5.71249740858024E-05 3.81029397303121E-05
2.70003365916513E-04 5.91193608823106E-05 -3.08656507587605E-04
-2.30028096949802E-04 2.47341155192274E-04 3.70508070308833E-04
3.22154454491263E-04 2.26773101167522E-04 1.34222158868918E-04
1.92330552024076E-04 -5.05869631866644E-05 -1.38609311886050E-04
3.19274421297164E-04 3.12522494936612E-04 1.68060502698164E-04
-1.97512477771138E-04 -1.47703801566928E-04 1.37039906785950E-04
2.43180876891968E-04 2.98989868037887E-04 -3.73578360174327E-05
-1.27820019120299E-04 -1.89598796562586E-05 -1.23794561142680E-04
-8.24858863755402E-05 5.65224938525045E-05 -2.13542040857284E-04
-1.42261608301788E-04 1.68393928331503E-04 -1.50720043931510E-04
1.93623421655331E-04 -1.30768015405614E-04 1.16282656272741E-04
4.48039308054762E-04 1.96823644360434E-04 2.66942888238257E-05
3.84963465824916E-06 5.32327142875666E-05 5.00868382692794E-04
1.98602356248978E-04 -2.88520490248656E-04 -3.97826556672738E-04
-3.99376320738215E-03 -6.80413340916881E-04 -6.47995888206351E-04
8.52997055905381E-04 1.29319652127781E-04 -2.64992671407328E-03
-2.69598414957850E-03 1.67895307993403E-03 -5.00874772016924E-04
-1.42558148552516E-03 -2.22789480673882E-04 3.50249404423842E-04
-6.22617363402808E-04 9.11941796643066E-04 -4.73505143567565E-04
1.07246962491449E-02 -3.04493519146933E-03 -8.82151201807334E-03
-3.28520824648051E-03 -1.05816993059766E-04 -2.54430800849236E-03
-3.73762948447569E-03 -8.57631992278757E-04 2.45264944700386E-03
Cartesian forces (hart/bohr); max,rms= 6.03076E-02 1.69615E-02 (free atoms)
-3.01930657760688E-03 -2.83631119874672E-03 -2.79279240215523E-04
4.45564816803836E-03 5.86802902894310E-03 4.97399718111366E-03
-8.27236748889605E-03 2.32642680444326E-03 -7.01558885208651E-03
-1.26435331488851E-04 1.73534069246186E-02 -3.38809582976787E-03
-3.37180078448000E-03 4.30524004727947E-03 -6.30432624284947E-03
3.23402128104183E-02 -1.57742740797448E-02 8.65022221476807E-03
1.26698039505476E-02 5.75098737173697E-03 -7.63638548750336E-03
4.00722821701161E-02 -7.01341115992183E-03 2.48642816907341E-02
9.79892458713363E-03 -1.45143486087492E-02 9.94230720300990E-03
-3.63229536121165E-02 1.25191311868400E-02 -2.85790726567223E-02
-2.06810324182914E-02 1.35154743023126E-02 -1.32106090385481E-04
-3.25710608969419E-02 5.72097177491610E-03 -2.08672341526241E-03
6.04065547814278E-03 -1.28358874787294E-02 -1.15880680732010E-03
-1.26001445590709E-02 -2.45185969196545E-02 -1.41577647549110E-03
-2.65582509603071E-02 -7.06198732812055E-04 1.00490799175439E-02
-1.36215307917823E-02 1.83343326584265E-03 -1.31768715856474E-02
5.07273131419903E-03 9.92293602932772E-03 -2.33482952571954E-02
3.03407004652436E-03 -1.77171656139070E-02 9.71719853770063E-04
2.04145028405556E-02 1.10979703160621E-02 2.95573053711389E-02
2.56797103388954E-02 -9.34186266967488E-04 1.99625548608252E-02
1.65557460503459E-02 -3.76853575427153E-02 -6.15900429811293E-03
4.29586759050090E-03 2.26849205468176E-02 -1.03036834944020E-02
-4.55838601142925E-03 -1.77192493961672E-02 -4.36691956038226E-02
9.87381252826926E-03 1.09380210373771E-02 -6.03075930699835E-02
1.28738443632447E-02 2.09050942495433E-02 -1.98573081157926E-02
1.43459434629758E-02 4.30233148877800E-03 2.26789666944200E-03
-4.91775244098800E-03 -5.21153113394160E-03 1.73894806905539E-02
-2.17744487456626E-03 -4.63741385873624E-03 9.53566756117332E-03
-1.79029505859437E-03 8.86131289280464E-03 2.34806556688823E-02
-2.28696507919915E-04 -8.88828733164997E-03 1.50375004827767E-02
-3.37009924395994E-02 9.54423732898939E-03 3.00730267098118E-02
3.69618862196042E-03 -4.72926684713415E-05 9.26230488087494E-03
-1.67014935677890E-02 3.58958739428206E-03 1.88001115661419E-02
At the end of Moldyn step 4, ham= -1.28273684506304E+02 Ha.
At the end of Moldyn step 4, POT.En.= -1.28645258338214E+02 Ha.
KIN+POT.En.= -1.28294518160749E+02 Ha.
TEMP TKA = 1.10000000000000E+03 2.03406546099585E+00
EKIN = 3.50740177464886E-01
MOLDYN STEP NUMBER 5
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -128.17392740398 -1.282E+02 5.249E-04 6.497E+03 9.770E-02
9.543E-02
ETOT 2 -128.44205600211 -2.681E-01 5.530E-05 1.324E+03 4.877E-02
6.209E-02
ETOT 3 -128.52133069168 -7.927E-02 1.964E-04 5.798E+00 4.061E-02
6.642E-02
ETOT 4 -128.52228969078 -9.590E-04 2.882E-05 1.979E+00 1.868E-03
6.771E-02
ETOT 5 -128.52346728759 -1.178E-03 1.127E-05 9.203E-02 2.725E-03
6.927E-02
ETOT 6 -128.52364204531 -1.748E-04 5.036E-06 1.426E-02 5.041E-04
6.949E-02
ETOT 7 -128.52389154007 -2.495E-04 2.572E-06 6.750E-04 3.077E-04
6.962E-02
ETOT 8 -128.52389806757 -6.527E-06 1.572E-06 2.220E-04 3.439E-05
6.962E-02
ETOT 9 -128.52398127760 -8.321E-05 1.068E-06 3.717E-05 1.916E-05
6.963E-02
ETOT 10 -128.52397758269 3.695E-06 8.563E-07 9.827E-06 1.217E-05
6.962E-02
ETOT 11 -128.52402504164 -4.746E-05 8.512E-07 3.799E-07 1.135E-05
6.962E-02
ETOT 12 -128.52402182857 3.213E-06 7.080E-07 9.067E-08 6.706E-06
6.962E-02
ETOT 13 -128.52405337482 -3.155E-05 6.996E-07 3.638E-08 6.991E-06
6.962E-02
ETOT 14 -128.52405013869 3.236E-06 5.912E-07 2.702E-08 6.565E-06
6.962E-02
ETOT 15 -128.52407162284 -2.148E-05 5.787E-07 2.630E-08 6.233E-06
6.962E-02
ETOT 16 -128.52406857083 3.052E-06 4.937E-07 8.008E-08 6.129E-06
6.962E-02
ETOT 17 -128.52408370400 -1.513E-05 4.791E-07 5.827E-08 5.857E-06
6.962E-02
ETOT 18 -128.52408042498 3.279E-06 4.113E-07 4.044E-08 5.625E-06
6.962E-02
ETOT 19 -128.52409156752 -1.114E-05 3.962E-07 6.944E-09 5.610E-06
6.962E-02
ETOT 20 -128.52408865727 2.910E-06 3.418E-07 4.901E-09 5.077E-06
6.961E-02
ETOT 21 -128.52409650438 -7.847E-06 3.270E-07 3.388E-08 5.362E-06
6.961E-02
ETOT 22 -128.52409394363 2.561E-06 2.833E-07 4.996E-09 4.561E-06
6.961E-02
ETOT 23 -128.52409985245 -5.909E-06 2.693E-07 2.273E-09 4.998E-06
6.961E-02
At SCF step 23, forces are converged :
for the second time, max diff in force= 4.998E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.83115129E-05 sigma(3 2)= -1.08643499E-05
sigma(2 2)= 9.76192910E-05 sigma(3 1)= 5.37660470E-06
sigma(3 3)= 8.04265196E-05 sigma(2 1)= -1.68000761E-05
prt_cml2 : about to open file molecularDO_TIM5_CML.xml
converged velocities for T=3.4834966E-03
Cartesian coordinates (bohr)
1.09655448778072E+01 5.65175012545453E+00 1.50767136996148E+01
2.75893116368788E-01 3.39010018909507E+00 1.44325447289876E+01
1.40557962017336E+00 1.08265543656913E+01 1.45433709451632E+01
6.00599348433842E+00 1.06739366315120E+01 1.45853946595774E+01
7.02157148708068E+00 3.63277202858258E+00 1.45421387877633E+01
-2.66185428276747E-02 5.37564346997560E-02 1.16593057560744E+01
1.23403507715676E-02 7.20739605399766E+00 1.20463951399155E+01
6.95648369919735E+00 3.08747536044346E-02 1.17134406246480E+01
6.89547882058063E+00 7.43283719935298E+00 1.18638969674890E+01
3.81654299100971E+00 -8.10432091255204E-02 9.19573357696426E+00
3.74572513121779E+00 7.05898675120160E+00 9.11194742194803E+00
1.10354043177036E+01 -1.47417648925433E-01 9.26294707892304E+00
1.06740794474028E+01 7.48092179307508E+00 9.64972547330626E+00
3.82393297845261E+00 3.72655618648935E+00 6.54640215197295E+00
3.76432622092793E+00 1.07370928112983E+01 6.61423335332750E+00
1.10414326639197E+01 3.75664254274155E+00 7.09197818048059E+00
1.06946102900821E+01 1.06995948836545E+01 6.81485757172766E+00
-2.20933123205117E-03 3.81035316175660E+00 4.13288286517103E+00
-7.85705862340055E-02 1.07866865962494E+01 4.02678809414986E+00
7.27288173207224E+00 3.63788649186546E+00 3.99669077243558E+00
7.07432871927876E+00 1.09702375073597E+01 4.06284816102859E+00
1.04657150961917E-01 -1.12962885148395E-01 1.65785456848656E+00
2.45383880391399E-01 7.36919434049168E+00 1.68869366904253E+00
7.35231068293817E+00 -1.60676173549466E-02 1.85729360460645E+00
7.23468937786191E+00 7.00705952014018E+00 1.40449962127193E+00
-3.35413379205297E+00 -5.99706450391045E-01 2.81012674509817E-01
1.88908793296405E+00 3.00966800846502E-01 -1.31436944946372E+00
-2.63631149139998E+00 8.33513769006808E+00 -6.72068280622367E-02
1.32900705933218E+00 6.57221587386919E+00 -7.67334659942868E-01
5.42541338467038E+00 8.87569425418232E-01 -5.47869929290648E-01
1.18806540829940E+01 -1.33873390517402E+00 -2.31472267844734E+00
4.32017044738268E+00 7.01589424550220E+00 -8.35005280199292E-01
8.63812463265842E+00 6.68734708295284E+00 -6.40538277583009E-02
Velocities (bohr/(atomic time unit))
2.05398462586474E-04 3.56907363457806E-04 1.69928820572933E-05
-7.63027689414688E-05 -1.66455734181360E-04 -8.47332313855513E-05
2.03316375311474E-04 7.73654255721521E-05 7.63584379043451E-05
8.37359183308996E-05 -1.32954325558681E-04 1.46276298296357E-04
2.03474487070845E-04 2.03049100936693E-04 6.52865672246318E-05
-1.93063106136075E-04 2.03658383431953E-04 -1.64208905359606E-04
-1.80477474440817E-04 -1.48848837618808E-05 2.75328538093865E-04
5.87176514689223E-05 2.06335471179816E-04 -1.46079959945740E-05
-1.94988035112845E-04 2.44736227791994E-04 7.17545817341570E-05
1.68902883198975E-04 -1.36237491257082E-04 7.75995732286294E-05
1.20420571048805E-04 8.02358496942958E-05 3.66544006819125E-05
1.87538848184671E-04 6.72544720503110E-05 -2.95862410231739E-04
-2.02837522585922E-04 2.06938151870296E-04 3.47299034210958E-04
2.78576489441959E-04 1.64573120932100E-04 1.24970430389588E-04
1.27473508875118E-04 -4.70133768860111E-05 -1.09461928022922E-04
2.73046227588032E-04 2.98042746091217E-04 1.32286839497808E-04
-1.77528114386030E-04 -1.19215426261160E-04 8.28120247814245E-05
2.35041593805535E-04 2.46639579593960E-04 -3.24809133950964E-05
-8.50043688724710E-05 3.98565426006772E-06 -6.09049111130083E-05
-3.06688473467716E-05 5.02669037973886E-05 -1.59864168547418E-04
-9.73383742151531E-05 8.29135197760467E-05 -1.57368542107091E-04
2.05466081816318E-04 -7.23781538571207E-05 7.96847850929399E-05
3.84986398123936E-04 1.56735583876056E-04 -7.00744694309867E-05
-3.86494868982031E-06 8.81840723850667E-05 3.79879363506025E-04
1.33749051994512E-04 -2.24136093497915E-04 -3.85069613525360E-04
-3.46535864825678E-03 -6.92528801167083E-04 -1.35902009662126E-03
1.01953148604919E-04 -2.23698922164039E-04 -1.11116787147001E-03
-1.99870167790182E-03 1.17119707460279E-03 4.19890774614870E-04
-1.41281441845764E-03 2.61182704328395E-04 1.44789569964367E-03
-1.21323590386906E-04 2.08861447318531E-04 4.72922002301192E-04
9.25892729220847E-03 -2.46768462391436E-03 -6.84003492749799E-03
-2.09518872260980E-03 -1.01061455709109E-04 -1.32043104014135E-03
-2.94673574410217E-03 -7.65030787817483E-04 1.93794374981249E-03
Cartesian forces (hart/bohr); max,rms= 6.96088E-02 2.19411E-02 (free atoms)
-3.26400173160484E-03 -3.38502012459871E-03 7.22307094497210E-04
5.06762260634795E-03 6.97731626620003E-03 6.85973988019804E-03
-9.60423789328847E-03 2.45469254060587E-03 -7.30391337419800E-03
-1.93392338198540E-04 2.10984721237963E-02 -2.45851766556028E-03
-3.59758216871216E-03 4.62598173265535E-03 -7.26567926631994E-03
3.99303888747796E-02 -1.86705681161206E-02 1.06336395791141E-02
1.52499969601952E-02 7.77210328707225E-03 -9.16971341283101E-03
4.73980754119707E-02 -7.23548149803018E-03 3.04567913145897E-02
1.15033957284959E-02 -1.72039858491628E-02 1.16587037492249E-02
-4.38530853296690E-02 1.39010631155376E-02 -3.41298674287468E-02
-2.65207755042199E-02 1.44574137024255E-02 9.06277749313319E-04
-3.85112740759620E-02 6.49100618571470E-03 -3.06032291099469E-03
8.84739225607422E-03 -1.50142088676247E-02 -9.88881320698582E-04
-1.40807431578081E-02 -2.76943851589191E-02 -2.57218233860862E-04
-3.05609589282380E-02 1.42868338219041E-03 1.24572983704768E-02
-1.60445608342927E-02 1.76038716650722E-03 -1.45709367322551E-02
4.14467728248868E-03 1.13331224208741E-02 -2.58511790429128E-02
3.07933977261346E-03 -1.96713669662879E-02 1.93509748408889E-03
1.72413117995322E-02 1.20862082474580E-02 2.96311217001204E-02
2.42709121247576E-02 -2.27267289830380E-03 2.40149669750471E-02
2.24595089574721E-02 -4.27563713146194E-02 -1.00305746554176E-02
2.00035573714476E-02 3.13086370502082E-02 -2.14577214430083E-02
-3.51427730220379E-02 -1.28599512833441E-02 -5.73357399082096E-02
-1.78217284687284E-02 2.93557255314697E-02 -3.76317037280620E-02
-6.96088016726564E-02 2.98804477577100E-02 9.26408174831761E-03
-2.92576559758808E-03 -6.24406541843509E-03 -3.07392803282994E-02
-2.18105056532927E-02 -7.94280896027681E-03 3.54086608545242E-02
2.28491024767020E-02 -1.10340675675370E-02 2.44183707129352E-02
-8.25954656973649E-04 9.07367364523650E-03 1.90574966759011E-02
1.79528840526196E-02 -1.58862289577840E-02 1.99527662871593E-02
1.25204795516155E-03 5.79971271600313E-03 2.61450209594456E-02
3.44466570424835E-02 -1.97820026962746E-06 3.17813895617509E-02
3.86692703601288E-02 -1.93148569035109E-03 -3.30524812453296E-02
At the end of Moldyn step 5, ham= -1.28228132916374E+02 Ha.
At the end of Moldyn step 5, POT.En.= -1.28524099852451E+02 Ha.
KIN+POT.En.= -1.28285787204139E+02 Ha.
TEMP TKA = 1.10000000000000E+03 1.38205873748295E+00
EKIN = 2.38312648312873E-01
MOLDYN STEP NUMBER 6
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -128.26113506712 -1.283E+02 1.851E-04 1.081E+03 1.931E-01
2.437E-01
ETOT 2 -128.32683255298 -6.570E-02 1.280E-05 2.099E+02 2.419E-02
2.598E-01
ETOT 3 -128.34408866431 -1.726E-02 5.545E-05 1.106E+01 1.721E-02
2.717E-01
ETOT 4 -128.34434771731 -2.591E-04 1.267E-05 2.039E+00 2.106E-03
2.735E-01
ETOT 5 -128.34458850016 -2.408E-04 3.157E-06 2.606E-02 1.658E-03
2.749E-01
ETOT 6 -128.34451299550 7.550E-05 3.896E-06 7.785E-03 1.126E-04
2.750E-01
ETOT 7 -128.34457097398 -5.798E-05 2.067E-06 1.443E-04 1.315E-04
2.752E-01
ETOT 8 -128.34452063683 5.034E-05 2.884E-06 4.103E-05 1.970E-05
2.752E-01
ETOT 9 -128.34455008162 -2.944E-05 1.593E-06 5.403E-06 1.726E-05
2.752E-01
ETOT 10 -128.34451177646 3.831E-05 2.313E-06 1.790E-06 1.429E-05
2.752E-01
ETOT 11 -128.34452557967 -1.380E-05 1.250E-06 3.237E-07 1.440E-05
2.752E-01
ETOT 12 -128.34449428904 3.129E-05 1.859E-06 9.893E-08 1.173E-05
2.752E-01
ETOT 13 -128.34450016358 -5.875E-06 9.821E-07 5.980E-08 1.229E-05
2.752E-01
ETOT 14 -128.34447399369 2.617E-05 1.484E-06 2.023E-08 1.048E-05
2.752E-01
ETOT 15 -128.34447580321 -1.810E-06 7.679E-07 2.807E-08 1.046E-05
2.752E-01
ETOT 16 -128.34445388759 2.192E-05 1.174E-06 5.269E-08 9.385E-06
2.752E-01
ETOT 17 -128.34445342013 4.675E-07 5.971E-07 4.041E-07 8.892E-06
2.752E-01
ETOT 18 -128.34443467147 1.875E-05 9.212E-07 7.692E-08 8.399E-06
2.752E-01
ETOT 19 -128.34443262496 2.047E-06 4.621E-07 1.854E-09 7.614E-06
2.752E-01
ETOT 20 -128.34441683819 1.579E-05 7.182E-07 4.545E-09 7.473E-06
2.752E-01
ETOT 21 -128.34441423763 2.601E-06 3.559E-07 1.968E-08 6.442E-06
2.752E-01
ETOT 22 -128.34440075115 1.349E-05 5.570E-07 3.918E-08 6.625E-06
2.752E-01
ETOT 23 -128.34439784926 2.902E-06 2.732E-07 7.786E-08 5.473E-06
2.752E-01
ETOT 24 -128.34438626592 1.158E-05 4.302E-07 5.537E-08 5.851E-06
2.752E-01
ETOT 25 -128.34438312655 3.139E-06 2.093E-07 8.060E-09 4.675E-06
2.752E-01
ETOT 26 -128.34437329442 9.832E-06 3.312E-07 8.032E-09 5.153E-06
2.751E-01
ETOT 27 -128.34437030923 2.985E-06 1.599E-07 6.648E-09 3.966E-06
2.751E-01
ETOT 28 -128.34436172603 8.583E-06 2.544E-07 6.419E-08 4.531E-06
2.751E-01
At SCF step 28, forces are converged :
for the second time, max diff in force= 4.531E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.81592811E-05 sigma(3 2)= -2.21553831E-05
sigma(2 2)= 8.95158797E-05 sigma(3 1)= 5.46472325E-05
sigma(3 3)= 3.55526251E-05 sigma(2 1)= -9.93878246E-06
prt_cml2 : about to open file molecularDO_TIM6_CML.xml
converged velocities for T=3.4834966E-03
Cartesian coordinates (bohr)
1.09850324094023E+01 5.68583564102495E+00 1.50784228430589E+01
2.68720868300760E-01 3.37430452421991E+00 1.44246251524711E+01
1.42483353561529E+00 1.08341044783127E+01 1.45504666901094E+01
6.01406094805187E+00 1.06618884424752E+01 1.45994098825703E+01
7.04106055431144E+00 3.65252114327639E+00 1.45481682866241E+01
-4.13356620516175E-02 7.15715292980058E-02 1.16445098161083E+01
-3.57350088934028E-03 7.20671976721639E+00 1.20720491697624E+01
6.96677477821361E+00 5.00647751398546E-02 1.17150064806552E+01
6.87779983238123E+00 7.45475660621478E+00 1.18719547848155E+01
3.82854727162916E+00 -9.28227979412411E-02 9.19988319372097E+00
3.75474704294099E+00 7.06813573493250E+00 9.11557046665980E+00
1.10497273343086E+01 -1.40298461378598E-01 9.23411857927805E+00
1.06553841516246E+01 7.49941024051433E+00 9.68311848325051E+00
3.84942058061319E+00 3.73972105257523E+00 6.55842776472427E+00
3.77363366378916E+00 1.07326989023039E+01 6.60489469501814E+00
1.10661951989413E+01 3.78555433434256E+00 7.10331139165413E+00
1.06778962682612E+01 1.06892059185995E+01 6.82031833552415E+00
2.07561547579458E-02 3.83221513575893E+00 4.12993976006760E+00
-8.50836158501929E-02 1.07882512966772E+01 4.02380896292120E+00
7.27229473312869E+00 3.64251170804857E+00 3.98362064329932E+00
7.06713595990998E+00 1.09740570551997E+01 4.04669370985617E+00
1.26423570491329E-01 -1.16884535693245E-01 1.66344285265626E+00
2.79075479264302E-01 7.38305221083112E+00 1.67633693014046E+00
7.35019747686602E+00 -4.69719095642427E-03 1.89024966374280E+00
7.24078845392588E+00 6.98836457167790E+00 1.36827262090588E+00
-3.69625560731195E+00 -6.83478015110438E-01 6.63135912572859E-02
1.83956637499726E+00 2.57781103260445E-01 -1.32516057484320E+00
-2.76686455981487E+00 8.41804774978365E+00 3.97322128541185E-02
1.19052356928555E+00 6.62209349656976E+00 -5.75854969962717E-01
5.46256935986170E+00 8.64478582986800E-01 -4.47969373014720E-01
1.27768873850001E+01 -1.56090675513809E+00 -2.90314995095458E+00
4.21187359900412E+00 7.00614363972639E+00 -8.75846242300743E-01
8.45920519713019E+00 6.60832003837751E+00 3.28740559863896E-02
Velocities (bohr/(atomic time unit))
1.83658347639864E-04 3.23172938850624E-04 1.76600236081291E-05
-6.69164656466810E-05 -1.48750209415400E-04 -7.30609466968208E-05
1.81168497107783E-04 7.33058969173871E-05 6.53506454044798E-05
7.73189234690905E-05 -1.07133942393231E-04 1.34054201620039E-04
1.85782199204489E-04 1.91300063890174E-04 5.50908033609641E-05
-9.92046762231301E-05 1.51983593774398E-04 -1.30837282446430E-04
-1.36107608468070E-04 2.22686324821647E-06 2.36178249557535E-04
1.47674474750779E-04 1.77489674247369E-04 4.65764757226070E-05
-1.57700344224529E-04 1.91961504172648E-04 8.92954787610745E-05
6.97444884756945E-05 -9.93228606293376E-05 4.89157560555669E-06
5.79005881448386E-05 1.02151129231774E-04 3.48358258322778E-05
9.73977506995522E-05 7.45882713033721E-05 -2.80689228140495E-04
-1.69340470045786E-04 1.62281151623294E-04 3.19095468114667E-04
2.31397976478526E-04 9.76045790296811E-05 1.14793513724678E-04
5.85018941769675E-05 -4.06541523372400E-05 -7.62090989238998E-05
2.21465483616474E-04 2.78916684268958E-04 9.40578986371681E-05
-1.56696897448187E-04 -8.77713791250194E-05 2.61073628876346E-05
2.23565773081822E-04 1.91736603520719E-04 -2.39545012093872E-05
-4.79400397748178E-05 2.35766808591211E-05 1.22140464545466E-06
1.68574813405096E-05 4.57726812263459E-05 -9.83203992499123E-05
-4.66283702607002E-05 -1.01124778542394E-05 -1.63050082048482E-04
2.12104858587195E-04 -9.52069271402007E-06 1.32120303623424E-05
2.72944076297992E-04 1.26438089538744E-04 -1.55800294518722E-04
-2.38355593847782E-05 1.38814900409688E-04 2.69271495144456E-04
-1.99449663700768E-04 -1.05764358098245E-04 -1.41968036303647E-04
-3.18610635965063E-03 -7.91389026131815E-04 -2.36920776421457E-03
-1.06790503816159E-03 -6.00723799375446E-04 1.01680565759691E-03
-4.39123938719606E-04 4.68139081287726E-04 1.71769776105703E-03
-1.16579640869430E-03 5.92953207065517E-04 1.78378277021724E-03
9.16728665011801E-04 -6.98796676547089E-04 1.57337052260493E-03
8.53621826533264E-03 -2.03790165238291E-03 -5.04194051146871E-03
5.35438438027389E-05 -9.53138390962497E-05 5.16262567593649E-04
4.56539701468790E-03 -2.00623083192996E-03 -5.52784597769412E-03
Cartesian forces (hart/bohr); max,rms= 2.75142E-01 5.48548E-02 (free atoms)
-3.68760252987725E-03 -4.38402782609449E-03 1.33201459889442E-03
5.54833817906647E-03 8.29923842630868E-03 8.48198724682109E-03
-1.05389474991720E-02 2.30664223845188E-03 -7.91302230930701E-03
-4.08662837748038E-04 2.43252498583651E-02 -1.47320991499725E-03
-3.83728773160915E-03 4.75645808596084E-03 -7.97534112298245E-03
4.49025073704312E-02 -2.03406787264864E-02 1.19767874906067E-02
1.78032338539023E-02 9.29944653675550E-03 -1.08216565434442E-02
5.21051120414699E-02 -7.21952452666229E-03 3.36354891897908E-02
1.28507348985671E-02 -1.97339881934251E-02 1.27172950533230E-02
-4.85409525911598E-02 1.46980834926405E-02 -3.72730229821388E-02
-3.06336964262747E-02 1.52536405995073E-02 5.10724750054650E-05
-4.27940468445303E-02 6.64458651171225E-03 -4.14004614766057E-03
1.08441109616787E-02 -1.62541274748990E-02 -1.64140912919096E-03
-1.42151959279473E-02 -3.07147816278771E-02 -7.19410301410768E-04
-3.29161201960630E-02 1.63745111842029E-03 1.43529051530536E-02
-1.73829237627829E-02 1.39696237483472E-03 -1.57419870766704E-02
4.04017812589181E-03 1.27774245095554E-02 -2.80739433155180E-02
3.25741882608363E-03 -1.93857457244528E-02 4.59055943688635E-03
1.55662422197368E-02 9.12049917750378E-03 3.18068555526664E-02
2.39871874786004E-02 1.45247819408787E-03 2.89813913987175E-02
2.39249862571203E-02 -4.98935518290181E-02 -8.46445203072891E-03
3.31323619695886E-03 3.00023393472964E-02 -4.31311621935876E-02
-5.39142902285244E-02 -7.06283611076698E-03 -3.96194219969244E-02
-3.78022588595308E-03 3.16055108947254E-02 -5.02992588930247E-02
-2.75142299356309E-01 7.86376813560048E-02 2.19547090061524E-01
3.78485328711184E-03 4.96489767503579E-04 -1.17759607665758E-02
-2.26719890153493E-02 -7.12074852180640E-03 4.28796135711033E-02
3.11689414388495E-02 -1.25510100250610E-02 2.64408655180570E-02
6.27266857890792E-03 4.36426208906145E-03 -2.09635375566855E-03
2.14303284997846E-02 -1.82584014158384E-02 2.35037664904090E-02
-2.65140635302968E-03 3.64985974342774E-03 2.32706870476018E-02
4.18452840654879E-02 -6.46772945431488E-05 3.47658143927529E-02
2.40470284906681E-01 -4.77402050251922E-02 -2.47174536197383E-01
At the end of Moldyn step 6, ham= -1.28029315517035E+02 Ha.
At the end of Moldyn step 6, POT.En.= -1.28344361726035E+02 Ha.
KIN+POT.En.= -1.28122754112511E+02 Ha.
TEMP TKA = 1.10000000000000E+03 1.28518037431706E+00
EKIN = 2.21607613523738E-01
MOLDYN STEP NUMBER 7
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -128.17334744271 -1.282E+02 4.397E-05 2.747E+02 1.801E-01
4.298E-01
ETOT 2 -128.20376250755 -3.042E-02 1.111E-05 4.754E+01 1.101E-02
4.349E-01
ETOT 3 -128.21066097390 -6.898E-03 1.714E-05 7.056E+00 7.096E-03
4.385E-01
ETOT 4 -128.21085799247 -1.970E-04 1.288E-05 1.113E+00 1.742E-03
4.395E-01
ETOT 5 -128.21098552216 -1.275E-04 6.345E-06 1.508E-02 1.099E-03
4.400E-01
ETOT 6 -128.21094799719 3.752E-05 9.001E-06 3.558E-03 1.222E-04
4.400E-01
ETOT 7 -128.21099897234 -5.098E-05 4.485E-06 1.294E-04 1.479E-04
4.400E-01
ETOT 8 -128.21097915172 1.982E-05 6.575E-06 7.074E-05 3.296E-05
4.400E-01
ETOT 9 -128.21102310259 -4.395E-05 3.232E-06 2.014E-05 1.329E-05
4.401E-01
ETOT 10 -128.21100749731 1.561E-05 4.729E-06 6.291E-06 2.216E-05
4.401E-01
ETOT 11 -128.21103839977 -3.090E-05 2.280E-06 1.144E-06 9.796E-06
4.401E-01
ETOT 12 -128.21102469025 1.371E-05 3.324E-06 1.029E-07 1.404E-05
4.401E-01
ETOT 13 -128.21104700716 -2.232E-05 1.575E-06 9.076E-08 7.827E-06
4.401E-01
ETOT 14 -128.21103510238 1.190E-05 2.293E-06 4.899E-07 1.044E-05
4.400E-01
ETOT 15 -128.21105126060 -1.616E-05 1.072E-06 2.157E-07 6.201E-06
4.400E-01
ETOT 16 -128.21104042514 1.084E-05 1.558E-06 4.063E-07 9.024E-06
4.400E-01
ETOT 17 -128.21105250218 -1.208E-05 7.209E-07 4.292E-08 5.323E-06
4.400E-01
ETOT 18 -128.21104338249 9.120E-06 1.049E-06 3.290E-08 7.626E-06
4.400E-01
ETOT 19 -128.21105188032 -8.498E-06 4.812E-07 2.809E-07 4.926E-06
4.400E-01
ETOT 20 -128.21104443078 7.450E-06 7.012E-07 1.383E-08 6.367E-06
4.400E-01
ETOT 21 -128.21105081464 -6.384E-06 3.196E-07 4.641E-09 4.380E-06
4.400E-01
ETOT 22 -128.21104434451 6.470E-06 4.665E-07 1.138E-09 5.276E-06
4.400E-01
ETOT 23 -128.21104913910 -4.795E-06 2.116E-07 1.723E-09 3.799E-06
4.400E-01
ETOT 24 -128.21104378625 5.353E-06 3.095E-07 2.689E-09 4.345E-06
4.400E-01
At SCF step 24, forces are converged :
for the second time, max diff in force= 4.345E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.32231929E-05 sigma(3 2)= -3.79000138E-05
sigma(2 2)= 8.00880012E-05 sigma(3 1)= 8.43275865E-05
sigma(3 3)= -1.71421364E-05 sigma(2 1)= 1.11315983E-06
prt_cml2 : about to open file molecularDO_TIM7_CML.xml
converged velocities for T=3.4834966E-03
Cartesian coordinates (bohr)
1.10022765473351E+01 5.71638471322466E+00 1.50802457043364E+01
2.62509823239452E-01 3.36035014721199E+00 1.44179325396482E+01
1.44181331959491E+00 1.08412155450747E+01 1.45564410742441E+01
6.02145726903224E+00 1.06525098430333E+01 1.46122054999014E+01
7.05872792692158E+00 3.67103204136061E+00 1.45531569484355E+01
-4.64594780723007E-02 8.41531534546355E-02 1.16331382995852E+01
-1.48811709220464E-02 7.20784142664730E+00 1.20936307898270E+01
6.98601859414750E+00 6.63726884539083E-02 1.17227559197926E+01
6.86393875173572E+00 7.47122950018751E+00 1.18817560632412E+01
3.83049188870485E+00 -1.00907781251388E-01 9.19671189208536E+00
3.75730524884676E+00 7.07941697704796E+00 9.11891458711449E+00
1.10548838678435E+01 -1.32499994664758E-01 9.20680923329494E+00
1.06402113533937E+01 7.51337802339974E+00 9.71354456692919E+00
3.87021257374831E+00 3.74607710229529E+00 6.56936085471789E+00
3.77602659976333E+00 1.07289619808308E+01 6.59899153354272E+00
1.10857257606430E+01 3.81242587959534E+00 7.11078976020802E+00
1.06632709105925E+01 1.06820406078295E+01 6.82007904430519E+00
4.25038233843132E-02 3.84870048246074E+00 4.12809196492915E+00
-8.81585941889691E-02 1.07914019324213E+01 4.02703237507895E+00
7.27625322834034E+00 3.64704102811073E+00 3.97702669258560E+00
7.06500304522662E+00 1.09682150117889E+01 4.03023814461889E+00
1.47078122679356E-01 -1.14867023691199E-01 1.66049697455903E+00
2.99972695650998E-01 7.39448195839943E+00 1.65753361013879E+00
7.34754357106122E+00 1.16953627269909E-02 1.91114790363534E+00
7.19479944512176E+00 6.98590664852053E+00 1.37610601401120E+00
-3.99135506398310E+00 -7.57984255617408E-01 -1.92828878333097E-01
1.67550692533173E+00 1.80822040971413E-01 -1.11100831794434E+00
-2.72413627914390E+00 8.42876550632562E+00 2.76332724149170E-01
1.09584777759332E+00 6.69080651528230E+00 -4.10578105899420E-01
5.60875911767274E+00 7.47810090108814E-01 -2.33195824769663E-01
1.35878977360605E+01 -1.74631423565060E+00 -3.32311078074108E+00
4.33087921614322E+00 6.99683147768295E+00 -7.31752766680562E-01
9.55120403559600E+00 6.28610091656684E+00 -1.16962302329712E+00
Velocities (bohr/(atomic time unit))
1.54881208810652E-04 2.76281044949751E-04 1.85805924478590E-05
-5.51675695402766E-05 -1.25187235157090E-04 -5.82652911656743E-05
1.52430382024950E-04 6.61688613707880E-05 5.21688845670741E-05
6.78914798811460E-05 -7.72195434624597E-05 1.17681183972263E-04
1.61221438867824E-04 1.71955610344937E-04 4.31262151176484E-05
-5.11516738635471E-06 9.63850435395180E-05 -9.39097145785428E-05
-8.65578039191011E-05 1.96604030898932E-05 1.87877389123414E-04
2.24699896065676E-04 1.43273367815280E-04 1.01785891498210E-04
-1.14846741264982E-04 1.31868255277274E-04 1.01954503371131E-04
-2.65117716763026E-05 -6.07640306934317E-05 -6.28574372640800E-05
-5.85915739145541E-06 1.17752929015319E-04 3.03546640287763E-05
6.89449790651795E-06 7.78216341482148E-05 -2.55703998207978E-04
-1.28977191589871E-04 1.13232942540102E-04 2.77440134070874E-04
1.78420869610461E-04 2.87655425040950E-05 9.92930346721436E-05
-8.33973639361891E-06 -3.25061441686735E-05 -4.06577280244265E-05
1.63946177309102E-04 2.48420649325535E-04 5.39278809535232E-05
-1.30229998813173E-04 -5.38005849565969E-05 -2.87223649384724E-05
2.02288229852372E-04 1.33813137709066E-04 -1.17223204577718E-05
-1.53873473179089E-05 3.63573989925801E-05 5.83306720709357E-05
5.91902769961864E-05 4.69635864950987E-05 -3.10168720978514E-05
2.19496274078802E-06 -1.03159061853466E-04 -1.57442898077752E-04
1.91985931951345E-04 4.52881731412762E-05 -6.94956162049344E-05
1.24491838832429E-04 1.13613167566460E-04 -1.59752635809313E-04
-1.45757654691295E-05 1.73968238653272E-04 1.36083888578592E-04
-8.17976766083787E-04 1.11561958583215E-04 4.42359612100845E-04
-2.87915561057346E-03 -4.76475508206226E-04 -2.03915230733135E-03
-2.05661525234691E-03 -8.83415946658631E-04 3.03848456942870E-03
1.19298261466005E-03 -2.37718731990733E-04 2.79169147798274E-03
-2.41772523754353E-04 3.41854022868261E-04 1.45777727621671E-04
1.78847982729851E-03 -1.49685798418038E-03 2.48747717651659E-03
7.40975670988415E-03 -1.65833780290226E-03 -3.51347693729362E-03
2.19498910364362E-03 -7.99891124380017E-05 2.18878093582671E-03
2.01751145600762E-02 -5.87937168054071E-03 -2.20874483909642E-02
Cartesian forces (hart/bohr); max,rms= 4.40047E-01 9.05041E-02 (free atoms)
-4.24882314534869E-03 -5.41394422820149E-03 2.00774472101948E-03
5.91664350979720E-03 9.60652834619444E-03 9.87655505231932E-03
-1.13875220917117E-02 2.15115086908363E-03 -8.35235949355712E-03
-5.27790643359518E-04 2.69876730383073E-02 -2.33145085750057E-04
-4.07711468491295E-03 4.74105064596067E-03 -8.26610448539152E-03
4.67734256337468E-02 -2.15902034159780E-02 1.19535274680033E-02
1.94794720002482E-02 1.03889843917839E-02 -1.19504586329440E-02
5.29556251351044E-02 -7.57730750119680E-03 3.38971656734871E-02
1.41506301055379E-02 -2.19558602441450E-02 1.30752679826537E-02
-4.94084440388178E-02 1.51792592833712E-02 -3.74627432427521E-02
-3.27132204063901E-02 1.54986382585752E-02 -4.69195573781597E-04
-4.51287593420932E-02 6.73266895367835E-03 -4.86483980198954E-03
1.18603087565155E-02 -1.70386939580635E-02 -2.86502662160381E-03
-1.43864604403776E-02 -3.30774310256710E-02 -1.47487709190618E-03
-3.37808412934669E-02 2.09749779604226E-03 1.52089782133070E-02
-1.75746806634821E-02 1.24422386651237E-03 -1.65737788131526E-02
4.86100927542590E-03 1.35099003175583E-02 -2.95061420002800E-02
2.38272591921792E-03 -1.99195037424031E-02 5.87803325712170E-03
1.43659012410726E-02 8.19056775219768E-03 3.18927142249792E-02
2.53223350342828E-02 5.87412020511566E-03 3.30085662695351E-02
2.42817554638930E-02 -5.49554331195926E-02 -6.67576606277941E-03
2.11325060045747E-03 2.97293395839349E-02 -4.71565303934433E-02
-7.54649880666375E-02 9.37216610914233E-03 1.47939092848298E-02
1.09573545087113E-02 2.57069562105945E-02 -6.25782243531416E-02
-4.39178539685930E-01 1.49290681546811E-01 4.11957773239149E-01
-6.52108679642842E-03 8.35376644160621E-03 1.38062617735590E-02
-2.18314070093921E-02 -6.99364228471626E-03 4.26288091695991E-02
3.19332203067221E-02 -1.34303680051733E-02 2.45254757272087E-02
2.51369925227617E-02 -1.16002277490757E-02 -5.49139239836059E-02
1.76916282521211E-02 -1.68956906959781E-02 2.03992891124272E-02
-2.15926284100937E-03 1.91625408950521E-03 1.40341665573523E-02
4.39125880771243E-02 2.28072089670930E-04 3.44456050620745E-02
4.04294074806618E-01 -1.16351193825452E-01 -4.40046727152547E-01
At the end of Moldyn step 7, ham= -1.26946076548147E+02 Ha.
At the end of Moldyn step 7, POT.En.= -1.28211043786253E+02 Ha.
KIN+POT.En.= -1.27185368326863E+02 Ha.
TEMP TKA = 1.10000000000000E+03 5.94825218261844E+00
EKIN = 1.02567545939061E+00
MOLDYN STEP NUMBER 8
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -128.19367615979 -1.282E+02 1.873E-04 1.681E+03 4.073E-01
1.240E-01
ETOT 2 -128.34282183553 -1.491E-01 2.591E-05 3.584E+02 3.770E-02
1.290E-01
ETOT 3 -128.37933548350 -3.651E-02 1.214E-04 3.806E+01 3.414E-02
1.344E-01
ETOT 4 -128.38036574326 -1.030E-03 3.222E-05 1.031E+01 1.628E-03
1.354E-01
ETOT 5 -128.38116180804 -7.961E-04 8.377E-06 1.933E-01 2.418E-03
1.362E-01
ETOT 6 -128.38111392723 4.788E-05 7.735E-06 1.365E-02 3.006E-04
1.362E-01
ETOT 7 -128.38121279300 -9.887E-05 2.810E-06 1.833E-03 1.601E-04
1.362E-01
ETOT 8 -128.38117385873 3.893E-05 3.055E-06 1.251E-03 9.974E-05
1.362E-01
ETOT 9 -128.38120959138 -3.573E-05 1.250E-06 3.831E-04 3.529E-05
1.362E-01
ETOT 10 -128.38118260569 2.699E-05 1.381E-06 7.145E-05 2.169E-05
1.362E-01
ETOT 11 -128.38119901777 -1.641E-05 5.795E-07 8.506E-06 7.034E-06
1.362E-01
ETOT 12 -128.38118230236 1.672E-05 6.440E-07 4.619E-07 8.211E-06
1.362E-01
ETOT 13 -128.38119084179 -8.539E-06 2.716E-07 2.783E-07 4.452E-06
1.362E-01
ETOT 14 -128.38118057555 1.027E-05 3.030E-07 1.590E-07 5.565E-06
1.362E-01
ETOT 15 -128.38118520185 -4.626E-06 1.279E-07 5.170E-08 3.014E-06
1.362E-01
ETOT 16 -128.38117867759 6.524E-06 1.431E-07 1.195E-08 3.800E-06
1.362E-01
At SCF step 16, forces are converged :
for the second time, max diff in force= 3.800E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.15428531E-04 sigma(3 2)= -1.58209041E-05
sigma(2 2)= 8.24663884E-05 sigma(3 1)= -9.66080074E-06
sigma(3 3)= 4.51610564E-05 sigma(2 1)= -2.05483007E-05
prt_cml2 : about to open file molecularDO_TIM8_CML.xml
converged velocities for T=3.4834966E-03
Cartesian coordinates (bohr)
1.10160086511644E+01 5.74109185001490E+00 1.50821389615485E+01
2.57687354392705E-01 3.34926707718849E+00 1.44129720942379E+01
1.45531961202028E+00 1.08473382505868E+01 1.45609004670228E+01
6.02763924402809E+00 1.06464445337827E+01 1.46229461193648E+01
7.07330484208501E+00 3.68691226534538E+00 1.45567935296476E+01
-4.23586955288884E-02 9.08485380059094E-02 1.16257278731926E+01
-2.08850616731605E-02 7.21065184783437E+00 1.21096246475871E+01
7.01171475742675E+00 7.87194487029106E-02 1.17353636589548E+01
6.85483048412823E+00 7.48113025727024E+00 1.18923456854898E+01
3.82324491729390E+00 -1.04975604079927E-01 9.18731170626816E+00
3.75357521146270E+00 7.09168632073556E+00 9.12164139946555E+00
1.10511062338899E+01 -1.24734134548955E-01 9.18297777963645E+00
1.06295887133066E+01 7.52205682902235E+00 9.73860651006468E+00
3.88510475453528E+00 3.74547416107605E+00 6.57828637165870E+00
3.77196571651043E+00 1.07261976734702E+01 6.59676314941326E+00
1.10989844344031E+01 3.83523846420767E+00 7.11409696784484E+00
1.06518502684986E+01 1.06784458016082E+01 6.81457386253645E+00
6.12138007284201E-02 3.85897776330074E+00 4.12759529597604E+00
-8.81610853137746E-02 1.07955227764757E+01 4.03547509733538E+00
7.28413278852793E+00 3.65190442534759E+00 3.97741726887975E+00
7.06757495245813E+00 1.09534252428291E+01 4.01520513024062E+00
1.64820756881598E-01 -1.07826901064989E-01 1.64954372941527E+00
3.03973847030788E-01 7.40577484434441E+00 1.64438640297860E+00
7.34728232377219E+00 3.00964567742301E-02 1.91746644145851E+00
7.07719310070912E+00 7.01067696339454E+00 1.45674454332605E+00
-4.27208672942665E+00 -7.78773116751683E-01 -3.41516870208983E-01
1.42824332452787E+00 8.10979139287185E-02 -7.17463660957463E-01
-2.52826803688286E+00 8.37050400338550E+00 5.98070508450666E-01
1.14216906453468E+00 6.69046430114341E+00 -5.46699424438383E-01
5.82026532532140E+00 5.65106986150724E-01 4.95260622885981E-02
1.42588387269769E+01 -1.89257431571854E+00 -3.60584533841331E+00
4.65087141973284E+00 6.99014581723879E+00 -4.38090055135401E-01
1.24942281091454E+01 5.43244570226937E+00 -4.38461562220645E+00
Velocities (bohr/(atomic time unit))
1.11264259845269E-04 2.02216049460740E-04 1.79582118512873E-05
-3.86893507067799E-05 -8.97381205043278E-05 -3.82212794408805E-05
1.09686891541191E-04 5.21263423439487E-05 3.48055766151711E-05
5.17534913717542E-05 -4.19920898891598E-05 9.05467939664091E-05
1.21140640094133E-04 1.34903394268631E-04 2.80662566406560E-05
7.17055794864604E-05 3.71852157091418E-05 -5.31766978208123E-05
-3.37901048969162E-05 3.26105801035625E-05 1.24124690780502E-04
2.57354233323803E-04 9.71807132557433E-05 1.31722240638897E-04
-6.43690857620058E-05 6.41579336567539E-05 9.90612624298469E-05
-9.78559995599482E-05 -2.06049519992834E-05 -1.07171096140267E-04
-5.88238400830095E-05 1.15551195637693E-04 2.25399487230456E-05
-6.91666579853850E-05 7.06071612198683E-05 -2.04018459132399E-04
-7.95074650161145E-05 5.87370937709092E-05 2.06725823900820E-04
1.12281690666949E-04 -3.20590311674388E-05 7.29045278324537E-05
-6.13817124224041E-05 -2.19203716873022E-05 -6.58809070053396E-06
9.74241588568643E-05 1.92966792187434E-04 1.36809436011914E-05
-9.05638542878123E-05 -1.90391958678460E-05 -7.06772401780656E-05
1.57842330875173E-04 6.95342998003959E-05 4.13972917930102E-07
1.01337452214134E-05 4.09296001749193E-05 9.48343292263068E-05
9.14611585833132E-05 4.71314360109793E-05 3.21119810942369E-05
4.16615951077891E-05 -1.68409835629395E-04 -1.29351898599318E-04
1.50832769925330E-04 8.36805280884856E-05 -1.15753480766002E-04
-4.63984839632196E-05 1.25530286981194E-04 -2.60602687775174E-05
2.30760907505007E-05 1.64866802851594E-04 7.95559807274667E-06
-9.94191004773703E-04 2.24330640479283E-04 6.24920130241335E-04
-2.68999687956563E-03 9.54307855439738E-05 -6.49393289635645E-04
-2.49203454819949E-03 -1.00528451303243E-03 4.00024927158053E-03
2.33912926548925E-03 -8.36409794790107E-04 3.14459675522945E-03
1.65830304784182E-03 -8.64581756221440E-04 -4.25881002516278E-03
1.76385326880344E-03 -1.74256841317433E-03 2.38048829779890E-03
5.62040902507852E-03 -1.19129052682213E-03 -2.18147561889865E-03
3.65515714940576E-03 -5.00730825513889E-05 3.22393322592012E-03
2.39625987225746E-02 -6.87220457175984E-03 -2.61852670525728E-02
Cartesian forces (hart/bohr); max,rms= 1.36220E-01 3.06501E-02 (free atoms)
-5.02938665279022E-03 -6.57944037845589E-03 2.49682981845937E-03
5.96201858846988E-03 1.10310840393596E-02 1.12523113548274E-02
-1.23758861663041E-02 2.20024454920698E-03 -8.66917197006910E-03
-6.30664452005950E-04 2.91740949183223E-02 9.51514417776335E-04
-4.38844988493277E-03 4.74881224786978E-03 -8.10092302543827E-03
4.53857744072149E-02 -2.32452146611953E-02 1.10807401778753E-02
2.03018003992023E-02 1.09599606730574E-02 -1.25175008985010E-02
5.04808822051690E-02 -8.00554016594556E-03 3.14119536877316E-02
1.48273101863618E-02 -2.31991791478964E-02 1.22779033195794E-02
-4.50358206869534E-02 1.65441803051471E-02 -3.43389983695003E-02
-3.34852289536066E-02 1.51720643617566E-02 -4.55265124590215E-04
-4.56008631801759E-02 6.51932261072872E-03 -4.58326592916041E-03
1.18869873566258E-02 -1.72926283407028E-02 -4.71714844052690E-03
-1.56680511801639E-02 -3.28910371200651E-02 -2.55540505673913E-03
-3.32144171590896E-02 1.59416023076654E-03 1.47894386197672E-02
-1.70462941555733E-02 1.54907656039309E-03 -1.71930614216626E-02
6.58550947819607E-03 1.36087136571311E-02 -2.97525854372101E-02
7.57027927178581E-04 -2.05032948461425E-02 5.59000244247157E-03
1.23737390163573E-02 7.67902820213652E-03 2.91101292740531E-02
3.07662450879668E-02 7.63286648965350E-03 3.51300361147104E-02
2.44310844601376E-02 -5.37741802185729E-02 -3.69039616652854E-03
2.12065799915648E-03 2.98806373024735E-02 -2.88945435689217E-02
-9.75069336889148E-02 3.73301356715904E-02 1.02863700943570E-01
3.07938170252053E-02 1.24792925416033E-02 -5.50035978939096E-02
-7.23538215606092E-03 1.97208603409473E-02 -6.42044786559134E-02
-1.44745322814611E-02 1.18125970422908E-02 2.62402593663056E-02
-1.81160750178452E-02 -7.31601531022204E-03 3.03172362371097E-02
3.03157844864044E-02 -1.51673625871848E-02 1.92859243865301E-02
5.54971025369861E-02 -3.76830872213011E-02 -1.36220284839595E-01
-5.88009511049879E-04 -9.06553386338147E-03 2.08126509940579E-04
-7.67409612161716E-04 1.65047548717220E-03 8.49951086114113E-03
4.22545855525944E-02 2.67060620099881E-04 3.30721863440895E-02
-3.35769219741372E-02 1.31678460093594E-02 3.63188229223282E-02
At the end of Moldyn step 8, ham= -1.26092052793350E+02 Ha.
At the end of Moldyn step 8, POT.En.= -1.28381178677586E+02 Ha.
KIN+POT.En.= -1.26992870493039E+02 Ha.
TEMP TKA = 1.10000000000000E+03 8.05128670406986E+00
EKIN = 1.38830818454761E+00
MOLDYN STEP NUMBER 9
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -127.60897395901 -1.276E+02 5.896E-04 1.246E+04 7.443E-02
1.480E-01
ETOT 2 -127.80626323477 -1.973E-01 5.235E-04 1.008E+04 1.164E-01
9.899E-02
ETOT 3 -128.28075313194 -4.745E-01 1.868E-03 8.939E+02 6.429E-02
1.044E-01
ETOT 4 -128.31509841025 -3.435E-02 4.295E-05 1.217E+02 1.570E-02
9.192E-02
ETOT 5 -128.31523049394 -1.321E-04 3.506E-05 1.995E+02 1.026E-02
9.739E-02
ETOT 6 -128.32112054575 -5.890E-03 4.202E-06 9.039E+01 4.464E-03
9.410E-02
ETOT 7 -128.32515307567 -4.033E-03 5.026E-06 3.241E+00 7.780E-03
8.884E-02
ETOT 8 -128.32495478038 1.983E-04 1.244E-06 1.411E+00 5.247E-04
8.888E-02
ETOT 9 -128.32464394900 3.108E-04 8.791E-07 8.455E-02 7.403E-04
8.894E-02
ETOT 10 -128.32456854531 7.540E-05 3.313E-07 1.697E-02 1.020E-04
8.895E-02
ETOT 11 -128.32449188562 7.666E-05 2.689E-07 3.652E-03 9.727E-05
8.895E-02
ETOT 12 -128.32449824905 -6.363E-06 1.049E-07 1.768E-03 2.296E-05
8.895E-02
ETOT 13 -128.32451588966 -1.764E-05 8.757E-08 2.903E-04 2.920E-05
8.896E-02
ETOT 14 -128.32451761744 -1.728E-06 3.448E-08 1.101E-04 6.093E-06
8.896E-02
ETOT 15 -128.32452592405 -8.307E-06 2.900E-08 5.313E-07 8.692E-06
8.896E-02
ETOT 16 -128.32452504602 8.780E-07 1.158E-08 3.780E-07 6.224E-07
8.896E-02
ETOT 17 -128.32452650782 -1.462E-06 9.767E-09 4.947E-07 8.787E-07
8.896E-02
At SCF step 17, forces are converged :
for the second time, max diff in force= 8.787E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.94439264E-05 sigma(3 2)= -9.39605276E-06
sigma(2 2)= 8.09727742E-05 sigma(3 1)= -1.51062667E-05
sigma(3 3)= -5.52951208E-07 sigma(2 1)= -9.59493180E-06
prt_cml2 : about to open file molecularDO_TIM9_CML.xml
converged velocities for T=3.4834966E-03
Cartesian coordinates (bohr)
1.10245293993042E+01 5.75682792311681E+00 1.50838373467067E+01
2.54771953098096E-01 3.34240252311112E+00 1.44102882837600E+01
1.46375069790315E+00 1.08516408135435E+01 1.45634021895671E+01
6.03180796730659E+00 1.06441114250555E+01 1.46303148586947E+01
7.08295605494040E+00 3.69801272021434E+00 1.45587701997637E+01
-3.21183621750086E-02 9.15901965964639E-02 1.16225029600210E+01
-2.16391919014296E-02 7.21436354266801E+00 1.21184557279831E+01
7.03748944081226E+00 8.58088311050570E-02 1.17491003679203E+01
6.85106493458332E+00 7.48406108691886E+00 1.19015683157272E+01
3.81092068879286E+00 -1.05028771651245E-01 9.17527767285731E+00
3.74554048083015E+00 7.10252721617549E+00 9.12342257685910E+00
1.10410505362464E+01 -1.18378562420785E-01 9.16600554146846E+00
1.06243098603905E+01 7.52512544215392E+00 9.75488973170936E+00
3.89266891188170E+00 3.73966529606180E+00 6.58394176028438E+00
3.76375025727885E+00 1.07245779064934E+01 6.59767391540261E+00
1.11052105924143E+01 3.85101923803283E+00 7.11352594892826E+00
1.06451581397349E+01 1.06782327686559E+01 6.80594359626958E+00
7.40722895593477E-02 3.86260734242082E+00 4.12817475951274E+00
-8.61318451446864E-02 1.07995878524562E+01 4.04599924092421E+00
7.29454546005700E+00 3.65646731531293E+00 3.98344908880445E+00
7.07333536424817E+00 1.09345330446630E+01 4.00436776489903E+00
1.77244676664422E-01 -9.81309180735023E-02 1.63734627840583E+00
2.90692998858354E-01 7.41958801579567E+00 1.65232155638328E+00
7.35215878921132E+00 4.46687232973096E-02 1.91273902324989E+00
6.99596124416701E+00 7.03077277661638E+00 1.50109004005947E+00
-4.52935443989623E+00 -7.38898098508613E-01 -3.22707536260226E-01
1.17710001569183E+00 -2.02348616350728E-02 -3.10958463628234E-01
-2.25631042604605E+00 8.26148354736760E+00 9.05252075195061E-01
1.42750838716168E+00 6.51789016403801E+00 -1.26234011093198E+00
5.96152977143343E+00 3.99296407473948E-01 2.42901834790117E-01
1.47119795410762E+01 -1.98457234101503E+00 -3.75940590452081E+00
5.06191064602437E+00 6.98681686117267E+00 -8.69661214965380E-02
1.43437237801109E+01 4.91166000221488E+00 -6.40667643381169E+00
Velocities (bohr/(atomic time unit))
6.27102274740194E-05 1.17549081983671E-04 1.52615667316268E-05
-2.12456901735050E-05 -5.03221331573556E-05 -1.75830993360810E-05
6.26146049602965E-05 3.44808000450714E-05 1.71010632784634E-05
3.26466041299598E-05 -9.43260766492644E-06 5.84497946152070E-05
7.46397836859342E-05 8.85791986724086E-05 1.33482359058952E-05
1.13230594775098E-04 -1.25220330280632E-05 -1.82440950590971E-05
1.03136033490485E-05 3.76869460736013E-05 5.89909331927216E-05
2.36599015200845E-04 4.93047015937536E-05 1.27914853764665E-04
-1.77236100410384E-05 4.18770020355127E-06 8.03807426973723E-05
-1.27700643658956E-04 1.14235987790309E-05 -1.15877502544035E-04
-8.83488727591873E-05 9.63147772398353E-05 1.33784880644962E-05
-1.12312749106454E-04 5.50915696266337E-05 -1.35478921622151E-04
-3.20168110397645E-05 1.13423452075996E-05 1.22382443615816E-04
4.54175950373490E-05 -6.99378223935667E-05 4.26722429789808E-05
-8.85422271773721E-05 -9.56007713285008E-06 1.86558980193315E-05
3.60253354147556E-05 1.25102517852199E-04 -1.85689197210458E-05
-4.69006498968191E-05 7.69708429445834E-06 -9.11820439038636E-05
1.01338563723037E-04 1.21391152517358E-05 8.26189312316390E-06
2.50995717345895E-05 4.00956964629498E-05 1.05621268918348E-04
1.08367412370308E-04 4.36554391690367E-05 7.52054753663929E-05
6.01815289453454E-05 -1.88721844434090E-04 -8.47014071918784E-05
7.90528596576804E-05 9.50465464595812E-05 -6.99207050965327E-05
-1.56740253963672E-04 1.20086704239752E-04 1.07283570271412E-04
1.06638728514727E-04 1.02695502450692E-04 -3.16556230161772E-05
-6.48098108171946E-04 1.86167573155420E-04 3.39758081396467E-04
-2.40587447615007E-03 6.00464138892863E-04 8.33038073951530E-04
-1.69150256662055E-03 -8.23908465467902E-04 2.63758433785167E-03
2.33773812632766E-03 -1.18625923185768E-03 2.61058889304219E-03
3.04372596847369E-03 -1.77984910876118E-03 -7.48652871349281E-03
-1.95140418206445E-04 -1.05177613589071E-03 2.98111889105077E-05
3.53823090558516E-03 -7.04525789915824E-04 -1.07310502069974E-03
3.78704477409016E-03 -3.19991966858617E-05 3.10611288617146E-03
1.45464286897257E-02 -4.08890124412893E-03 -1.58436980821419E-02
Cartesian forces (hart/bohr); max,rms= 8.89590E-02 2.63797E-02 (free atoms)
-5.57042970255541E-03 -8.02618943653242E-03 2.48695853794813E-03
5.81679716299061E-03 1.26628567715986E-02 1.22163643495300E-02
-1.27429514336165E-02 2.27768577684726E-03 -8.91747951751229E-03
-4.39300833001403E-04 3.09553381910915E-02 1.80443307308167E-03
-4.28977861955571E-03 4.55605343933374E-03 -7.61473928200394E-03
4.26220149175997E-02 -2.39033277423448E-02 9.25911963597310E-03
2.11546764668794E-02 1.10797497971974E-02 -1.35921963148547E-02
4.42406917557087E-02 -8.37410620360873E-03 2.59468153557346E-02
1.54727848173865E-02 -2.45555426657754E-02 1.02575862736946E-02
-4.01306964553674E-02 1.54229819038737E-02 -2.77031430271269E-02
-3.27989337350245E-02 1.44407714956148E-02 -8.13381590200189E-04
-4.33171227851104E-02 6.67669468294546E-03 -2.66887303257318E-03
1.23519503584591E-02 -1.66478417264026E-02 -7.33345749606273E-03
-1.82982243821276E-02 -3.16110092265566E-02 -2.32934255506169E-03
-3.12002239311813E-02 4.13390507008631E-03 1.49725857945696E-02
-1.68308632765810E-02 1.35402034412890E-03 -1.83380896934785E-02
7.43762752958371E-03 1.22063281065367E-02 -3.03910803356951E-02
3.25125977196576E-04 -2.13540198967015E-02 4.82731267804293E-03
1.19126552680277E-02 1.05986165597157E-02 2.98052739827602E-02
3.45233690487126E-02 1.01376867189101E-02 3.61889117321666E-02
1.94001272435857E-02 -5.23555827729442E-02 6.48829469223727E-04
-2.42510191930051E-02 2.45121295273030E-02 3.38262331961873E-02
-6.81579588137104E-02 1.49681747031072E-02 5.84798945185241E-02
8.89589923015506E-02 -1.54555036152904E-02 7.17604573914586E-03
-1.23493710161861E-02 3.67045591950011E-02 -1.15535547173739E-02
-1.79175727975033E-02 1.34141695314388E-02 3.20262938212040E-02
1.32233417926094E-02 -1.27446322706322E-03 -2.60924141625114E-02
9.33458214141786E-03 -1.53865999524371E-02 9.14445092949462E-03
3.74167437373197E-02 -1.97781938377341E-02 -8.69601498466619E-02
-6.10321242324742E-02 1.17682689391602E-02 -6.96668208054128E-02
-1.13132865745690E-03 8.75507041914034E-04 6.26976345093388E-03
2.59700040889892E-02 -2.72419895673962E-04 1.61588267821642E-02
2.96415256439973E-04 2.49302403260637E-04 2.47902305615009E-03
At the end of Moldyn step 9, ham= -1.25897710743628E+02 Ha.
At the end of Moldyn step 9, POT.En.= -1.28324526507818E+02 Ha.
KIN+POT.En.= -1.27728868623818E+02 Ha.
TEMP TKA = 1.10000000000000E+03 3.45442925065134E+00
EKIN = 5.95657883999543E-01
MOLDYN STEP NUMBER 10
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -127.80404003719 -1.278E+02 1.032E-04 6.465E+03 1.577E-01
1.915E-01
ETOT 2 -128.12135274607 -3.173E-01 4.197E-06 3.007E+03 5.659E-02
1.958E-01
ETOT 3 -128.20427026904 -8.292E-02 5.081E-05 6.702E+02 1.983E-02
2.119E-01
ETOT 4 -128.22347604036 -1.921E-02 2.765E-05 2.558E+02 9.993E-03
2.177E-01
ETOT 5 -128.23203069900 -8.555E-03 1.731E-05 3.155E+01 7.040E-03
2.237E-01
ETOT 6 -128.23353947126 -1.509E-03 4.955E-06 6.148E+00 2.846E-03
2.249E-01
ETOT 7 -128.23359099228 -5.152E-05 2.908E-06 3.449E-01 1.442E-03
2.258E-01
ETOT 8 -128.23375234734 -1.614E-04 5.649E-07 1.028E-01 2.100E-04
2.260E-01
ETOT 9 -128.23377897280 -2.663E-05 5.319E-07 8.072E-03 2.174E-04
2.263E-01
ETOT 10 -128.23381498783 -3.602E-05 1.293E-07 2.819E-03 2.005E-05
2.263E-01
ETOT 11 -128.23380311495 1.187E-05 1.377E-07 2.723E-04 1.275E-05
2.263E-01
ETOT 12 -128.23381230146 -9.187E-06 3.452E-08 6.968E-05 6.304E-06
2.263E-01
ETOT 13 -128.23380316536 9.136E-06 3.822E-08 1.102E-05 8.148E-06
2.263E-01
ETOT 14 -128.23380717744 -4.012E-06 9.821E-09 6.506E-06 1.529E-06
2.263E-01
ETOT 15 -128.23380294915 4.228E-06 1.092E-08 2.180E-06 1.992E-06
2.263E-01
At SCF step 15, forces are converged :
for the second time, max diff in force= 1.992E-06 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.37288778E-05 sigma(3 2)= 9.08837318E-06
sigma(2 2)= 8.34239777E-05 sigma(3 1)= -5.07943628E-05
sigma(3 3)= -5.07323772E-05 sigma(2 1)= -9.15603820E-06
prt_cml2 : about to open file molecularDO_TIM10_CML.xml
converged velocities for T=3.4834966E-03
Cartesian coordinates (bohr)
1.10285506966592E+01 5.76460166641163E+00 1.50851912748948E+01
2.53438216358004E-01 3.33920265055702E+00 1.44094554743707E+01
1.46784253301234E+00 1.08542344105959E+01 1.45643206796785E+01
6.03416856485409E+00 1.06445580122497E+01 1.46346360782878E+01
7.08823279882219E+00 3.70462810507986E+00 1.45594631768288E+01
-1.97125765738687E-02 8.83441314002967E-02 1.16220790541808E+01
-1.88223410033508E-02 7.21818923704909E+00 1.21214228342256E+01
7.05903456046692E+00 8.85803890216613E-02 1.17609466297078E+01
6.85128576212002E+00 7.48196779731095E+00 1.19084218340292E+01
3.79770478856211E+00 -1.02690884324121E-01 9.16413620575935E+00
3.73590543691086E+00 7.11094927618353E+00 9.12431709707845E+00
1.10286436840686E+01 -1.13715820623628E-01 9.15588199531202E+00
1.06231853510986E+01 7.52432529806387E+00 9.76308299878784E+00
3.89418827354275E+00 3.73148659659733E+00 6.58682082025450E+00
3.75425727107496E+00 1.07242856580436E+01 6.60049432901713E+00
1.11061895014860E+01 3.86025896777811E+00 7.11038318390063E+00
1.06424701385192E+01 1.06799852184671E+01 6.79633745375568E+00
8.14815134730275E-02 3.86140558635109E+00 4.12924767460068E+00
-8.31411709668568E-02 1.08035419157683E+01 4.05659935111905E+00
7.30580627100199E+00 3.66063551318140E+00 3.99245836395303E+00
7.07961125824720E+00 1.09156808739422E+01 3.99826484880224E+00
1.80631328813134E-01 -8.88175917730731E-02 1.63555958839597E+00
2.72625796238054E-01 7.42979218519236E+00 1.66584311703288E+00
7.36861006947514E+00 5.06355572643684E-02 1.91113531685528E+00
6.94757347907473E+00 7.04791047802562E+00 1.52469615960534E+00
-4.75326162465666E+00 -6.58680288973110E-01 -1.74909255418677E-01
1.08994281120376E+00 -8.36837791648620E-02 -1.89946793387129E-01
-2.06072041161733E+00 8.13325215701397E+00 1.12018828705910E+00
1.75091425822942E+00 6.33449447939117E+00 -2.04400516713694E+00
5.78123724168012E+00 3.54751758972583E-01 5.54883000706997E-02
1.49664849080940E+01 -2.03347947370171E+00 -3.82046634255325E+00
5.40828037455087E+00 6.98374597790162E+00 1.83132522098892E-01
1.54035138470906E+01 4.61466545344358E+00 -7.55335523863483E+00
Velocities (bohr/(atomic time unit))
2.67218907410223E-05 5.33337909195911E-05 1.24720211371140E-05
-8.65785496465023E-06 -2.08164439549471E-05 -2.79072396290044E-06
2.78389260378910E-05 2.06842374876154E-05 4.55738558665707E-06
1.81368518200977E-05 1.23984843714730E-05 3.39813882945778E-05
3.94264511111402E-05 5.21629997798258E-05 3.37897552168871E-06
1.24818073092678E-04 -4.36002622355823E-05 1.94477520394726E-06
3.78419229093350E-05 3.75770726776573E-05 1.22937315252770E-05
1.94009228430835E-04 1.46361281136501E-05 1.07516383928599E-04
1.29309619644495E-05 -3.49579004592757E-05 5.93485232215915E-05
-1.27091545777187E-04 2.96894060594853E-05 -1.02878496464822E-04
-9.85211995213979E-05 7.43048035642659E-05 6.30053988860584E-06
-1.25149546139621E-04 4.09272689813715E-05 -7.84484981960804E-05
7.81039974794636E-07 -1.73727368110619E-05 5.64275899291737E-05
-1.95750264938611E-06 -8.56630191643139E-05 2.11256838721696E-05
-9.51331738828226E-05 1.44280432685257E-06 3.21372607522560E-05
-5.49412379534294E-06 7.21082918980844E-05 -3.81783637105793E-05
-1.54936916892676E-05 2.06904912876382E-05 -9.53584194996807E-05
5.81250471415021E-05 -2.61259992690151E-05 1.05478643484300E-05
3.38446101571491E-05 4.32681545380693E-05 1.05247823935483E-04
1.13213968625370E-04 4.11934323362354E-05 9.66690426237538E-05
6.19377123571788E-05 -1.80885903903194E-04 -4.53302110954983E-05
-6.24344969256424E-05 8.30270435596118E-05 1.56544518918893E-04
-1.26373746035671E-04 5.36505629823576E-05 6.55012194232292E-05
2.59142068589174E-04 1.65643699414005E-05 6.99543839043083E-05
-3.22235758823841E-04 1.58268088518403E-04 2.25682204639650E-04
-2.08325506824739E-03 9.00699305826639E-04 1.82481181337237E-03
1.64226788678384E-03 -3.18217458144038E-04 -3.52031283231211E-03
1.00713368079260E-03 -1.11924744750744E-03 1.47263493951004E-03
2.22519174925481E-03 -1.05447548130390E-03 -5.27315972494068E-03
-4.60988694830257E-03 3.14382814074938E-04 -5.07604157827675E-03
1.92278934252170E-03 -3.76431159094654E-04 -3.80859704331933E-04
1.45948981391675E-03 -5.74274330331587E-05 9.60366839030265E-04
8.17666651951534E-03 -2.28363355784224E-03 -8.79557492143558E-03
Cartesian forces (hart/bohr); max,rms= 2.26272E-01 5.21017E-02 (free atoms)
-5.67404009466242E-03 -8.74134545670249E-03 2.70638688114811E-03
5.74655453105281E-03 1.36285750960704E-02 1.28574273793308E-02
-1.31040723871500E-02 2.46313290189123E-03 -8.93658639820687E-03
-2.00681121608564E-04 3.17427899602753E-02 2.39971906560634E-03
-4.40244838940945E-03 4.17225008381911E-03 -6.95313393426753E-03
3.88001447947562E-02 -2.46876232570434E-02 6.92425371982092E-03
2.14322447461315E-02 1.07504790921955E-02 -1.40483698098656E-02
3.71433733302740E-02 -8.93408725221401E-03 2.15431113669507E-02
1.49183242136645E-02 -2.50094663123000E-02 8.67204142982006E-03
-3.35255265163671E-02 1.55054772222569E-02 -2.25980745189416E-02
-3.22339689133425E-02 1.24813933191862E-02 -7.88708643725371E-04
-3.92296028896160E-02 6.63056987039849E-03 -5.64399757715727E-04
1.25518928524895E-02 -1.48876294358954E-02 -8.92672248218015E-03
-1.81579149411412E-02 -3.00632251521571E-02 -1.41312649757380E-03
-2.91873792721126E-02 4.90927367088967E-03 1.38168251630536E-02
-1.73226181119437E-02 1.19080951320420E-03 -1.85420759805614E-02
6.93920349721395E-03 9.54444979571646E-03 -2.83279830515055E-02
1.35652744584985E-03 -2.24045484484925E-02 3.02743535468150E-03
1.43417704735976E-02 1.69969626435975E-02 3.12889901305174E-02
3.51072825487930E-02 1.20479885357461E-02 3.61807458802435E-02
1.80264091605717E-02 -4.72823940042207E-02 2.26633729274159E-03
-1.17624575064360E-01 1.49433570174719E-02 2.26272055355053E-01
1.71022757114900E-02 -3.32064732760068E-02 -5.14301810585190E-02
1.75833319772278E-01 -3.90898578094492E-02 1.09358935068155E-01
6.73521853212831E-02 3.47884986240931E-02 5.81192729295454E-02
-1.70486911040489E-02 1.34669938074156E-02 3.26941892490918E-02
1.10330265356660E-01 8.14330215821994E-03 -2.12314958526746E-01
-2.38543820122673E-02 -6.24357648141296E-03 -8.76874241125803E-03
-1.27468743926704E-02 1.71160718564447E-02 3.58191252137912E-02
-1.53544239314552E-01 3.13585237575766E-02 -1.73153452628406E-01
-1.84621180194222E-03 2.40009548892528E-05 4.27885525611122E-03
-5.76936899684885E-02 -1.60964221597691E-03 -5.34640663015940E-02
4.15142539577584E-04 2.54969220513336E-04 2.00487526540434E-03
At the end of Moldyn step 10, ham= -1.25650822835677E+02 Ha.
At the end of Moldyn step 10, POT.En.= -1.28233802949150E+02 Ha.
KIN+POT.En.= -1.27974613355611E+02 Ha.
TEMP TKA = 1.10000000000000E+03 1.50313147435458E+00
EKIN = 2.59189593539466E-01
MOLDYN STEP NUMBER 90
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -128.34746146360 -1.283E+02 1.042E-08 3.148E-01 9.128E-04
3.249E-02
ETOT 2 -128.34747179418 -1.033E-05 2.562E-09 6.308E-02 5.754E-04
3.192E-02
ETOT 3 -128.34747007862 1.716E-06 2.103E-08 5.105E-04 5.022E-04
3.161E-02
ETOT 4 -128.34746774406 2.335E-06 2.307E-09 1.079E-04 4.909E-05
3.161E-02
ETOT 5 -128.34746881342 -1.069E-06 8.057E-10 1.103E-05 4.604E-05
3.161E-02
ETOT 6 -128.34746873610 7.732E-08 8.177E-10 3.753E-06 1.110E-06
3.161E-02
ETOT 7 -128.34746938522 -6.491E-07 3.838E-10 3.049E-07 7.345E-07
3.161E-02
At SCF step 7, forces are converged :
for the second time, max diff in force= 7.345E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.23171510E-05 sigma(3 2)= 1.74514933E-06
sigma(2 2)= 8.75116662E-05 sigma(3 1)= -1.15508523E-05
sigma(3 3)= 8.82641455E-06 sigma(2 1)= 3.54467076E-06
prt_cml2 : about to open file molecularDO_TIM90_CML.xml
converged velocities for T=3.4834966E-03
Cartesian coordinates (bohr)
1.10330240003930E+01 5.69949955655179E+00 1.51233024168355E+01
2.66202972532174E-01 3.36497258646308E+00 1.44300451876547E+01
1.44694879941042E+00 1.08641442580057E+01 1.45479384765532E+01
6.03993511236568E+00 1.07045288895218E+01 1.46385080656523E+01
7.08068750866106E+00 3.70923739722449E+00 1.45522586180038E+01
1.06593587754520E-01 -3.85174196463004E-02 1.16406415206050E+01
8.93528549823560E-02 7.26212550150565E+00 1.20607311457191E+01
7.16952700086831E+00 3.18219523206897E-02 1.18237918109979E+01
6.88357340425134E+00 7.37622683928611E+00 1.19303530536443E+01
3.71382999843890E+00 -2.62135290952582E-02 9.10908267635876E+00
3.59955641093318E+00 7.13904839153321E+00 9.12772256579662E+00
1.08966256640735E+01 -8.24837120969800E-02 9.19051438885816E+00
1.06676231540810E+01 7.47093099426923E+00 9.72377277693226E+00
3.82558369305139E+00 3.62352935197910E+00 6.59382021195738E+00
3.65478370627225E+00 1.07460841208827E+01 6.63958319474936E+00
1.10426033488289E+01 3.85350700041067E+00 7.05283590750346E+00
1.06783476745025E+01 1.07208463664760E+01 6.71119299025983E+00
9.28775471487052E-02 3.78772918061565E+00 4.17382054098325E+00
-5.91748906330115E-02 1.08407513665577E+01 4.16978375682618E+00
7.42947144559339E+00 3.69547088362448E+00 4.15944912345412E+00
7.12001341629213E+00 1.07760413343233E+01 4.03428559103393E+00
1.15359668149009E-01 3.16445218680915E-02 1.74518426785527E+00
2.23923771634911E-01 7.33164849164594E+00 1.63321971094104E+00
7.47434962440966E+00 6.22517366166798E-02 1.82702518359083E+00
7.12894203615442E+00 7.17468588325656E+00 1.60140970931982E+00
-4.17978455945082E+00 -1.58086212973563E-01 7.28617033522445E-01
5.75386288575929E+00 9.58094574429008E-01 -7.79958336060163E-01
-4.31805849890370E+00 7.33751421419920E+00 1.06151381541935E+00
3.73191544352944E-01 6.74078780081921E+00 -1.12622701387154E+00
4.10262324067388E+00 6.08316939969973E-01 -3.98538902180962E-01
1.11887126268831E+01 -3.76461871603340E+00 -7.03752351124206E+00
9.60123432584444E+00 2.17711098762319E+01 1.33617749193377E+01
1.07510408467144E+01 -8.55556006682100E+00 -2.78533062673377E+01
Velocities (bohr/(atomic time unit))
1.04706112038998E-06 -3.74483278992658E-06 3.81470743283155E-06
4.47040202292026E-07 5.42413251526265E-07 2.43345685762901E-07
-4.02318672564438E-07 1.15912294059944E-07 -2.55074222936721E-07
-3.23331270367457E-09 9.43135260644677E-07 -1.45580090169639E-07
-5.23820879780465E-07 -5.82493835022095E-07 -1.05322130312421E-07
9.13344555090631E-07 -1.71020374538632E-06 9.60661788851392E-08
1.87704647275294E-06 3.72725083823898E-07 -1.29186407816600E-06
3.96248962574054E-07 -6.18700688590194E-07 6.61956005928160E-07
-2.15164805115870E-06 -1.51177571818167E-06 -1.26701042568549E-06
-3.07138903118437E-07 8.31769597334831E-07 -1.77562014377663E-07
-2.07192416876628E-06 1.16079678105562E-07 -1.57932036985488E-07
-1.05318766864429E-06 -7.98053735065175E-07 1.56900005306616E-06
1.19606418146114E-06 -5.59594067911587E-08 -2.53533877022823E-06
-6.64005457704082E-07 -8.45161438284782E-07 4.73369130433358E-07
-9.34433113951672E-07 3.53222354998377E-07 4.46607718866172E-07
-4.17195022186636E-07 -7.88940396954611E-08 4.28410510713387E-08
7.76565067776926E-07 5.14162241723542E-07 -8.13749574902507E-07
5.36362646730102E-07 -1.38705067049639E-06 -2.70133210289757E-07
5.35391488262860E-08 3.18016012644151E-07 1.23875188459659E-07
2.90614742631470E-08 2.24060505337942E-07 1.19100758976732E-06
-1.79337705503872E-07 -6.55684749346065E-07 5.82058671748080E-07
4.52202149400744E-07 1.28294595505708E-06 -8.46670685157705E-07
-4.76111092458699E-07 -8.45883443227989E-07 8.44884469681434E-07
2.87734295639266E-06 7.79162768097340E-08 2.91638023237307E-07
9.07950877018079E-07 4.19279793044939E-07 -1.12752130048820E-06
5.10106500507706E-06 7.19190627517068E-06 -5.34546121423583E-06
-3.58913582798118E-05 -1.78141704415689E-05 4.13856130170289E-06
-9.72565111202692E-06 -1.37869661944371E-06 -1.91460436202765E-05
-2.35425373282113E-06 2.12809240040444E-05 -2.89404375318572E-06
-3.75236170805822E-05 1.08558131358639E-06 1.20434435217237E-06
-6.07678765136689E-08 6.74907070424820E-07 1.28060208796482E-06
4.62007630711331E-05 1.05405954743881E-04 1.16872717759387E-05
-8.13121644027625E-06 2.35380761140303E-05 -1.73859372857974E-05
Cartesian forces (hart/bohr); max,rms= 3.16122E-02 9.48067E-03 (free atoms)
8.65802378898963E-03 -3.10212263290636E-02 3.16122163945896E-02
9.88687956939686E-03 1.19971053838991E-02 5.38156706811783E-03
-8.89823626444542E-03 2.56376712491885E-03 -5.64145679120204E-03
-7.03485327511880E-05 2.08584152968680E-02 -3.21959200133210E-03
-1.15830848263246E-02 -1.28752320190182E-02 -2.32760757253794E-03
7.57134248164827E-03 -1.41787335930683E-02 7.96751928412790E-04
1.55642783717075E-02 3.08945054561924E-03 -1.07115835317774E-02
3.28538019069706E-03 -5.13010066366417E-03 5.48600481248491E-03
-1.78299089265773E-02 -1.25335222236758E-02 -1.04959972000291E-02
-2.54587640523243E-03 6.89549651150659E-03 -1.47173370917198E-03
-1.71775311772334E-02 9.61989687830775E-04 -1.31065317548190E-03
-8.73099705504179E-03 -6.61603419501105E-03 1.30098283991353E-02
9.91500765746679E-03 -4.65454874587270E-04 -2.10155419985300E-02
-5.50482553607304E-03 -7.00614841707217E-03 3.92261761505930E-03
-7.74658260243638E-03 2.92857938829837E-03 3.70294194832740E-03
-3.46282225461819E-03 -6.49269134202157E-04 3.40088880654301E-04
6.43746049618531E-03 4.26368751221965E-03 -6.74721160869688E-03
4.44498489215667E-03 -1.14995079336432E-02 -2.23867092041428E-03
4.44299323714310E-04 2.63644860960885E-03 1.02606588949391E-03
2.44061196286325E-04 1.85760489934962E-03 9.87516543273433E-03
-1.48640034122757E-03 -5.43489097354537E-03 4.82502270184623E-03
3.74815860159851E-03 1.06359402570511E-02 -7.02033614242889E-03
-3.94671432562307E-03 -7.01176685013333E-03 7.00635947207828E-03
2.38558899654241E-02 6.46591973686444E-04 2.41233326101897E-03
7.52624231636982E-03 3.47467919598129E-03 -9.34524645126313E-03
1.51614458158987E-03 2.13945936057190E-03 -1.58857050986475E-03
-1.06752683722709E-02 -5.30047117920611E-03 1.23498436291330E-03
-2.89257089021913E-03 -4.09975944865353E-04 -5.69693452906239E-03
-7.00536371295516E-04 6.33067567653238E-03 -8.61703991152934E-04
-1.11676949403697E-02 3.21499099972085E-04 3.59728931591212E-04
-1.80653391373752E-05 2.00774970087886E-04 3.80919647288423E-04
1.37501020171609E-02 3.13184601124785E-02 3.47034461491903E-03
-2.41079128951471E-03 7.01170872427550E-03 -5.15010122771940E-03
At the end of Moldyn step 90, ham= 1.52554193941371E+03 Ha.
At the end of Moldyn step 90, POT.En.= -1.28347469385224E+02 Ha.
KIN+POT.En.= -1.28347450058576E+02 Ha.
TEMP TKA = 1.10000000000000E+03 1.12082020254083E-04
EKIN = 1.93266482462632E-05
MOLDYN STEP NUMBER 91
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -128.34807272964 -1.283E+02 1.084E-08 3.245E-01 9.238E-04
3.224E-02
ETOT 2 -128.34808666038 -1.393E-05 2.559E-09 6.439E-02 5.798E-04
3.166E-02
ETOT 3 -128.34808687870 -2.183E-07 2.100E-08 5.476E-04 5.038E-04
3.116E-02
ETOT 4 -128.34808419246 2.686E-06 2.249E-09 1.156E-04 5.094E-05
3.114E-02
ETOT 5 -128.34808510411 -9.117E-07 7.865E-10 1.173E-05 4.743E-05
3.114E-02
ETOT 6 -128.34808499115 1.130E-07 7.848E-10 4.043E-06 1.166E-06
3.114E-02
ETOT 7 -128.34808567222 -6.811E-07 3.719E-10 3.397E-07 7.474E-07
3.114E-02
At SCF step 7, forces are converged :
for the second time, max diff in force= 7.474E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.25130926E-05 sigma(3 2)= 1.53949774E-06
sigma(2 2)= 8.76739080E-05 sigma(3 1)= -1.13779974E-05
sigma(3 3)= 9.07717395E-06 sigma(2 1)= 3.52170561E-06
prt_cml2 : about to open file molecularDO_TIM91_CML.xml
converged velocities for T=3.4834966E-03
Cartesian coordinates (bohr)
1.10331265554939E+01 5.69912733151702E+00 1.51236827754179E+01
2.66247707978209E-01 3.36502689981667E+00 1.44300695268280E+01
1.44690852344928E+00 1.08641558652521E+01 1.45479129454785E+01
6.03993483129013E+00 1.07046232599672E+01 1.46384935011568E+01
7.08063515930881E+00 3.70917937715175E+00 1.45522481416963E+01
1.06684901978059E-01 -3.86885658291773E-02 1.16406511634923E+01
8.95409230100557E-02 7.26216273406113E+00 1.20606017504272E+01
7.16956667553089E+00 3.17599724866226E-02 1.18238578547456E+01
6.88335893018230E+00 7.37607556126803E+00 1.19302270765545E+01
3.71379931182601E+00 -2.61303329531032E-02 9.10906494364274E+00
3.59934907652943E+00 7.13905997009550E+00 9.12770663490302E+00
1.08965203297054E+01 -8.25635404958973E-02 9.19067157694336E+00
1.06677427347220E+01 7.47092524635668E+00 9.72351945824930E+00
3.82551726554434E+00 3.62344485233199E+00 6.59386739527519E+00
3.65469024239538E+00 1.07461194817666E+01 6.63962791426254E+00
1.10425612083464E+01 3.85349957547266E+00 7.05283872082783E+00
1.06784253116051E+01 1.07208979121729E+01 6.71111148873323E+00
9.29310450845784E-02 3.78759038038796E+00 4.17379359707120E+00
-5.91694913756809E-02 1.08407831801301E+01 4.16979606142785E+00
7.42947465879318E+00 3.69549330550907E+00 4.15956840123164E+00
7.11999551125131E+00 1.07759758323100E+01 4.03434377787685E+00
1.15404833747823E-01 3.17728580729701E-02 1.74509945358205E+00
2.23876180706554E-01 7.33156395563335E+00 1.63330442774104E+00
7.47463764764405E+00 6.22595939305464E-02 1.82705382768666E+00
7.12903277321213E+00 7.17472770233533E+00 1.60129713400005E+00
-4.17927847243974E+00 -1.57367593843842E-01 7.28087281286437E-01
5.75028135934728E+00 9.56311622254458E-01 -7.79534362381088E-01
-4.31902857461525E+00 7.33737689181362E+00 1.05959708602530E+00
3.72955790799785E-01 6.74291418476968E+00 -1.12651830923924E+00
4.09885995082411E+00 6.08421489632530E-01 -3.98414593849555E-01
1.11887065875319E+01 -3.76455127195033E+00 -7.03739565031281E+00
9.60586767859774E+00 2.17815390520197E+01 1.33629252933574E+01
1.07502504014501E+01 -8.55318209891884E+00 -2.78549838990268E+01
Velocities (bohr/(atomic time unit))
9.96827961392739E-07 -3.72360757690819E-06 3.76886216916237E-06
4.48699379102175E-07 5.44248092553439E-07 2.43949908035311E-07
-4.03189072396598E-07 1.16703872830588E-07 -2.55372835397686E-07
-4.19104953307367E-09 9.44861379703517E-07 -1.46027707679945E-07
-5.20537975642871E-07 -5.75626088099921E-07 -1.05811514955789E-07
9.12283871545361E-07 -1.71361691627480E-06 9.58947292444435E-08
1.88319226955151E-06 3.71037817477617E-07 -1.29753646192313E-06
3.97796093029338E-07 -6.20820086252348E-07 6.60619692441921E-07
-2.11657204056781E-06 -1.52466328045556E-06 -1.24723964436208E-06
-3.06221163665901E-07 8.32204815136858E-07 -1.76978580638052E-07
-2.07402658030636E-06 1.15693626969319E-07 -1.59761929176916E-07
-1.05383668235868E-06 -7.98284538289873E-07 1.57256690300912E-06
1.19650021406396E-06 -6.17599012848741E-08 -2.53459114484811E-06
-6.64509533272787E-07 -8.44037573439108E-07 4.73249990561283E-07
-9.35324524403361E-07 3.53826847710072E-07 4.47693613009471E-07
-4.20515819586236E-07 -6.78461713441958E-08 2.10454300134833E-08
7.76747982259097E-07 5.16025295472029E-07 -8.13887166377461E-07
5.33608851838328E-07 -1.38760091472783E-06 -2.69549287912812E-07
5.42835034964416E-08 3.18156382035655E-07 1.22488368908817E-07
3.35815773859641E-08 2.25215930531649E-07 1.19301003953778E-06
-1.78324844599458E-07 -6.54085763574381E-07 5.82773330361727E-07
4.50747670893475E-07 1.28391134362025E-06 -8.49939770323131E-07
-4.74632430318830E-07 -8.44514605808628E-07 8.49369484892465E-07
2.88426784363569E-06 7.84571867569976E-08 2.80883640018619E-07
9.05404348106145E-07 4.18755673869640E-07 -1.12635202409616E-06
5.02424821533829E-06 7.18244338184953E-06 -5.24452045450950E-06
-3.57451308521737E-05 -1.78379366704708E-05 4.34236923762611E-06
-9.68321400320673E-06 -1.36498193664668E-06 -1.91956664242125E-05
-2.36357823337547E-06 2.12426257870687E-05 -2.92930752252351E-06
-3.77601891402323E-05 1.01557776684303E-06 1.27213299018053E-06
-5.95948208369212E-08 6.74499500488308E-07 1.27681458313716E-06
4.62522672864496E-05 1.04585272142462E-04 1.25628967069333E-05
-8.09935899993879E-06 2.32497527275108E-05 -1.68932880250411E-05
Cartesian forces (hart/bohr); max,rms= 3.11415E-02 9.42901E-03 (free atoms)
8.21661149304634E-03 -3.08040469965273E-02 3.11414603692010E-02
9.90525524936896E-03 1.20131276835348E-02 5.38483926753034E-03
-8.89846532933660E-03 2.57706348595821E-03 -5.63555732892640E-03
-9.62553643493286E-05 2.08536950677869E-02 -3.22348200775402E-03
-1.14787921530622E-02 -1.26900152816408E-02 -2.33783772006103E-03
7.54577225144310E-03 -1.41776946855629E-02 7.92719392193255E-04
1.55808318759205E-02 3.06800346133043E-03 -1.07372308196763E-02
3.29174807099273E-03 -5.13663257925137E-03 5.46500572332535E-03
-1.74799955020305E-02 -1.26245815624458E-02 -1.03046618704524E-02
-2.53248127879048E-03 6.88446544761797E-03 -1.46365625627952E-03
-1.71575900468264E-02 9.56953790669867E-04 -1.32205636355527E-03
-8.71811789246830E-03 -6.60361937518049E-03 1.30093878300560E-02
9.89847360665270E-03 -5.15277316387115E-04 -2.09682398183766E-02
-5.49723700331101E-03 -6.98111805614217E-03 3.91629861403801E-03
-7.73795164498897E-03 2.92717159608546E-03 3.70394925322523E-03
-3.47770673052671E-03 -5.54684834191196E-04 1.66835851720118E-04
6.42584875918893E-03 4.26927834709219E-03 -6.73153273928336E-03
4.41274889273288E-03 -1.14781872826916E-02 -2.22989512279814E-03
4.49345254105345E-04 2.63189408589956E-03 1.01268487876962E-03
2.79279879568918E-04 1.86406612261285E-03 9.86912938191667E-03
-1.47440689728294E-03 -5.40981204153142E-03 4.82178020706583E-03
3.72777275032579E-03 1.06214133995356E-02 -7.03276447320932E-03
-3.92497638014571E-03 -6.98518028421842E-03 7.02846104978076E-03
2.38635512302636E-02 6.48899673684316E-04 2.31785271721426E-03
7.48772864994421E-03 3.46463503456738E-03 -9.31809215252927E-03
1.49023882954549E-03 2.13216572751435E-03 -1.55503070794297E-03
-1.06093360255513E-02 -5.29598535333435E-03 1.29292174281932E-03
-2.87408049281574E-03 -4.04929104392227E-04 -5.69979770330681E-03
-7.01914465749670E-04 6.30567104642944E-03 -8.70245481285977E-04
-1.12148156088516E-02 3.00402416053674E-04 3.78734735441428E-04
-1.76629919717467E-05 2.00245657712197E-04 3.78991147333701E-04
1.37282560518799E-02 3.10597652857045E-02 3.76855828371514E-03
-2.41167703692012E-03 6.88284742370740E-03 -5.01952987990860E-03
At the end of Moldyn step 91, ham= 1.52554194537858E+03 Ha.
At the end of Moldyn step 91, POT.En.= -1.28348085672219E+02 Ha.
KIN+POT.En.= -1.28348066518466E+02 Ha.
TEMP TKA = 1.10000000000000E+03 1.11079338555277E-04
EKIN = 1.91537527501625E-05
MOLDYN STEP NUMBER 92
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -128.34868038362 -1.283E+02 1.038E-08 3.092E-01 8.949E-04
3.195E-02
ETOT 2 -128.34869358511 -1.320E-05 2.470E-09 6.144E-02 5.661E-04
3.139E-02
ETOT 3 -128.34869383102 -2.459E-07 2.028E-08 5.131E-04 4.925E-04
3.090E-02
ETOT 4 -128.34869130771 2.523E-06 2.201E-09 1.087E-04 4.924E-05
3.085E-02
ETOT 5 -128.34869225119 -9.435E-07 7.624E-10 1.104E-05 4.599E-05
3.080E-02
ETOT 6 -128.34869213989 1.113E-07 7.645E-10 3.793E-06 1.132E-06
3.080E-02
ETOT 7 -128.34869278802 -6.481E-07 3.596E-10 3.183E-07 7.433E-07
3.080E-02
At SCF step 7, forces are converged :
for the second time, max diff in force= 7.433E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.27047742E-05 sigma(3 2)= 1.33782424E-06
sigma(2 2)= 8.78347318E-05 sigma(3 1)= -1.12086346E-05
sigma(3 3)= 9.32380203E-06 sigma(2 1)= 3.49919585E-06
prt_cml2 : about to open file molecularDO_TIM92_CML.xml
converged velocities for T=3.4834966E-03
Cartesian coordinates (bohr)
1.10332233659853E+01 5.69875483503641E+00 1.51240561892693E+01
2.66292712407995E-01 3.36508143608159E+00 1.44300939776363E+01
1.44686816159594E+00 1.08641675987803E+01 1.45478874019861E+01
6.03993427415578E+00 1.07047178617978E+01 1.46384788601108E+01
7.08058340106594E+00 3.70912227200687E+00 1.45522374557008E+01
1.06776044528829E-01 -3.88601430295553E-02 1.16406606995509E+01
8.97294934362663E-02 7.26219970906914E+00 1.20604716384267E+01
7.16960656008692E+00 3.16977883034393E-02 1.18239239349364E+01
6.88315008984323E+00 7.37592190663002E+00 1.19301036057154E+01
3.71376875420616E+00 -2.60470881322309E-02 9.10904728064263E+00
3.59914160561712E+00 7.13907153025861E+00 9.12769061341078E+00
1.08964148967370E+01 -8.26433690046379E-02 9.19082890223876E+00
1.06678624541238E+01 7.47091864228897E+00 9.72326585870329E+00
3.82545079114474E+00 3.62336054446441E+00 6.59391486195549E+00
3.65459664136737E+00 1.07461548862522E+01 6.63967273347196E+00
1.10425192456650E+01 3.85349343117640E+00 7.05284011658946E+00
1.06785030240990E+01 1.07209495715351E+01 6.71103021282655E+00
9.29842689190729E-02 3.78745166043271E+00 4.17376663112567E+00
-5.91640339323122E-02 1.08408149978341E+01 4.16980825449996E+00
7.42947816190887E+00 3.69551592681058E+00 4.15968772546203E+00
7.11997775132321E+00 1.07759105171706E+01 4.03440214570000E+00
1.15449817683188E-01 3.19013041368156E-02 1.74501427990120E+00
2.23828845148847E-01 7.33147958872477E+00 1.63338958483802E+00
7.47492647797839E+00 6.22674280540311E-02 1.82708136031883E+00
7.12912311702404E+00 7.17476963439133E+00 1.60118443891500E+00
-4.17877970980775E+00 -1.56649724297193E-01 7.27568129431544E-01
5.74671385958886E+00 9.54526987094914E-01 -7.79089862212638E-01
-4.31999514170434E+00 7.33724121781187E+00 1.05767468213450E+00
3.72718828706269E-01 6.74503632597662E+00 -1.12681287537605E+00
4.09507120284583E+00 6.08520055523342E-01 -3.98284475582926E-01
1.11887007079189E+01 -3.76448381613331E+00 -7.03726814832543E+00
9.61048477930173E+00 2.17920269306604E+01 1.33642874986790E+01
1.07494209749144E+01 -8.55091011627549E+00 -2.78566849249427E+01
Velocities (bohr/(atomic time unit))
9.46327069385089E-07 -3.70792668392576E-06 3.71926673237900E-06
4.50557973142042E-07 5.46187881239342E-07 2.44666264620455E-07
-4.04068301307458E-07 1.17586310166619E-07 -2.55635095334666E-07
-5.48289671109476E-09 9.46689975716837E-07 -1.46539947561604E-07
-5.16771281641452E-07 -5.68344147272985E-07 -1.06597044483003E-07
9.11073902792660E-07 -1.71722347606075E-06 9.55252596093573E-08
1.88914907004835E-06 3.69186486753668E-07 -1.30358179400431E-06
3.99445674646280E-07 -6.22942211347031E-07 6.59602452801863E-07
-2.07708487127522E-06 -1.53934887833572E-06 -1.22657332176166E-06
-3.05228820423379E-07 8.32661873982203E-07 -1.76368968069620E-07
-2.07592289461861E-06 1.15349185551411E-07 -1.61331567893087E-07
-1.05455665415488E-06 -7.98455137869202E-07 1.57567280568244E-06
1.19712601802921E-06 -6.80340122737554E-08 -2.53444438249340E-06
-6.65009325225418E-07 -8.42752638383206E-07 4.73714910475671E-07
-9.36310140000316E-07 3.54395053293699E-07 4.48761018855176E-07
-4.22743866851561E-07 -5.67442512989536E-08 1.23305291565649E-09
7.77042356656550E-07 5.17733136489057E-07 -8.13538191711267E-07
5.30894907608454E-07 -1.38790519344871E-06 -2.69150024925282E-07
5.49953441538369E-08 3.18284356642982E-07 1.21154151397249E-07
3.76991539826474E-08 2.26511777432984E-07 1.19467670962200E-06
-1.77224937406699E-07 -6.52429207786828E-07 5.83710036914369E-07
4.49324452376449E-07 1.28493881318015E-06 -8.53337622446938E-07
-4.72948518997307E-07 -8.43103254000665E-07 8.53726756248808E-07
2.89125218823763E-06 7.89059202890356E-08 2.69966341727995E-07
9.02609966027826E-07 4.18559194319064E-07 -1.12565723177082E-06
4.95065789797353E-06 7.17290454751549E-06 -5.14333070909416E-06
-3.55990928157633E-05 -1.78612414571581E-05 4.54824311353814E-06
-9.64285774181402E-06 -1.35093642476963E-06 -1.92461470519582E-05
-2.37348912607374E-06 2.12040512102848E-05 -2.96105630250811E-06
-3.80021188341613E-05 9.46458642889651E-07 1.34146458783891E-06
-5.83248577510358E-08 6.74217790502915E-07 1.27305835355180E-06
4.62316318284120E-05 1.04070155810589E-04 1.36733309308353E-05
-8.15958125933867E-06 2.28036714339734E-05 -1.65708706877507E-05
Cartesian forces (hart/bohr); max,rms= 3.08004E-02 9.37864E-03 (free atoms)
7.78925979918938E-03 -3.05900349215947E-02 3.06858607661141E-02
9.92278010055149E-03 1.20294208820011E-02 5.38803232701826E-03
-8.89889363329711E-03 2.58995983046879E-03 -5.62968287626708E-03
-1.20492895980905E-04 2.08481379459501E-02 -3.22719275024382E-03
-1.13771917267608E-02 -1.25076572837794E-02 -2.34657018269468E-03
7.52019780228763E-03 -1.41764926603906E-02 7.88692176438562E-04
1.55977120698634E-02 3.04691260214738E-03 -1.07630772676521E-02
3.29788189382278E-03 -5.14327040708359E-03 5.44353144475831E-03
-1.71339317336971E-02 -1.27095909655556E-02 -1.01165520345728E-02
-2.51918853572547E-03 6.87351605064321E-03 -1.45558939386533E-03
-1.71371723194851E-02 9.51903808975061E-04 -1.33287220467096E-03
-8.70518407632389E-03 -6.59110819826670E-03 1.30090389376756E-02
9.88173624103031E-03 -5.63635139283819E-04 -2.09192563842633E-02
-5.48966290009492E-03 -6.95625873382675E-03 3.90935616001218E-03
-7.72918010237286E-03 2.92575078089991E-03 3.70492878686039E-03
-3.49277651599569E-03 -4.63590370817518E-04 -2.85075361346946E-06
6.41409540589895E-03 4.27485081986572E-03 -6.71623654593992E-03
4.38095369890952E-03 -1.14573356851409E-02 -2.22120629482823E-03
4.54395986375899E-04 2.62742244596832E-03 9.99284856867491E-04
3.13923588600284E-04 1.87007181736730E-03 9.86305652625986E-03
-1.46253906257360E-03 -5.38480781253450E-03 4.81833004049621E-03
3.70846994269895E-03 1.06071556800357E-02 -7.04560659663570E-03
-3.90358777372782E-03 -6.95890739441389E-03 7.04938699917733E-03
2.38691725381154E-02 6.51915632884280E-04 2.22297802399943E-03
7.44984336886144E-03 3.45426243751586E-03 -9.29053448127981E-03
1.46524220308235E-03 2.12471422567313E-03 -1.52190800651590E-03
-1.05432139247462E-02 -5.29182553245419E-03 1.35118172652064E-03
-2.85579651809097E-03 -3.99992996341078E-04 -5.70236019584831E-03
-7.03273095513629E-04 6.28092638425213E-03 -8.77759683917571E-04
-1.12620969503577E-02 2.78941808668802E-04 3.98880540975969E-04
-1.72610475506258E-05 1.99720193702262E-04 3.77063302170109E-04
1.36980525852442E-02 3.08004020889010E-02 4.05252101810801E-03
-2.41227441223759E-03 6.75852266556333E-03 -4.89286798064348E-03
At the end of Moldyn step 92, ham= 1.52554195467320E+03 Ha.
At the end of Moldyn step 92, POT.En.= -1.28348692788021E+02 Ha.
KIN+POT.En.= -1.28348673744867E+02 Ha.
TEMP TKA = 1.10000000000000E+03 1.10437940133830E-04
EKIN = 1.90431544432360E-05
MOLDYN STEP NUMBER 93
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -128.34928377267 -1.283E+02 1.060E-08 3.141E-01 8.968E-04
3.170E-02
ETOT 2 -128.34929955409 -1.578E-05 2.451E-09 6.196E-02 5.667E-04
3.113E-02
ETOT 3 -128.34930124481 -1.691E-06 2.012E-08 5.348E-04 4.914E-04
3.064E-02
ETOT 4 -128.34929849467 2.750E-06 2.150E-09 1.133E-04 5.032E-05
3.059E-02
ETOT 5 -128.34929932858 -8.339E-07 7.427E-10 1.142E-05 4.677E-05
3.054E-02
ETOT 6 -128.34929919133 1.373E-07 7.361E-10 3.962E-06 1.165E-06
3.054E-02
ETOT 7 -128.34929985583 -6.645E-07 3.480E-10 3.400E-07 7.529E-07
3.054E-02
At SCF step 7, forces are converged :
for the second time, max diff in force= 7.529E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.28969552E-05 sigma(3 2)= 1.13742799E-06
sigma(2 2)= 8.79948631E-05 sigma(3 1)= -1.10415026E-05
sigma(3 3)= 9.56961279E-06 sigma(2 1)= 3.47920036E-06
prt_cml2 : about to open file molecularDO_TIM93_CML.xml
converged velocities for T=3.4834966E-03
Cartesian coordinates (bohr)
1.10333158209077E+01 5.69838574618024E+00 1.51244266287644E+01
2.66337819572838E-01 3.36513613739292E+00 1.44301184600809E+01
1.44682770978902E+00 1.08641793825141E+01 1.45478618184594E+01
6.03993373471079E+00 1.07048125979624E+01 1.46384641931673E+01
7.08053180505248E+00 3.70906570832230E+00 1.45522268222874E+01
1.06867116758617E-01 -3.90320105243894E-02 1.16406702685442E+01
8.99187528240654E-02 7.26223657135848E+00 1.20603410340684E+01
7.16964656466581E+00 3.16353840443532E-02 1.18239897752361E+01
6.88294351320805E+00 7.37576769149237E+00 1.19299817618902E+01
3.71373826606192E+00 -2.59638005783068E-02 9.10902966984913E+00
3.59893389195051E+00 7.13908303993261E+00 9.12767436858944E+00
1.08963094183746E+01 -8.27232315234711E-02 9.19098671150450E+00
1.06679821599256E+01 7.47091163955423E+00 9.72301256937280E+00
3.82538426367929E+00 3.62327630180431E+00 6.59396213825729E+00
3.65450298036738E+00 1.07461903607773E+01 6.63971766646631E+00
1.10424766595730E+01 3.85348822662240E+00 7.05283896743841E+00
1.06785807200764E+01 1.07210014588002E+01 6.71094878109489E+00
9.30372240661001E-02 3.78731279934927E+00 4.17373976706621E+00
-5.91584923068501E-02 1.08408468370014E+01 4.16982029225813E+00
7.42948219862398E+00 3.69553860786456E+00 4.15980733657356E+00
7.11996006626382E+00 1.07758453464684E+01 4.03446051988423E+00
1.15494698638298E-01 3.20298458356061E-02 1.74492878605756E+00
2.23781591002755E-01 7.33139533498255E+00 1.63347517309229E+00
7.47521589808170E+00 6.22753751146042E-02 1.82710782095501E+00
7.12921329520533E+00 7.17481141417420E+00 1.60107200255370E+00
-4.17828834086015E+00 -1.55933012934339E-01 7.27058615144618E-01
5.74316154078413E+00 9.52739373963027E-01 -7.78624713758380E-01
-4.32095714616361E+00 7.33710670452867E+00 1.05574785661491E+00
3.72481092974570E-01 6.74715499501174E+00 -1.12711052049974E+00
4.09125952705728E+00 6.08610781361108E-01 -3.98146300931987E-01
1.11886949225604E+01 -3.76441642839223E+00 -7.03714103864210E+00
9.61511400496342E+00 2.18023530831818E+01 1.33656599595436E+01
1.07486184851982E+01 -8.54862136463204E+00 -2.78582980731644E+01
Velocities (bohr/(atomic time unit))
8.98083970293808E-07 -3.68840888677602E-06 3.67440057421485E-06
4.52251684391432E-07 5.48083085259274E-07 2.45312626120374E-07
-4.04967379812936E-07 1.18396548813914E-07 -2.55928174582785E-07
-6.47099090040738E-09 9.48406293871167E-07 -1.46999325182031E-07
-5.13495943615227E-07 -5.61484151517949E-07 -1.07077887217204E-07
9.09953882743255E-07 -1.72070735302187E-06 9.52958557800131E-08
1.89527292722187E-06 3.67498487778601E-07 -1.30945201870229E-06
4.00999102615492E-07 -6.25112920454108E-07 6.58267486060935E-07
-2.04076055457502E-06 -1.55169530359056E-06 -1.20696552310370E-06
-3.04299737909216E-07 8.33125513753279E-07 -1.75770406290059E-07
-2.07786009584608E-06 1.14970008070911E-07 -1.62944757808463E-07
-1.05522293461743E-06 -7.98647405986720E-07 1.57911449769907E-06
1.19746724613388E-06 -7.38396594004446E-08 -2.53335085793639E-06
-6.65513934899363E-07 -8.41591069862291E-07 4.73686045399043E-07
-9.37214064584311E-07 3.54986270758244E-07 4.49844602304747E-07
-4.25726092356004E-07 -4.63662736294054E-08 -1.92689836679717E-08
7.77241719816345E-07 5.19544395461142E-07 -8.13558023726972E-07
5.28216956164139E-07 -1.38846226114532E-06 -2.68650464300672E-07
5.57311872952827E-08 3.18438964511722E-07 1.19772904787719E-07
4.20248154253481E-08 2.27647306661368E-07 1.19656781646899E-06
-1.76197269105773E-07 -6.50810722934421E-07 5.84474628094301E-07
4.48089567099122E-07 1.28599101579389E-06 -8.56762699017932E-07
-4.71446115124444E-07 -8.41771568724439E-07 8.57968495211498E-07
2.89784975433350E-06 7.95626077066846E-08 2.58994495957527E-07
9.00079108888902E-07 4.18090763421260E-07 -1.12457851524717E-06
4.87942091586887E-06 7.16251778971244E-06 -5.04392362468812E-06
-3.54509642075403E-05 -1.78868632477833E-05 4.75612802081488E-06
-9.60200053543071E-06 -1.33759173702038E-06 -1.92948856401385E-05
-2.38296462551805E-06 2.11668303864266E-05 -2.98979005213339E-06
-3.82431618813942E-05 8.74283378750197E-07 1.41657935266226E-06
-5.71000958638464E-08 6.73855124509339E-07 1.26925969621711E-06
4.62116159278542E-05 1.03310768672940E-04 1.45425349531894E-05
-8.14958911280638E-06 2.25007578236096E-05 -1.61388010294584E-05
Cartesian forces (hart/bohr); max,rms= 3.05415E-02 9.32896E-03 (free atoms)
7.37037748544307E-03 -3.03787145942905E-02 3.02351555135429E-02
9.94059755609445E-03 1.20460104737125E-02 5.39161385310004E-03
-8.89961854982484E-03 2.60306741673100E-03 -5.62379075105772E-03
-1.45128314520574E-04 2.08422857036122E-02 -3.23093288104321E-03
-1.12763700607922E-02 -1.23262079492429E-02 -2.35486533785170E-03
7.49446129118846E-03 -1.41754680308182E-02 7.84544052310399E-04
1.56140187234757E-02 3.02591674987330E-03 -1.07893858056652E-02
3.30398721558789E-03 -5.15012219715938E-03 5.42198011996772E-03
-1.67840461147224E-02 -1.27910148952863E-02 -9.92997193453835E-03
-2.50590725702713E-03 6.86267232928858E-03 -1.44746710978662E-03
-1.71159783704011E-02 9.46872880350525E-04 -1.34267687210181E-03
-8.69227239290158E-03 -6.57844454013658E-03 1.30081394703177E-02
9.86390141433743E-03 -6.12117421994797E-04 -2.08675624966641E-02
-5.48205254682374E-03 -6.93129123697438E-03 3.90267519446414E-03
-7.72040747946835E-03 2.92425230299987E-03 3.70587618624813E-03
-3.50654810214636E-03 -3.76101656166695E-04 -1.66681352882926E-04
6.40239283652482E-03 4.28015100813400E-03 -6.70046239389856E-03
4.34953221238969E-03 -1.14365473776818E-02 -2.21287157050441E-03
4.59377685816262E-04 2.62301546357694E-03 9.85944734358767E-04
3.47853803345603E-04 1.87597714379727E-03 9.85654146262027E-03
-1.45065980456070E-03 -5.35978010987440E-03 4.81504083742808E-03
3.69015584872587E-03 1.05932363595997E-02 -7.05898270062893E-03
-3.88215830991726E-03 -6.93284934317079E-03 7.06918274153516E-03
2.38731906165253E-02 6.55447728411161E-04 2.12757951522024E-03
7.41216658432569E-03 3.44409425121755E-03 -9.26332132755264E-03
1.44114643988086E-03 2.11714314339626E-03 -1.48915219800092E-03
-1.04770062149944E-02 -5.28793037307929E-03 1.40980445930849E-03
-2.83778450192982E-03 -3.95128405810735E-04 -5.70474012741617E-03
-7.04634273991968E-04 6.25639735708155E-03 -8.84302062116470E-04
-1.13097068510963E-02 2.57235186827136E-04 4.20035061920686E-04
-1.68516718187550E-05 1.99197507943001E-04 3.75138374589611E-04
1.36576533903443E-02 3.05415079657184E-02 4.32897558773631E-03
-2.41368228706797E-03 6.63723715941577E-03 -4.77106024295885E-03
At the end of Moldyn step 93, ham= 1.52554195833339E+03 Ha.
At the end of Moldyn step 93, POT.En.= -1.28349299855828E+02 Ha.
KIN+POT.En.= -1.28349280970244E+02 Ha.
TEMP TKA = 1.10000000000000E+03 1.09524138220853E-04
EKIN = 1.88855847625786E-05
MOLDYN STEP NUMBER 94
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -128.34988345696 -1.283E+02 1.030E-08 3.035E-01 8.747E-04
3.142E-02
ETOT 2 -128.34989910885 -1.565E-05 2.377E-09 5.985E-02 5.563E-04
3.086E-02
ETOT 3 -128.34990105410 -1.945E-06 1.954E-08 5.125E-04 4.825E-04
3.038E-02
ETOT 4 -128.34989838803 2.666E-06 2.103E-09 1.089E-04 4.920E-05
3.033E-02
ETOT 5 -128.34989922688 -8.389E-07 7.203E-10 1.097E-05 4.579E-05
3.028E-02
ETOT 6 -128.34989908681 1.401E-07 7.152E-10 3.803E-06 1.145E-06
3.028E-02
ETOT 7 -128.34989972946 -6.427E-07 3.364E-10 3.275E-07 7.510E-07
3.028E-02
At SCF step 7, forces are converged :
for the second time, max diff in force= 7.510E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.30859091E-05 sigma(3 2)= 9.40283573E-07
sigma(2 2)= 8.81538183E-05 sigma(3 1)= -1.08774949E-05
sigma(3 3)= 9.81217790E-06 sigma(2 1)= 3.45999765E-06
prt_cml2 : about to open file molecularDO_TIM94_CML.xml
converged velocities for T=3.4834966E-03
Cartesian coordinates (bohr)
1.10334029827793E+01 5.69801715325905E+00 1.51247910693841E+01
2.66383162744873E-01 3.36519105269864E+00 1.44301430401615E+01
1.44678716811997E+00 1.08641912780900E+01 1.45478362163512E+01
6.03993297995760E+00 1.07049075430565E+01 1.46384494602457E+01
7.08048070187721E+00 3.70900997517657E+00 1.45522160401233E+01
1.06958035305378E-01 -3.92042845001597E-02 1.16406797587220E+01
9.01085480217106E-02 7.26227320876670E+00 1.20602097480230E+01
7.16968675990744E+00 3.15727657193484E-02 1.18240555884336E+01
6.88274193773231E+00 7.37561156756930E+00 1.19298622126108E+01
3.71370789425858E+00 -2.58804630294802E-02 9.10901212656137E+00
3.59872603359795E+00 7.13909452426022E+00 9.12765802445922E+00
1.08962038521501E+01 -8.28030984858353E-02 9.19114472513830E+00
1.06681019475730E+01 7.47090387435709E+00 9.72275918853170E+00
3.82531768835776E+00 3.62319222625044E+00 6.59400959916457E+00
3.65440919855446E+00 1.07462258835064E+01 6.63976270239242E+00
1.10424341004465E+01 3.85348415792168E+00 7.05283626279273E+00
1.06786584724430E+01 1.07210534804142E+01 6.71086750122180E+00
9.30899123103057E-02 3.78717396798048E+00 4.17371290103281E+00
-5.91528876948531E-02 1.08408786856270E+01 4.16983220908092E+00
7.42948656687195E+00 3.69556145627191E+00 4.15992703902532E+00
7.11994251186939E+00 1.07757803550260E+01 4.03451904062562E+00
1.15539435596608E-01 3.21585023399744E-02 1.74484292736140E+00
2.23734555925823E-01 7.33131123441103E+00 1.63356117853706E+00
7.47550604792926E+00 6.22833405755725E-02 1.82713315921802E+00
7.12930313284582E+00 7.17485325254402E+00 1.60095952321195E+00
-4.17780382562458E+00 -1.55217220739251E-01 7.26559344706606E-01
5.73962366674735E+00 9.50949614445357E-01 -7.78138636608475E-01
-4.32191554181143E+00 7.33697369946446E+00 1.05381570500648E+00
3.72242235781165E-01 6.74926969205391E+00 -1.12741083338647E+00
4.08742257046956E+00 6.08694912199092E-01 -3.98001159712393E-01
1.11886892878997E+01 -3.76434904510840E+00 -7.03701429638619E+00
9.61972710248730E+00 2.18126890843950E+01 1.33671960056697E+01
1.07477910570918E+01 -8.54640996471077E+00 -2.78599126851486E+01
Velocities (bohr/(atomic time unit))
8.49917117475366E-07 -3.67232537778575E-06 3.62732061286139E-06
4.54075729827344E-07 5.50048776247234E-07 2.46034546152487E-07
-4.05877683789987E-07 1.19267241791401E-07 -2.56199466985356E-07
-7.67248316237210E-09 9.50183668266909E-07 -1.47499858766368E-07
-5.09933083161752E-07 -5.54378144656394E-07 -1.07734028283848E-07
9.08735494351659E-07 -1.72432191959087E-06 9.49419403535534E-08
1.90125614608629E-06 3.65712055882220E-07 -1.31557302958336E-06
4.02615872878695E-07 -6.27297387915517E-07 6.57125080982032E-07
-2.00158570343466E-06 -1.56500197265214E-06 -1.18687662654466E-06
-3.03323973997052E-07 8.33607601416027E-07 -1.75152087273304E-07
-2.07964098101490E-06 1.14614831036208E-07 -1.64360333811068E-07
-1.05593472690101E-06 -7.98796407644465E-07 1.58225583619551E-06
1.19788048357051E-06 -7.99467712578194E-08 -2.53251271549639E-06
-6.66014929114650E-07 -8.40324407289555E-07 4.74026819470805E-07
-9.38176842731825E-07 3.55553520358427E-07 4.50917199448456E-07
-4.27988604793343E-07 -3.60809196504803E-08 -3.83503991268773E-08
7.77512411940275E-07 5.21251358006014E-07 -8.13259713702552E-07
5.25574356520128E-07 -1.38887140903958E-06 -2.68278113405917E-07
5.64466230703744E-08 3.18588684967769E-07 1.18423823251013E-07
4.60814473344116E-08 2.28867213386204E-07 1.19823861754107E-06
-1.75114078877951E-07 -6.49153302641337E-07 5.85383039170957E-07
4.46922207244927E-07 1.28709887993082E-06 -8.60299744104982E-07
-4.69813856317110E-07 -8.40419423047038E-07 8.62096311145489E-07
2.90442054802688E-06 8.01879273058628E-08 2.47874416287789E-07
8.97402038370276E-07 4.17831780787711E-07 -1.12380423673106E-06
4.81109773830813E-06 7.15192970030280E-06 -4.94461463722618E-06
-3.53025567107578E-05 -1.79126432909735E-05 4.96620986340915E-06
-9.56271624987831E-06 -1.32411047000535E-06 -1.93440025312433E-05
-2.39280877155747E-06 2.11295985547648E-05 -3.01542273754576E-06
-3.84883743487132E-05 8.02193091153067E-07 1.49415797131998E-06
-5.58044003346201E-08 6.73570724098280E-07 1.26547845526129E-06
4.61385787070919E-05 1.02736438699442E-04 1.55500575532792E-05
-8.19679364353805E-06 2.21042516399680E-05 -1.58154543601602E-05
Cartesian forces (hart/bohr); max,rms= 3.02819E-02 9.28037E-03 (free atoms)
6.96350250007099E-03 -3.01700134845784E-02 2.97965407476423E-02
9.95782888517494E-03 1.20628225672451E-02 5.39519480514169E-03
-8.90053805730130E-03 2.61590575228544E-03 -5.61791977757069E-03
-1.68568257124051E-04 2.08357397037106E-02 -3.23454974340141E-03
-1.11777977884481E-02 -1.21472348198483E-02 -2.36193825922864E-03
7.46870864432365E-03 -1.41743386885475E-02 7.80397386469078E-04
1.56303773489943E-02 3.00521912409455E-03 -1.08158665233931E-02
3.30989986445399E-03 -5.15708604461435E-03 5.40007699603018E-03
-1.64371246111788E-02 -1.28670730660557E-02 -9.74647232257009E-03
-2.49270716120701E-03 6.85190838743860E-03 -1.43933998965085E-03
-1.70942752828813E-02 9.41819734958368E-04 -1.35186787278887E-03
-8.67932300113215E-03 -6.56567690230916E-03 1.30072051673791E-02
9.84574281921237E-03 -6.59456199267517E-04 -2.08141543270400E-02
-5.47444429326293E-03 -6.90643670892587E-03 3.89557231165105E-03
-7.71152395298322E-03 2.92273498537534E-03 3.70679490024321E-03
-3.52022133610511E-03 -2.91843559681133E-04 -3.26787923207014E-04
6.39059602105677E-03 4.28538113285885E-03 -6.68489734747672E-03
4.31851376333528E-03 -1.14161214431599E-02 -2.20466685142064E-03
4.64361801797232E-04 2.61868076802087E-03 9.72598674662823E-04
3.81213612998024E-04 1.88152053134174E-03 9.84992548379882E-03
-1.43887494401965E-03 -5.33480621533761E-03 4.81161847442041E-03
3.67292948590634E-03 1.05795980673438E-02 -7.07281521684762E-03
-3.86099113035117E-03 -6.90705879739107E-03 7.08791869721072E-03
2.38752949870254E-02 6.59634690272548E-04 2.03171406732918E-03
7.37501862837931E-03 3.43371950840081E-03 -9.23587098354198E-03
1.41790909512059E-03 2.10943060078358E-03 -1.45677768315496E-03
-1.04106231463629E-02 -5.28436081924981E-03 1.46878950107488E-03
-2.81999552620841E-03 -3.90363114572102E-04 -5.70685141800689E-03
-7.05977917635208E-04 6.23209550243516E-03 -8.89930445818876E-04
-1.13575297317226E-02 2.35190687341020E-04 4.42312196432921E-04
-1.64410590658016E-05 1.98677865829409E-04 3.73214895779656E-04
1.36100733411649E-02 3.02819148771690E-02 4.59386784134859E-03
-2.41501360202434E-03 6.51987537663368E-03 -4.65303546149618E-03
At the end of Moldyn step 94, ham= 1.52554196347163E+03 Ha.
At the end of Moldyn step 94, POT.En.= -1.28349899729463E+02 Ha.
KIN+POT.En.= -1.28349880962950E+02 Ha.
TEMP TKA = 1.10000000000000E+03 1.08833596044514E-04
EKIN = 1.87665124465099E-05
MOLDYN STEP NUMBER 95
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -128.35047891883 -1.284E+02 1.039E-08 3.055E-01 8.711E-04
3.115E-02
ETOT 2 -128.35049647942 -1.756E-05 2.350E-09 5.990E-02 5.545E-04
3.060E-02
ETOT 3 -128.35049954348 -3.064E-06 1.930E-08 5.244E-04 4.799E-04
3.012E-02
ETOT 4 -128.35049672983 2.814E-06 2.057E-09 1.115E-04 4.975E-05
3.007E-02
ETOT 5 -128.35049748882 -7.590E-07 7.007E-10 1.116E-05 4.619E-05
3.002E-02
ETOT 6 -128.35049732890 1.599E-07 6.897E-10 3.898E-06 1.167E-06
3.002E-02
ETOT 7 -128.35049797873 -6.498E-07 3.252E-10 3.421E-07 7.577E-07
3.002E-02
At SCF step 7, forces are converged :
for the second time, max diff in force= 7.577E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.32745421E-05 sigma(3 2)= 7.44732602E-07
sigma(2 2)= 8.83120881E-05 sigma(3 1)= -1.07158459E-05
sigma(3 3)= 1.00535474E-05 sigma(2 1)= 3.44283989E-06
prt_cml2 : about to open file molecularDO_TIM95_CML.xml
converged velocities for T=3.4834966E-03
Cartesian coordinates (bohr)
1.10334858043312E+01 5.69765128110468E+00 1.51251520928869E+01
2.66428634718803E-01 3.36524614714817E+00 1.44301676669901E+01
1.44674653425226E+00 1.08642032359625E+01 1.45478105785660E+01
6.03993220021416E+00 1.07050026346960E+01 1.46384346931956E+01
7.08042981843585E+00 3.70895483269336E+00 1.45522052754818E+01
1.07048863857488E-01 -3.93768749083076E-02 1.16406892569323E+01
9.02990040532827E-02 7.26230971376966E+00 1.20600779194625E+01
7.16972708784039E+00 3.15099245667701E-02 1.18241212002523E+01
6.88254319606736E+00 7.37545469109783E+00 1.19297443865649E+01
3.71367760126712E+00 -2.57970790580236E-02 9.10899463943168E+00
3.59851796375431E+00 7.13910596289882E+00 9.12764149652267E+00
1.08960982314292E+01 -8.28829908050000E-02 9.19130316267174E+00
1.06682217360223E+01 7.47089565019998E+00 9.72250606682970E+00
3.82525106069347E+00 3.62310823692285E+00 6.59405694362118E+00
3.65431534499884E+00 1.07462614714813E+01 6.63980784990620E+00
1.10423910618520E+01 3.85348101043847E+00 7.05283129735858E+00
1.06787362225588E+01 1.07211057090718E+01 6.71078612915214E+00
9.31423389374042E-02 3.78703502506746E+00 4.17368611144353E+00
-5.91472029822360E-02 1.08409105547384E+01 4.16984397702278E+00
7.42949141491345E+00 3.69558438130723E+00 4.16004698429707E+00
7.11992504344805E+00 1.07757155158079E+01 4.03457759649207E+00
1.15584083079747E-01 3.22872656115922E-02 1.74475672610874E+00
2.23687628231491E-01 7.33122725109794E+00 1.63364759235451E+00
7.47579678219131E+00 6.22914127000653E-02 1.82715739583827E+00
7.12939277561301E+00 7.17489498053036E+00 1.60084724170635E+00
-4.17732612131249E+00 -1.54502626994279E-01 7.26069692217173E-01
5.73610102944197E+00 9.49156845304832E-01 -7.77631471785698E-01
-4.32286968941359E+00 7.33684188243466E+00 1.05187905610866E+00
3.72002531220259E-01 6.75138091472269E+00 -1.12771360504725E+00
4.08356185218753E+00 6.08771219979339E-01 -3.97847469337723E-01
1.11886837616803E+01 -3.76428171424740E+00 -7.03688794295105E+00
9.62434172070484E+00 2.18229003709217E+01 1.33687699710542E+01
1.07469791264695E+01 -8.54420051430405E+00 -2.78614611640364E+01
Velocities (bohr/(atomic time unit))
8.03549153512499E-07 -3.65394369095208E-06 3.58355052466717E-06
4.55792700857496E-07 5.51992438607573E-07 2.46714494976209E-07
-4.06804577001172E-07 1.20090637593568E-07 -2.56490877450221E-07
-8.67008066589273E-09 9.51883520803048E-07 -1.47967063724483E-07
-5.06705011680060E-07 -5.47564455929067E-07 -1.08183662436180E-07
9.07570944671132E-07 -1.72786162315999E-06 9.46757847940838E-08
1.90734278362977E-06 3.64037294469375E-07 -1.32159661301231E-06
4.04167342101014E-07 -6.29519233254404E-07 6.55772670859857E-07
-1.96449609964228E-06 -1.57664871868429E-06 -1.16757106355085E-06
-3.02388847004693E-07 8.34097882221088E-07 -1.74538872168256E-07
-2.08142719024211E-06 1.14235006080064E-07 -1.65780006582832E-07
-1.05661293021989E-06 -7.98954429553086E-07 1.58560679545397E-06
1.19811205386473E-06 -8.57189584613413E-08 -2.53102538951607E-06
-6.66519746510818E-07 -8.39136261972972E-07 4.74047382555489E-07
-9.39085933412217E-07 3.56135468914713E-07 4.52000146916179E-07
-4.30714536670282E-07 -2.63494425203210E-08 -5.77383259355302E-08
7.77721746645000E-07 5.23020862885460E-07 -8.13196670880115E-07
5.22966000656339E-07 -1.38945107895375E-06 -2.67848686829406E-07
5.71791681976164E-08 3.18757814800347E-07 1.17043037002039E-07
5.02489964806466E-08 2.29975734573671E-07 1.20004707044462E-06
-1.74077373520507E-07 -6.47518665249998E-07 5.86181216376905E-07
4.45923146388405E-07 1.28823720339333E-06 -8.63883460399244E-07
-4.68301555782852E-07 -8.39124003476916E-07 8.66120120098129E-07
2.91067714674714E-06 8.09719117137663E-08 2.36674398022899E-07
8.94905817313610E-07 4.17397389449212E-07 -1.12278360841156E-06
4.74511398455048E-06 7.14063808095715E-06 -4.84666638203752E-06
-3.51523556670154E-05 -1.79403561947025E-05 5.17846078167664E-06
-9.52336722168648E-06 -1.31115852001349E-06 -1.93917998016036E-05
-2.40237128266930E-06 2.10933711900652E-05 -3.03831383793052E-06
-3.87338052524171E-05 7.27654991776194E-07 1.57695182938729E-06
-5.45318070362135E-08 6.73238887116249E-07 1.26166844940518E-06
4.60605212867723E-05 1.02009794128629E-04 1.63995233654019E-05
-8.20109510999985E-06 2.17989086404038E-05 -1.54288802715122E-05
Cartesian forces (hart/bohr); max,rms= 3.00221E-02 9.23248E-03 (free atoms)
6.56516863598250E-03 -2.99634590050991E-02 2.93636882228897E-02
9.97518153448417E-03 1.20798592959334E-02 5.39906481913357E-03
-8.90171625506988E-03 2.62885139536362E-03 -5.61205140070632E-03
-1.92075587706789E-04 2.08288224264940E-02 -3.23816918935022E-03
-1.10803405952050E-02 -1.19695728821228E-02 -2.36840886951128E-03
7.44284357011320E-03 -1.41733130826955E-02 7.76183584950399E-04
1.56461986242470E-02 2.98466790169139E-03 -1.08426573094447E-02
3.31574657201763E-03 -5.16422787287016E-03 5.37806125750636E-03
-1.60886316557980E-02 -1.29391867396731E-02 -9.56505883928240E-03
-2.47953214019941E-03 6.84123957678424E-03 -1.43116559255973E-03
-1.70718743635035E-02 9.36760032456505E-04 -1.36018148627204E-03
-8.66638022756600E-03 -6.55277307141880E-03 1.30058459411329E-02
9.82672346900719E-03 -7.06597136403066E-04 -2.07583770453047E-02
-5.46680767193672E-03 -6.88152310230330E-03 3.88858587640111E-03
-7.70261356893468E-03 2.92115874308655E-03 3.70768259353737E-03
-3.53290444322054E-03 -2.10860725269849E-04 -4.81826759273912E-04
6.37882401339064E-03 4.29038362309155E-03 -6.66901433371802E-03
4.28785040902170E-03 -1.13958078093624E-02 -2.19675166939735E-03
4.69303262901681E-04 2.61440692753007E-03 9.59293896848886E-04
4.13935373119202E-04 1.88692221591479E-03 9.84296935989426E-03
-1.42709956108205E-03 -5.30982419164858E-03 4.80828804962948E-03
3.65673872438745E-03 1.05662839530040E-02 -7.08718170037302E-03
-3.83984466373243E-03 -6.88147159515655E-03 7.10563965929832E-03
2.38757567656500E-02 6.64359590262704E-04 1.93529150039861E-03
7.33814208392078E-03 3.42346580374790E-03 -9.20864104713030E-03
1.39551716021406E-03 2.10160116812637E-03 -1.42474952917294E-03
-1.03441253141027E-02 -5.28108132463210E-03 1.52816807491026E-03
-2.80246979019170E-03 -3.85672498093825E-04 -5.70876810821831E-03
-7.07316561620648E-04 6.20799052335782E-03 -8.94695433573498E-04
-1.14056724237454E-02 2.12878367862842E-04 4.65636183759333E-04
-1.60242088571195E-05 1.98160504006612E-04 3.71294545443439E-04
1.35544382208353E-02 3.00220679765392E-02 4.85133115804634E-03
-2.41693938681996E-03 6.40549101149564E-03 -4.53932641049151E-03
At the end of Moldyn step 95, ham= 1.52554196462956E+03 Ha.
At the end of Moldyn step 95, POT.En.= -1.28350497978731E+02 Ha.
KIN+POT.En.= -1.28350479359915E+02 Ha.
TEMP TKA = 1.10000000000000E+03 1.07977056449271E-04
EKIN = 1.86188166838111E-05
MOLDYN STEP NUMBER 96
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -128.35107058769 -1.284E+02 1.018E-08 2.979E-01 8.531E-04
3.088E-02
ETOT 2 -128.35108836267 -1.777E-05 2.287E-09 5.834E-02 5.462E-04
3.033E-02
ETOT 3 -128.35109180070 -3.438E-06 1.882E-08 5.094E-04 4.726E-04
2.986E-02
ETOT 4 -128.35108902584 2.775E-06 2.011E-09 1.086E-04 4.897E-05
2.981E-02
ETOT 5 -128.35108977493 -7.491E-07 6.798E-10 1.084E-05 4.549E-05
2.976E-02
ETOT 6 -128.35108960996 1.650E-07 6.692E-10 3.792E-06 1.156E-06
2.976E-02
ETOT 7 -128.35109024461 -6.346E-07 3.143E-10 3.348E-07 7.572E-07
2.976E-02
At SCF step 7, forces are converged :
for the second time, max diff in force= 7.572E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.34605814E-05 sigma(3 2)= 5.51961223E-07
sigma(2 2)= 8.84693625E-05 sigma(3 1)= -1.05570789E-05
sigma(3 3)= 1.02922545E-05 sigma(2 1)= 3.42664987E-06
prt_cml2 : about to open file molecularDO_TIM96_CML.xml
converged velocities for T=3.4834966E-03
Cartesian coordinates (bohr)
1.10335636926100E+01 5.69728636452086E+00 1.51255077794891E+01
2.66474321285044E-01 3.36530145118636E+00 1.44301923830605E+01
1.44670580720457E+00 1.08642152962176E+01 1.45477849181757E+01
6.03993124594147E+00 1.07050979197607E+01 1.46384198668330E+01
7.08037936087488E+00 3.70890046228538E+00 1.45521944033908E+01
1.07139549494312E-01 -3.95498568247917E-02 1.16406986938790E+01
9.04900165784366E-02 7.26234601622559E+00 1.20599454287004E+01
7.16976759337586E+00 3.14468618726975E-02 1.18241867429678E+01
6.88234903851238E+00 7.37529623782556E+00 1.19296286983980E+01
3.71364741648918E+00 -2.57136434530360E-02 9.10897721878694E+00
3.59830974815991E+00 7.13911737126143E+00 9.12762486845790E+00
1.08959925295641E+01 -8.29628893717459E-02 9.19146184649739E+00
1.06683415699838E+01 7.47088673056540E+00 9.72225298345379E+00
3.82518438440845E+00 3.62302439899805E+00 6.59410440864108E+00
3.65422138136777E+00 1.07462971106001E+01 6.63985310242180E+00
1.10423479575392E+01 3.85347888803317E+00 7.05282471512754E+00
1.06788140167923E+01 1.07211580845868E+01 6.71070486188763E+00
9.31945055104370E-02 3.78689607776469E+00 4.17365933129544E+00
-5.91414518612136E-02 1.08409424371899E+01 4.16985561768832E+00
7.42949661667125E+00 3.69560745141883E+00 4.16016704843941E+00
7.11990769639468E+00 1.07756508512930E+01 4.03463627686890E+00
1.15628620225885E-01 3.24161497806530E-02 1.74467015066932E+00
2.23640895614666E-01 7.33114340961033E+00 1.63373440256108E+00
7.47608818335860E+00 6.22995349579152E-02 1.82718049409763E+00
7.12948211400929E+00 7.17493673202190E+00 1.60073496649027E+00
-4.17685480282767E+00 -1.53789093123059E-01 7.25590011430198E-01
5.73259319561394E+00 9.47361543206417E-01 -7.77102944452140E-01
-4.32382021525576E+00 7.33671146776046E+00 1.04993734504615E+00
3.71761761524631E-01 6.75348836629192E+00 -1.12801849615406E+00
4.07967580941907E+00 6.08840443197447E-01 -3.97685769346516E-01
1.11886783815383E+01 -3.76421439733098E+00 -7.03676196269631E+00
9.62893920674465E+00 2.18330910432207E+01 1.33704759103428E+01
1.07461508380698E+01 -8.54205018298269E+00 -2.78629984612029E+01
Velocities (bohr/(atomic time unit))
7.57490889376410E-07 -3.63769000709964E-06 3.53856860777519E-06
4.57594669412456E-07 5.53984633657821E-07 2.47446083133692E-07
-4.07743717225393E-07 1.20954047142584E-07 -2.56769809197146E-07
-9.80106022708511E-09 9.53617504120623E-07 -1.48460577356559E-07
-5.03316008090669E-07 -5.40614856293897E-07 -1.08731274044931E-07
9.06341020647955E-07 -1.73149054470641E-06 9.43322866855165E-08
1.91332069825320E-06 3.62307001353461E-07 -1.32779026573314E-06
4.05756462791762E-07 -6.31760159472286E-07 6.54533263494923E-07
-1.92560479600217E-06 -1.58872366022196E-06 -1.14806042059306E-06
-3.01424733403700E-07 8.34604203427300E-07 -1.73910203150665E-07
-2.08309043677051E-06 1.13867515558538E-07 -1.67045207815241E-07
-1.05732029485822E-06 -7.99080273632358E-07 1.58876140199532E-06
1.19835350778574E-06 -9.16718182633875E-08 -2.52959424417557E-06
-6.67021815133728E-07 -8.37879490652618E-07 4.74299352924166E-07
-9.40031080461034E-07 3.56701688964811E-07 4.53076778829056E-07
-4.32963055828805E-07 -1.67898203471488E-08 -7.60812277323107E-08
7.77976591266673E-07 5.24719195202755E-07 -8.12925891871103E-07
5.20389648176297E-07 -1.38994542971076E-06 -2.67508533622996E-07
5.78997747985503E-08 3.18926589724555E-07 1.15680963528746E-07
5.42324470914466E-08 2.31132190527922E-07 1.20171048088136E-06
-1.73005412707360E-07 -6.45857137904574E-07 5.87072190125293E-07
4.45016771312941E-07 1.28942696305349E-06 -8.67569302853046E-07
-4.66708389961470E-07 -8.37821463817537E-07 8.70042344048546E-07
2.91685106721398E-06 8.17633243156457E-08 2.25333002156163E-07
8.92328720857885E-07 4.17096154325494E-07 -1.12195749469193E-06
4.68180061781778E-06 7.12906860114374E-06 -4.74900865252751E-06
-3.50015351899466E-05 -1.79686418753764E-05 5.39303853128565E-06
-9.48527032114755E-06 -1.29819458232783E-06 -1.94396623193986E-05
-2.41216007754425E-06 2.10572801085140E-05 -3.05845712578782E-06
-3.89826905929963E-05 6.52671999291541E-07 1.66285098937851E-06
-5.32056016475252E-08 6.72955751889948E-07 1.25786800898348E-06
4.59431177027499E-05 1.01393726231667E-04 1.73275380330574E-05
-8.24097691877594E-06 2.14393014743577E-05 -1.51128387907270E-05
Cartesian forces (hart/bohr); max,rms= 2.97614E-02 9.18553E-03 (free atoms)
6.17739508076229E-03 -2.97590735371584E-02 2.89408799941891E-02
9.99211692333510E-03 1.20970734614967E-02 5.40297850326457E-03
-8.90308115717603E-03 2.64160740700504E-03 -5.60620609890450E-03
-2.14680639221121E-04 2.08213028589529E-02 -3.24170296022628E-03
-1.09848652468500E-02 -1.17941695205347E-02 -2.37383020093089E-03
7.41695951209141E-03 -1.41722152559207E-02 7.71976560567798E-04
1.56618722289538E-02 2.96438268103922E-03 -1.08695758662812E-02
3.32142532483301E-03 -5.17148010688909E-03 5.35577936850540E-03
-1.57427802428203E-02 -1.30063921515775E-02 -9.38668432362410E-03
-2.46642427968936E-03 6.83064778619379E-03 -1.42297628679362E-03
-1.70489512540049E-02 9.31669494427955E-04 -1.36787941773050E-03
-8.65340915181917E-03 -6.53976302479535E-03 1.30043789589997E-02
9.80732912733106E-03 -7.52776102155404E-04 -2.07009085694502E-02
-5.45916601778595E-03 -6.85668689698515E-03 3.88130262164672E-03
-7.69361057549297E-03 2.91956151745253E-03 3.70854132512768E-03
-3.54533184198001E-03 -1.32867382154851E-04 -6.33152581161121E-04
6.36698887373865E-03 4.29528454466504E-03 -6.65323788409805E-03
4.25755782413384E-03 -1.13757852684229E-02 -2.18898760211473E-03
4.74249128610265E-04 2.61019701207988E-03 9.45988959265105E-04
4.46105766430128E-04 1.89202527111025E-03 9.83588298650046E-03
-1.41539857078589E-03 -5.28488244429402E-03 4.80486865074706E-03
3.64165028709218E-03 1.05532585653274E-02 -7.10203813402708E-03
-3.81890492422696E-03 -6.85611610937750E-03 7.12240585258844E-03
2.38743916477464E-02 6.69704038283342E-04 1.83833855800305E-03
7.30173015341823E-03 3.41308259083979E-03 -9.18127689552240E-03
1.37393507004512E-03 2.09364329629255E-03 -1.39307148893768E-03
-1.02774538870194E-02 -5.27813114374849E-03 1.58794561341978E-03
-2.78517754164240E-03 -3.81073088760224E-04 -5.71043820771053E-03
-7.08637840756079E-04 6.18408551365764E-03 -8.98648074405988E-04
-1.14540713565747E-02 1.90242104448664E-04 4.90079690828465E-04
-1.56050850265297E-05 1.97645516453072E-04 3.69376435885603E-04
1.34927542072499E-02 2.97614285285563E-02 5.09911255740030E-03
-2.41891154289958E-03 6.29456984449214E-03 -4.42922204502044E-03
At the end of Moldyn step 96, ham= 1.52554196615930E+03 Ha.
At the end of Moldyn step 96, POT.En.= -1.28351090244610E+02 Ha.
KIN+POT.En.= -1.28351071749668E+02 Ha.
TEMP TKA = 1.10000000000000E+03 1.07258666965512E-04
EKIN = 1.84949425706843E-05
MOLDYN STEP NUMBER 97
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -128.35165806195 -1.284E+02 1.020E-08 2.982E-01 8.463E-04
3.061E-02
ETOT 2 -128.35167730647 -1.924E-05 2.254E-09 5.812E-02 5.431E-04
3.006E-02
ETOT 3 -128.35168164543 -4.339E-06 1.854E-08 5.154E-04 4.691E-04
2.960E-02
ETOT 4 -128.35167877265 2.873E-06 1.968E-09 1.100E-04 4.921E-05
2.958E-02
ETOT 5 -128.35167946142 -6.888E-07 6.606E-10 1.092E-05 4.563E-05
2.956E-02
ETOT 6 -128.35167928103 1.804E-07 6.460E-10 3.839E-06 1.171E-06
2.956E-02
ETOT 7 -128.35167991744 -6.364E-07 3.037E-10 3.440E-07 7.618E-07
2.956E-02
At SCF step 7, forces are converged :
for the second time, max diff in force= 7.618E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.36457956E-05 sigma(3 2)= 3.60953586E-07
sigma(2 2)= 8.86259710E-05 sigma(3 1)= -1.04007287E-05
sigma(3 3)= 1.05295675E-05 sigma(2 1)= 3.41218102E-06
prt_cml2 : about to open file molecularDO_TIM97_CML.xml
converged velocities for T=3.4834966E-03
Cartesian coordinates (bohr)
1.10336373025091E+01 5.69692374310326E+00 1.51258598066085E+01
2.66520153652686E-01 3.36535694407490E+00 1.44302171562067E+01
1.44666498550882E+00 1.08642274267719E+01 1.45477592246042E+01
6.03993024000211E+00 1.07051933581968E+01 1.46384050010801E+01
7.08032915523423E+00 3.70884670972210E+00 1.45521835292269E+01
1.07230132061617E-01 -3.97231730172488E-02 1.16407081233896E+01
9.06816681929333E-02 7.26238217516993E+00 1.20598123614094E+01
7.16980823913295E+00 3.13835725348756E-02 1.18242521069050E+01
6.88215807510816E+00 7.37513694636579E+00 1.19295147744807E+01
3.71361731632044E+00 -2.56301582173381E-02 9.10895985739104E+00
3.59810134566695E+00 7.13912873640193E+00 9.12760808748111E+00
1.08958867673703E+01 -8.30428068597265E-02 9.19162091495214E+00
1.06684614067238E+01 7.47087731583632E+00 9.72200014798086E+00
3.82511765633044E+00 3.62294066102472E+00 6.59415180349177E+00
3.65412733878274E+00 1.07463328118191E+01 6.63989846526196E+00
1.10423044692409E+01 3.85347765247440E+00 7.05281608111304E+00
1.06788918178770E+01 1.07212106529109E+01 6.71062354397377E+00
9.32464168670394E-02 3.78675703598152E+00 4.17363260973681E+00
-5.91356230272763E-02 1.08409743400564E+01 4.16986711321548E+00
7.42950226140287E+00 3.69563060774534E+00 4.16028732639325E+00
7.11989044236551E+00 1.07755863443803E+01 4.03469501093009E+00
1.15673086434010E-01 3.25451510042029E-02 1.74458321224817E+00
2.23594286553499E-01 7.33105968680518E+00 1.63382160082332E+00
7.47638015240475E+00 6.23077653649285E-02 1.82720246243870E+00
7.12957124135718E+00 7.17497839976122E+00 1.60062285020741E+00
-4.17638976118892E+00 -1.53076813274050E-01 7.25119890486667E-01
5.72910072240398E+00 9.45563116929757E-01 -7.76552864079441E-01
-4.32476674347782E+00 7.33658224351820E+00 1.04799112364478E+00
3.71520099204750E-01 6.75559237074440E+00 -1.12832529647241E+00
4.07576531406893E+00 6.08901754379197E-01 -3.97514899139847E-01
1.11886731205600E+01 -3.76414712309703E+00 -7.03663636934925E+00
9.63353034424539E+00 2.18431791161680E+01 1.33722354786608E+01
1.07453309310858E+01 -8.53991265400918E+00 -2.78644837317945E+01
Velocities (bohr/(atomic time unit))
7.12898438904281E-07 -3.62007417525278E-06 3.49595041428748E-06
4.59327724426457E-07 5.55968273837050E-07 2.48153682408168E-07
-4.08697379388322E-07 1.21786696592375E-07 -2.57062284204108E-07
-1.07940262371506E-08 9.55296811390864E-07 -1.48933430150969E-07
-5.00161260936689E-07 -5.33874281072501E-07 -1.09135608609057E-07
9.05142371068439E-07 -1.73507554973979E-06 9.40442928749484E-08
1.91935553692097E-06 3.60655299474306E-07 -1.33393337682890E-06
4.07300224056491E-07 -6.34031609952045E-07 6.53153835353058E-07
-1.88811284844300E-06 -1.59957837121519E-06 -1.12915894522520E-06
-3.00486723325500E-07 8.35119668458692E-07 -1.73282598992890E-07
-2.08473639473384E-06 1.13481545171132E-07 -1.68289555619929E-07
-1.05800685211242E-06 -7.99207217755372E-07 1.59204494551585E-06
1.19847296871737E-06 -9.73803895206876E-08 -2.52769624088088E-06
-6.67526816543271E-07 -8.36672156306122E-07 4.74343070238688E-07
-9.40940630525278E-07 3.57277326843602E-07 4.54160177968506E-07
-4.35489074310282E-07 -7.67239662654461E-09 -9.44915675222520E-08
7.78192008243942E-07 5.26453618190142E-07 -8.12804009174005E-07
5.17845341200475E-07 -1.39055686525616E-06 -2.67138984629106E-07
5.86333225065116E-08 3.19110034856301E-07 1.14296751538537E-07
5.82675267487235E-08 2.32209948700173E-07 1.20345676073112E-06
-1.71963271174603E-07 -6.44208397560362E-07 5.87892886921190E-07
4.44267939770225E-07 1.29065135461107E-06 -8.71315727011043E-07
-4.65195006035076E-07 -8.36560269162666E-07 8.73871137062121E-07
2.92275798681026E-06 8.26820441557678E-08 2.13892649718159E-07
8.89879050065355E-07 4.16682076949931E-07 -1.12097392817263E-06
4.62077129526917E-06 7.11689824800177E-06 -4.65241946438039E-06
-3.48490866716589E-05 -1.79986332682015E-05 5.60993897796128E-06
-9.44739026716293E-06 -1.28564602398797E-06 -1.94864883266235E-05
-2.42176274862873E-06 2.10219516622682E-05 -3.07612066469236E-06
-3.92325528819420E-05 5.75621108032937E-07 1.75364078942096E-06
-5.18878240469379E-08 6.72645047762223E-07 1.25404791071067E-06
4.58179426028672E-05 1.00681948732460E-04 1.81502304715744E-05
-8.25482591106012E-06 2.11385648876313E-05 -1.47618572386314E-05
Cartesian forces (hart/bohr); max,rms= 2.95565E-02 9.13929E-03 (free atoms)
5.79801329757861E-03 -2.95564599831458E-02 2.85242075477504E-02
1.00090720772636E-02 1.21144566929019E-02 5.40711376063598E-03
-8.90467350997799E-03 2.65440431817335E-03 -5.60037766461806E-03
-2.37151555919530E-04 2.08133735425972E-02 -3.24522788560695E-03
-1.08907004921086E-02 -1.16203324345741E-02 -2.37856566811023E-03
7.39099829426432E-03 -1.41711716920815E-02 7.67740604807313E-04
1.56770121587677E-02 2.94427633984899E-03 -1.08966884613096E-02
3.32701385374931E-03 -5.17888149164818E-03 5.33337740163196E-03
-1.53969301761600E-02 -1.30695198641024E-02 -9.21077137222363E-03
-2.45334866194754E-03 6.82014264877793E-03 -1.41474486912229E-03
-1.70253891766848E-02 9.26554655446729E-04 -1.37480055479334E-03
-8.64043499843081E-03 -6.52662886376255E-03 1.30025690583690E-02
9.78724266112615E-03 -7.98551593934119E-04 -2.06413459692686E-02
-5.45150109850196E-03 -6.83182256619271E-03 3.87404953776647E-03
-7.68456571543235E-03 2.91791866096753E-03 3.70936972795987E-03
-3.55697129020554E-03 -5.78600972867635E-05 -7.79996541224662E-04
6.35516395816009E-03 4.29998666076012E-03 -6.63724762938690E-03
4.22760117137514E-03 -1.13558988257146E-02 -2.18146863236308E-03
4.79172731668309E-04 2.60604351404133E-03 9.32711549354260E-04
4.77696056655482E-04 1.89696693861441E-03 9.82852732436591E-03
-1.40371925261156E-03 -5.25994176704558E-03 4.80149713309142E-03
3.62763829430889E-03 1.05405487777139E-02 -7.11743590987089E-03
-3.79802231059593E-03 -6.83094960507968E-03 7.13826022026271E-03
2.38713686549194E-02 6.75596485981141E-04 1.74079017297594E-03
7.26562471839644E-03 3.40277120346928E-03 -9.15405783501232E-03
1.35314648790175E-03 2.08557324366655E-03 -1.36171827623860E-03
-1.02106413238852E-02 -5.27549043769836E-03 1.64814731153490E-03
-2.76814320225867E-03 -3.76549231621422E-04 -5.71190856444279E-03
-7.09948719767024E-04 6.16035870647960E-03 -9.01834566373514E-04
-1.15027975157864E-02 1.67322889057088E-04 5.15600907041319E-04
-1.51805312424479E-05 1.97132354876016E-04 3.67461702240544E-04
1.34246930250864E-02 2.95001297322948E-02 5.33976990531296E-03
-2.42133790970519E-03 6.18650108821982E-03 -4.32300346513557E-03
At the end of Moldyn step 97, ham= 1.52554196475388E+03 Ha.
At the end of Moldyn step 97, POT.En.= -1.28351679917444E+02 Ha.
KIN+POT.En.= -1.28351661563622E+02 Ha.
TEMP TKA = 1.10000000000000E+03 1.06440256910444E-04
EKIN = 1.83538216021325E-05
MOLDYN STEP NUMBER 98
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -128.35224167103 -1.284E+02 1.004E-08 2.925E-01 8.309E-04
3.033E-02
ETOT 2 -128.35226132651 -1.966E-05 2.200E-09 5.691E-02 5.360E-04
2.979E-02
ETOT 3 -128.35226609965 -4.773E-06 1.811E-08 5.049E-04 4.627E-04
2.940E-02
ETOT 4 -128.35226324025 2.859E-06 1.926E-09 1.079E-04 4.869E-05
2.938E-02
ETOT 5 -128.35226391119 -6.709E-07 6.412E-10 1.068E-05 4.511E-05
2.936E-02
ETOT 6 -128.35226372483 1.864E-07 6.263E-10 3.767E-06 1.162E-06
2.936E-02
ETOT 7 -128.35226435012 -6.253E-07 2.935E-10 3.397E-07 7.624E-07
2.936E-02
At SCF step 7, forces are converged :
for the second time, max diff in force= 7.624E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.38288049E-05 sigma(3 2)= 1.72417107E-07
sigma(2 2)= 8.87817197E-05 sigma(3 1)= -1.02470968E-05
sigma(3 3)= 1.07646123E-05 sigma(2 1)= 3.39875491E-06
prt_cml2 : about to open file molecularDO_TIM98_CML.xml
converged velocities for T=3.4834966E-03
Cartesian coordinates (bohr)
1.10337062722978E+01 5.69656234968581E+00 1.51262069695719E+01
2.66566186829930E-01 3.36541264484113E+00 1.44302420137970E+01
1.44662406772870E+00 1.08642396535569E+01 1.45477335057188E+01
6.03992908713622E+00 1.07052889791230E+01 1.46383900801469E+01
7.08027932862269E+00 3.70879368742917E+00 1.45521725762691E+01
1.07320577968526E-01 -3.98968719347397E-02 1.16407175027375E+01
9.08738876858208E-02 7.26241814728549E+00 1.20596786420250E+01
7.16984905342067E+00 3.13200555507071E-02 1.18243173737348E+01
6.88197141594270E+00 7.37497632215132E+00 1.19294028666090E+01
3.71358731914451E+00 -2.55466195193442E-02 9.10894256226714E+00
3.59789280088096E+00 7.13914006757047E+00 9.12759121054677E+00
1.08957809281937E+01 -8.31227308152970E-02 9.19178025548649E+00
1.06685812645775E+01 7.47086725448750E+00 9.72174744420562E+00
3.82505087904515E+00 3.62285706456679E+00 6.59419927725513E+00
3.65403319324167E+00 1.07463685660655E+01 6.63994393445740E+00
1.10422608597243E+01 3.85347735355384E+00 7.05280581681404E+00
1.06789696551939E+01 1.07212633753104E+01 6.71054230108579E+00
9.32980745786770E-02 3.78661796639164E+00 4.17360590349851E+00
-5.91297251967123E-02 1.08410062591969E+01 4.16987847703862E+00
7.42950827017660E+00 3.69565389340857E+00 4.16040773979156E+00
7.11987330374045E+00 1.07755220096134E+01 4.03475385544628E+00
1.15717473813840E-01 3.26742800515752E-02 1.74449588752391E+00
2.23547856613459E-01 7.33097609755650E+00 1.63390917678849E+00
7.47667273495597E+00 6.23160713667464E-02 1.82722327262757E+00
7.12966008981930E+00 7.17502006843730E+00 1.60051077170464E+00
-4.17593064856861E+00 -1.52365713473459E-01 7.24659527537322E-01
5.72562337827961E+00 9.43761816552776E-01 -7.75980956656548E-01
-4.32570969330920E+00 7.33645433855566E+00 1.04604004738083E+00
3.71277408974905E-01 6.75769275662437E+00 -1.12863372028700E+00
4.07182929884268E+00 6.08955567419053E-01 -3.97335041188632E-01
1.11886680039735E+01 -3.76407986832143E+00 -7.03651115311416E+00
9.63810279526523E+00 2.18532274329672E+01 1.33741059564371E+01
1.07444998728876E+01 -8.53782247000516E+00 -2.78659508326506E+01
Velocities (bohr/(atomic time unit))
6.68767075965919E-07 -3.60378046007886E-06 3.45276695136574E-06
4.61116223428357E-07 5.57986412389130E-07 2.48897284744829E-07
-4.09663541418520E-07 1.22645680668043E-07 -2.57348235371672E-07
-1.18676237709756E-08 9.56992924123230E-07 -1.49423326038555E-07
-4.96926805942097E-07 -5.27069670997810E-07 -1.09588887641989E-07
9.03899760108214E-07 -1.73872240467850E-06 9.37092668214974E-08
1.92530198951121E-06 3.58976054883056E-07 -1.34019282775444E-06
4.08864787026773E-07 -6.36324231718682E-07 6.51838147776893E-07
-1.84952442791598E-06 -1.61052826978618E-06 -1.11023582825326E-06
-2.99530842965401E-07 8.35649440709165E-07 -1.72642398291038E-07
-2.08628189543245E-06 1.13100202613911E-07 -1.69409345863978E-07
-1.05871209641025E-06 -7.99309260163289E-07 1.59519935674647E-06
1.19857143204218E-06 -1.03186027264893E-07 -2.52574298806953E-06
-6.68029909624735E-07 -8.35419873749941E-07 4.74529532237188E-07
-9.41871648887712E-07 3.57842756350823E-07 4.55240156781446E-07
-4.37694730840249E-07 1.23413688761409E-09 -1.12108731731501E-07
7.78436415567209E-07 5.28138382133602E-07 -8.12546662952468E-07
5.15330362426621E-07 -1.39112260367958E-06 -2.66833671879404E-07
5.93609460336252E-08 3.19295766674166E-07 1.12922323586690E-07
6.21727482465876E-08 2.33312265841727E-07 1.20510712471265E-06
-1.70898818289085E-07 -6.42540497434076E-07 5.88773209372769E-07
4.43629908140242E-07 1.29192456656127E-06 -8.75159051604724E-07
-4.63632372564954E-07 -8.35299794615146E-07 8.77609439120795E-07
2.92854614811172E-06 8.36328982127968E-08 2.02312802044116E-07
8.87390267950590E-07 4.16352182594169E-07 -1.12011409492273E-06
4.56221469232546E-06 7.10440605208480E-06 -4.55621835443784E-06
-3.46957608346637E-05 -1.80294798071015E-05 5.82929452560358E-06
-9.41056201889898E-06 -1.27316394353737E-06 -1.95331801681628E-05
-2.43149861763941E-06 2.09868349860459E-05 -3.09134452213100E-06
-3.94854669840510E-05 4.97768778380757E-07 1.84799599151404E-06
-5.05277617815918E-08 6.72364363243640E-07 1.25023371732413E-06
4.56633079708798E-05 1.00034944417233E-04 1.90147268155408E-05
-8.29088335074228E-06 2.08075389913793E-05 -1.44576603199802E-05
Cartesian forces (hart/bohr); max,rms= 2.93557E-02 9.09389E-03 (free atoms)
5.42813925337533E-03 -2.93556685519013E-02 2.81161898953004E-02
1.00257181093202E-02 1.21319774834999E-02 5.41131576730500E-03
-8.90644265157574E-03 2.66705887530109E-03 -5.59457693441630E-03
-2.58899928063600E-04 2.08049018684764E-02 -3.24869399744957E-03
-1.07983544257690E-02 -1.14486342205265E-02 -2.38236506208307E-03
7.36502009400909E-03 -1.41700727629245E-02 7.63520899997059E-04
1.56918574044336E-02 2.92441921321992E-03 -1.09238775442507E-02
3.33244880965414E-03 -5.18638659689520E-03 5.31077254444569E-03
-1.50537129086762E-02 -1.31280733676022E-02 -9.03790550101528E-03
-2.44033047853351E-03 6.80971130146213E-03 -1.40649197782891E-03
-1.70013042301030E-02 9.21401176395893E-04 -1.38111841136055E-03
-8.62743747127994E-03 -6.51338931288066E-03 1.30006111516145E-02
9.76677161743163E-03 -8.43464358799780E-04 -2.05801537007770E-02
-5.44382731104142E-03 -6.80701414738164E-03 3.86657774513963E-03
-7.67543988270863E-03 2.91625473700792E-03 3.71016914113522E-03
-3.56827355059666E-03 1.43810173051375E-05 -9.23230840191816E-04
6.34329650243089E-03 4.30456863401959E-03 -6.62130594408081E-03
4.19798727224824E-03 -1.13362543079435E-02 -2.17410887412313E-03
4.84105342465682E-04 2.60194690904196E-03 9.19435198268234E-04
5.08760944163980E-04 1.90165428005442E-03 9.82103261503418E-03
-1.39210123070403E-03 -5.23503246648602E-03 4.79806225913479E-03
3.61474985198293E-03 1.05281332811341E-02 -7.13335142894478E-03
-3.77731033245918E-03 -6.80598652544370E-03 7.15325535446419E-03
2.38665805516843E-02 6.82084584390889E-04 1.64265528453954E-03
7.22994162224005E-03 3.39237944951999E-03 -9.12676791622240E-03
1.33312141296318E-03 2.07738547869091E-03 -1.33068802071566E-03
-1.01436480334438E-02 -5.27318512087236E-03 1.70878166246377E-03
-2.75134904607816E-03 -3.72110506621535E-04 -5.71314880698333E-03
-7.11241563105852E-04 6.13680937323389E-03 -9.04300549678700E-04
-1.15518194651282E-02 1.44085388844279E-04 5.42247823347862E-04
-1.47529983099459E-05 1.96620934591762E-04 3.65550152799352E-04
1.33516265248080E-02 2.92379623168038E-02 5.57209718982954E-03
-2.42387980563434E-03 6.08153594328489E-03 -4.22018917469682E-03
At the end of Moldyn step 98, ham= 1.52554196307182E+03 Ha.
At the end of Moldyn step 98, POT.En.= -1.28352264350125E+02 Ha.
KIN+POT.En.= -1.28352246122585E+02 Ha.
TEMP TKA = 1.10000000000000E+03 1.05707901256045E-04
EKIN = 1.82275392591514E-05
MOLDYN STEP NUMBER 99
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -128.35282112360 -1.284E+02 1.001E-08 2.918E-01 8.221E-04
3.006E-02
ETOT 2 -128.35284195534 -2.083E-05 2.165E-09 5.653E-02 5.321E-04
2.953E-02
ETOT 3 -128.35284747895 -5.524E-06 1.781E-08 5.072E-04 4.586E-04
2.920E-02
ETOT 4 -128.35284455368 2.925E-06 1.886E-09 1.086E-04 4.873E-05
2.918E-02
ETOT 5 -128.35284517726 -6.236E-07 6.227E-10 1.068E-05 4.510E-05
2.916E-02
ETOT 6 -128.35284497871 1.985E-07 6.051E-10 3.784E-06 1.173E-06
2.916E-02
ETOT 7 -128.35284560260 -6.239E-07 2.836E-10 3.457E-07 7.655E-07
2.916E-02
At SCF step 7, forces are converged :
for the second time, max diff in force= 7.655E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.40106825E-05 sigma(3 2)= -1.42708206E-08
sigma(2 2)= 8.89368264E-05 sigma(3 1)= -1.00958982E-05
sigma(3 3)= 1.09981727E-05 sigma(2 1)= 3.38681799E-06
prt_cml2 : about to open file molecularDO_TIM99_CML.xml
converged velocities for T=3.4834966E-03
Cartesian coordinates (bohr)
1.10337710559243E+01 5.69620298701124E+00 1.51265503599988E+01
2.66612376897371E-01 3.36546854135738E+00 1.44302669356637E+01
1.44658305280054E+00 1.08642519559080E+01 1.45477077549571E+01
6.03992786647736E+00 1.07053847567817E+01 1.46383751164149E+01
7.08022976987305E+00 3.70874129578790E+00 1.45521616114494E+01
1.07410912013639E-01 -4.00709174981846E-02 1.16407268652430E+01
9.10667285908355E-02 7.26245397038090E+00 1.20595443228438E+01
7.16989001209035E+00 3.12563076885319E-02 1.18243824745346E+01
6.88178817022258E+00 7.37481484071183E+00 1.19292927273151E+01
3.71355741015185E+00 -2.54630283291963E-02 9.10892532891138E+00
3.59768408928787E+00 7.13915135644245E+00 9.12757420561194E+00
1.08956750249510E+01 -8.32026687117591E-02 9.19193995482348E+00
1.06687011210102E+01 7.47085667863087E+00 9.72149499938324E+00
3.82498405034852E+00 3.62277357704997E+00 6.59424670939821E+00
3.65393896445297E+00 1.07464043803704E+01 6.63998951329332E+00
1.10422169302947E+01 3.85347789930177E+00 7.05279365936669E+00
1.06790475051602E+01 1.07213162805873E+01 6.71046103464118E+00
9.33494829395247E-02 3.78647881146078E+00 4.17357924300243E+00
-5.91237508380695E-02 1.08410381992097E+01 4.16988969768020E+00
7.42951469595252E+00 3.69567727019851E+00 4.16052834781819E+00
7.11985626260185E+00 1.07754578362808E+01 4.03481276557197E+00
1.15761812415638E-01 3.28035359175152E-02 1.74440818043785E+00
2.23501560078986E-01 7.33089262684625E+00 1.63399712271115E+00
7.47696586163437E+00 6.23244919445710E-02 1.82724292499911E+00
7.12974871941077E+00 7.17506167019774E+00 1.60039882738843E+00
-4.17547731825046E+00 -1.51655932063633E-01 7.24208646815780E-01
5.72216157023705E+00 9.41957220968336E-01 -7.75387005174320E-01
-4.32664885588160E+00 7.33632761072949E+00 1.04408448761115E+00
3.71033799481222E-01 6.75978973774161E+00 -1.12894356537683E+00
4.06786822067212E+00 6.09001308134873E-01 -3.97145299941545E-01
1.11886630150076E+01 -3.76401265022438E+00 -7.03638632260579E+00
9.64266300583957E+00 2.18631861050515E+01 1.33760384240239E+01
1.07436727544156E+01 -8.53575114621090E+00 -2.78673752638585E+01
Velocities (bohr/(atomic time unit))
6.25861333572470E-07 -3.58669153990380E-06 3.41131857401820E-06
4.62860891189668E-07 5.60003910859269E-07 2.49628365058876E-07
-4.10642863282796E-07 1.23484770802782E-07 -2.57643759266260E-07
-1.28463292526010E-08 9.58649328562462E-07 -1.49900799775985E-07
-4.93862360387376E-07 -5.20420985430504E-07 -1.09939531837583E-07
9.02674463157725E-07 -1.74234520873559E-06 9.34101193671508E-08
1.93127142826629E-06 3.57354476579206E-07 -1.34642915605966E-06
4.10396750484815E-07 -6.38643001314695E-07 6.50428107334389E-07
-1.81190654288517E-06 -1.62054342079215E-06 -1.09181295980818E-06
-2.98591704241794E-07 8.36188863448384E-07 -1.72000520202507E-07
-2.08779599375160E-06 1.12704092803477E-07 -1.70492933415301E-07
-1.05940460832643E-06 -7.99407531616796E-07 1.59843142324661E-06
1.19858313669336E-06 -1.08807685438538E-07 -2.52343608280946E-06
-6.68535262004479E-07 -8.34198275584999E-07 4.74579694163839E-07
-9.42778725777830E-07 3.58414285510435E-07 4.56324734285312E-07
-4.40059960011231E-07 9.77376638657128E-09 -1.29647594005515E-07
7.78655678574754E-07 5.29842247862107E-07 -8.12382789821116E-07
5.12845097361529E-07 -1.39177069824193E-06 -2.66516480842122E-07
6.00991461128739E-08 3.19492988853816E-07 1.11531593958332E-07
6.60940352464528E-08 2.34357748095206E-07 1.20680623790242E-06
-1.69853412198294E-07 -6.40878850328127E-07 5.89608907193681E-07
4.43144752495790E-07 1.29323555018203E-06 -8.79073230113666E-07
-4.62123351631820E-07 -8.34070232580693E-07 8.81264043097909E-07
2.93409774678547E-06 8.46912454818521E-08 1.90619161270553E-07
8.84994444890488E-07 4.15949875200853E-07 -1.11915398185754E-06
4.50586268774808E-06 7.09138699640121E-06 -4.46087834218508E-06
-3.45408786359623E-05 -1.80619053844477E-05 6.05112104633924E-06
-9.37413220416993E-06 -1.26102128353720E-06 -1.95790268859200E-05
-2.44110691126605E-06 2.09523109015829E-05 -3.10433512052100E-06
-3.97399002133703E-05 4.18077241458477E-07 1.94707944943671E-06
-4.91663230574014E-08 6.72067478301839E-07 1.24640610080107E-06
4.54999529322074E-05 9.93270217301977E-05 1.98073746888830E-05
-8.31130231878795E-06 2.05153065851798E-05 -1.41356405402860E-05
Cartesian forces (hart/bohr); max,rms= 2.91564E-02 9.04919E-03 (free atoms)
5.06639578254667E-03 -2.91563918640509E-02 2.77144041078765E-02
1.00423248673448E-02 1.21496237992942E-02 5.41569278594688E-03
-8.90841311194573E-03 2.67971111384690E-03 -5.58880379207757E-03
-2.80391236429361E-04 2.07960042052715E-02 -3.25214878123235E-03
-1.07074284622408E-02 -1.12786638414468E-02 -2.38544344037818E-03
7.33899034373349E-03 -1.41689942873530E-02 7.59300313830517E-04
1.57061549520123E-02 2.90476217018372E-03 -1.09511693949211E-02
3.33777733742699E-03 -5.19401703731927E-03 5.28805605823924E-03
-1.47116221826618E-02 -1.31825517604304E-02 -8.86775360729794E-03
-2.42734767050567E-03 6.79935952103563E-03 -1.39820021587089E-03
-1.69766261908161E-02 9.16211205311722E-04 -1.38673719452011E-03
-8.61443072301661E-03 -6.50003510362162E-03 1.29983647905974E-02
9.74573354898403E-03 -8.87840548756499E-04 -2.05170956990582E-02
-5.43613386696882E-03 -6.78219730858058E-03 3.85908571890152E-03
-7.66626378267395E-03 2.91455469168805E-03 3.71093887831684E-03
-3.57892430299264E-03 8.38903743922565E-05 -1.06243469973392E-03
6.33143168373982E-03 4.30897107808534E-03 -6.60521965644691E-03
4.16869022422116E-03 -1.13167546504399E-02 -2.16696264713613E-03
4.89031972106935E-04 2.59790185323895E-03 9.06175655707805E-04
5.39292746604713E-04 1.90617362163501E-03 9.81331991129831E-03
-1.38051169807595E-03 -5.21012961424772E-03 4.79464694634320E-03
3.60297581054080E-03 1.05160289036383E-02 -7.14982025624106E-03
-3.75667624537763E-03 -6.78119716782172E-03 7.16743153893242E-03
2.38601327007994E-02 6.89124063031688E-04 1.54388405775615E-03
7.19458290990013E-03 3.38203116333086E-03 -9.09957742295859E-03
1.31384095547316E-03 2.06909127398745E-03 -1.29996124673223E-03
-1.00764872219473E-02 -5.27120476500412E-03 1.76987016096169E-03
-2.73480921341682E-03 -3.67746882520007E-04 -5.71418866741627E-03
-7.12520077247139E-04 6.11342065837079E-03 -9.06087800927470E-04
-1.16011879421588E-02 1.20553253180836E-04 5.69999581653886E-04
-1.43205734941444E-05 1.96110874857630E-04 3.63642191355257E-04
1.32735220677635E-02 2.89749322958559E-02 5.79769940510372E-03
-2.42678340122862E-03 5.97926871135574E-03 -4.12090757987244E-03
At the end of Moldyn step 99, ham= 1.52554195912095E+03 Ha.
At the end of Moldyn step 99, POT.En.= -1.28352845602600E+02 Ha.
KIN+POT.En.= -1.28352827511533E+02 Ha.
TEMP TKA = 1.10000000000000E+03 1.04916455643905E-04
EKIN = 1.80910678526118E-05
MOLDYN STEP NUMBER 100
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -128.35339666111 -1.284E+02 9.884E-09 2.874E-01 8.084E-04
2.978E-02
ETOT 2 -128.35341800719 -2.135E-05 2.117E-09 5.556E-02 5.259E-04
2.926E-02
ETOT 3 -128.35342398973 -5.983E-06 1.742E-08 4.995E-04 4.529E-04
2.900E-02
ETOT 4 -128.35342106406 2.926E-06 1.846E-09 1.071E-04 4.828E-05
2.898E-02
ETOT 5 -128.35342166690 -6.028E-07 6.046E-10 1.050E-05 4.468E-05
2.896E-02
ETOT 6 -128.35342146203 2.049E-07 5.865E-10 3.728E-06 1.171E-06
2.896E-02
ETOT 7 -128.35342207706 -6.150E-07 2.740E-10 3.434E-07 7.657E-07
2.896E-02
At SCF step 7, forces are converged :
for the second time, max diff in force= 7.657E-07 < toldff= 5.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.41905961E-05 sigma(3 2)= -1.98693169E-07
sigma(2 2)= 8.90911711E-05 sigma(3 1)= -9.94730186E-06
sigma(3 3)= 1.12297338E-05 sigma(2 1)= 3.37593879E-06
prt_cml2 : about to open file molecularDO_TIM100_CML.xml
converged velocities for T=3.4834966E-03
Cartesian coordinates (bohr)
1.10338314445645E+01 5.69584501137783E+00 1.51268892332867E+01
2.66658759008168E-01 3.36552464562330E+00 1.44302919394700E+01
1.44654193915604E+00 1.08642643505110E+01 1.45476819769670E+01
6.03992651787037E+00 1.07054807089887E+01 1.46383600999870E+01
7.08018055615061E+00 3.70868960323208E+00 1.45521505883628E+01
1.07501112861157E-01 -4.02453409764868E-02 1.16407361847614E+01
9.12601419714740E-02 7.26248961818080E+00 1.20594093561938E+01
7.16993113277077E+00 3.11923269504442E-02 1.18244474593563E+01
6.88160903463412E+00 7.37465221346716E+00 1.19291845040170E+01
3.71352760080367E+00 -2.53793817466546E-02 9.10890816216310E+00
3.59747524168221E+00 7.13916260838903E+00 9.12755711196009E+00
1.08955690472720E+01 -8.32826123216203E-02 9.19209994177114E+00
1.06688209812049E+01 7.47084549295041E+00 9.72124275698905E+00
3.82491717199274E+00 3.62269022491167E+00 6.59429419319396E+00
3.65384463749651E+00 1.07464402489226E+01 6.64003519940425E+00
1.10421728477323E+01 3.85347930830712E+00 7.05277988729524E+00
1.06791253863296E+01 1.07213693437600E+01 6.71037982452783E+00
9.34006435981494E-02 3.78633961225199E+00 4.17355260020234E+00
-5.91177053674897E-02 1.08410701577947E+01 4.16990078335742E+00
7.42952148898365E+00 3.69570076495819E+00 4.16064910103914E+00
7.11983933305801E+00 1.07753938338434E+01 4.03487177722772E+00
1.15806102764339E-01 3.29329271616116E-02 1.74432007287789E+00
2.23455431943133E-01 7.33080928350998E+00 1.63408542959711E+00
7.47725955450533E+00 6.23330096158428E-02 1.82726139645982E+00
7.12983708870828E+00 7.17510325841234E+00 1.60028694090827E+00
-4.17502947603106E+00 -1.50947436074179E-01 7.23767351868885E-01
5.71871520255242E+00 9.40149435475887E-01 -7.74770732447279E-01
-4.32758451975003E+00 7.33620213429895E+00 1.04212424200365E+00
3.70789187592652E-01 6.76188321880469E+00 -1.12925458731110E+00
4.06388131880001E+00 6.09039182867345E-01 -3.96945625298744E-01
1.11886581707089E+01 -3.76394545482577E+00 -7.03626187189400E+00
9.64720278585167E+00 2.18730928373132E+01 1.33780674313749E+01
1.07428376124238E+01 -8.53371940868813E+00 -2.78687779607587E+01
Velocities (bohr/(atomic time unit))
5.83509466032470E-07 -3.57042924092454E-06 3.36971725144591E-06
4.64641892780544E-07 5.62046899830207E-07 2.50385220735453E-07
-4.11634505254967E-07 1.24341065574148E-07 -2.57936590513539E-07
-1.38710891708643E-08 9.60311576497529E-07 -1.50389620822764E-07
-4.90769951170219E-07 -5.13754954675354E-07 -1.10308363642228E-07
9.01419143566109E-07 -1.74601179062610E-06 9.30834857138999E-08
1.93716491266483E-06 3.55723612429885E-07 -1.35274566730511E-06
4.11938455907890E-07 -6.40983293096166E-07 6.49051893705469E-07
-1.77366717381603E-06 -1.63044935103003E-06 -1.07348995496449E-06
-2.97641592670923E-07 8.36741328645896E-07 -1.71347914879087E-07
-2.08922503775110E-06 1.12307561775623E-07 -1.71472921122247E-07
-1.06010911475607E-06 -7.99485733140366E-07 1.60157781001919E-06
1.19856022251556E-06 -1.14468948583119E-07 -2.52101471032129E-06
-6.69039422602297E-07 -8.32947053545066E-07 4.74716030215235E-07
-9.43698008542301E-07 3.58979324632071E-07 4.57407703810505E-07
-4.42206592304552E-07 1.80872074745874E-08 -1.46563779940482E-07
7.78893414388077E-07 5.31510447613908E-07 -8.12130715153146E-07
5.10386884230187E-07 -1.39239786758343E-06 -2.66246968191360E-07
6.08357950161573E-08 3.19693948465190E-07 1.10144628068095E-07
6.99203736000114E-08 2.35413055819581E-07 1.20844165663623E-06
-1.68793912128776E-07 -6.39202954603680E-07 5.90482730342157E-07
4.42784161549443E-07 1.29459388374010E-06 -8.83082200501329E-07
-4.60585340659641E-07 -8.32845697191996E-07 8.84838112759358E-07
2.93950718078421E-06 8.57974308983811E-08 1.78784531362698E-07
8.82585946439174E-07 4.15600516588599E-07 -1.11827225510815E-06
4.45181267069202E-06 7.07802415171076E-06 -4.36596358998453E-06
-3.43849050837041E-05 -1.80953825120882E-05 6.27553232434267E-06
-9.33862779822429E-06 -1.24899375373528E-06 -1.96246134992704E-05
-2.45078728599027E-06 2.09180263477317E-05 -3.11515672366310E-06
-3.99971931963873E-05 3.37340646200651E-07 2.05007339923191E-06
-4.77703495471997E-08 6.71788862532990E-07 1.24258149270777E-06
4.53143687082723E-05 9.86558473611313E-05 2.06194481795089E-05
-8.34566952068590E-06 2.02072932083597E-05 -1.38455853349286E-05
Cartesian forces (hart/bohr); max,rms= 2.89587E-02 9.00526E-03 (free atoms)
4.71336638205309E-03 -2.89586805176301E-02 2.73203084803940E-02
1.00586927142086E-02 1.21673736290810E-02 5.42014674176976E-03
-8.91054877990660E-03 2.69224791267093E-03 -5.58306413148454E-03
-3.01269811112486E-04 2.07866062934320E-02 -3.25556484376171E-03
-1.06182172577879E-02 -1.11107661425780E-02 -2.38766456640343E-03
7.31294798296630E-03 -1.41678677115508E-02 7.55106840783745E-04
1.57200487619396E-02 2.88534657252859E-03 -1.09784855583438E-02
3.34296027667652E-03 -5.20174179484865E-03 5.26518593574129E-03
-1.43723145780780E-02 -1.32327236565396E-02 -8.70067412869236E-03
-2.41441511106920E-03 6.78907815962492E-03 -1.38988264857660E-03
-1.69514328113634E-02 9.10976372703290E-04 -1.39177332913046E-03
-8.60140292224417E-03 -6.48657827276265E-03 1.29959503661230E-02
9.72432565811198E-03 -9.31404154812654E-04 -2.04524944177707E-02
-5.42842962234745E-03 -6.75742361020493E-03 3.85142426087782E-03
-7.65701439904579E-03 2.91283466329229E-03 3.71167984308612E-03
-3.58920187171885E-03 1.50841119080581E-04 -1.19818160936351E-03
6.31953792433080E-03 4.31324325737464E-03 -6.58915121912485E-03
4.13971122149623E-03 -1.12974613493952E-02 -2.15997609334218E-03
4.93973820498580E-04 2.59390753132520E-03 8.92915467565503E-04
5.69327895351378E-04 1.91047096903485E-03 9.80547137430669E-03
-1.36897475348274E-03 -5.18525210389754E-03 4.79118267817031E-03
3.59235170438456E-03 1.05042232264748E-02 -7.16683155544492E-03
-3.73618884813515E-03 -6.75658761287840E-03 7.18083490118100E-03
2.38519638551028E-02 6.96742294002056E-04 1.44447391224426E-03
7.15961710688551E-03 3.37163441409878E-03 -9.07235527517876E-03
1.29527866377553E-03 2.06068871124479E-03 -1.26953278401231E-03
-1.00091295985174E-02 -5.26956683351605E-03 1.83142330925396E-03
-2.71851296454441E-03 -3.63463686428488E-04 -5.71501077797527E-03
-7.13779503632696E-04 6.09018924510945E-03 -9.07237149401444E-04
-1.16508922130567E-02 9.67035764788733E-05 5.98889711807360E-04
-1.38848132706591E-05 1.95602044559786E-04 3.61737886870056E-04
1.31913447830707E-02 2.87109943561707E-02 6.01597113890550E-03
-2.42983889153844E-03 5.87981309875566E-03 -4.02482276107357E-03
At the end of Moldyn step 100, ham= 1.52554195452367E+03 Ha.
At the end of Moldyn step 100, POT.En.= -1.28353422077060E+02 Ha.
KIN+POT.En.= -1.28353404113079E+02 Ha.
TEMP TKA = 1.10000000000000E+03 1.04179430645119E-04
EKIN = 1.79639803601849E-05
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 2.3810E-12; max= 2.7401E-10
0.2500 0.2500 0.0000 1 2.74007E-10 kpt; spin; max resid(k); each
band:
5.57E-13 4.31E-13 3.63E-13 8.12E-14 2.36E-13 3.19E-13 1.22E-13 1.62E-13
2.25E-13 1.10E-13 5.20E-14 8.91E-14 7.66E-14 1.60E-13 1.68E-13 2.05E-13
1.58E-13 1.23E-13 1.23E-13 6.29E-14 2.95E-13 1.61E-13 1.50E-13 1.13E-13
2.57E-13 1.63E-13 8.18E-14 2.34E-13 1.92E-13 2.11E-13 1.47E-13 2.39E-13
1.89E-13 8.89E-14 1.83E-13 1.48E-13 8.49E-14 2.08E-13 9.04E-14 2.04E-13
1.62E-13 2.36E-13 9.17E-14 1.34E-13 2.69E-13 1.10E-13 1.07E-13 1.04E-13
1.28E-13 2.25E-13 1.81E-13 2.44E-13 1.39E-13 7.59E-14 4.87E-14 1.14E-13
2.10E-13 7.50E-14 7.48E-14 5.71E-14 6.79E-14 9.01E-14 9.24E-14 9.38E-14
8.30E-14 8.51E-14 1.02E-13 1.00E-13 1.52E-13 1.62E-13 2.06E-13 5.01E-13
4.42E-12 2.70E-11 2.74E-10
-0.2500 0.2500 0.0000 1 1.92439E-11 kpt; spin; max resid(k); each
band:
5.85E-13 2.87E-13 4.67E-13 2.51E-13 2.00E-13 6.66E-14 1.94E-13 1.40E-13
2.83E-13 1.06E-13 6.94E-14 1.09E-13 1.73E-13 1.12E-13 1.31E-13 1.70E-13
1.02E-13 2.04E-13 9.77E-14 2.96E-13 1.25E-13 1.63E-13 1.50E-13 8.27E-14
2.39E-13 1.40E-13 1.06E-13 2.26E-13 1.56E-13 1.30E-13 3.42E-13 2.21E-13
2.22E-13 1.36E-13 1.23E-13 1.13E-13 1.18E-13 1.68E-13 1.45E-13 1.53E-13
1.05E-13 1.59E-13 2.65E-13 1.27E-13 1.70E-13 9.45E-14 5.79E-14 2.43E-13
1.91E-13 1.62E-13 2.40E-13 2.11E-13 1.20E-13 1.21E-13 4.89E-14 1.42E-13
1.33E-13 7.96E-14 7.27E-14 7.37E-14 7.15E-14 9.90E-14 1.08E-13 1.24E-13
7.00E-14 7.33E-14 8.47E-14 7.85E-14 1.37E-13 3.19E-13 2.28E-13 1.17E-12
2.71E-12 5.30E-12 1.92E-11
reduced coordinates (array xred) for 33 atoms
0.764567897639 0.394682506027 0.463511949388
0.018477600259 0.233207486963 0.442167100185
0.100235311263 0.752818075534 0.445764117673
0.418524965046 0.741815471807 0.448542639610
0.490607346135 0.256986435508 0.445901043035
0.007449080609 -0.002788722657 0.356690674341
0.006323694107 0.503240098138 0.369519486323
0.496826437846 0.002161411651 0.362319880036
0.476847718620 0.511012187108 0.365529189696
0.257321675144 -0.001758614915 0.279111436193
0.249280052551 0.494694392770 0.279682869681
0.754987273632 -0.005770906700 0.281660564659
0.739275207245 0.517677713388 0.297874342257
0.265040198912 0.251027275790 0.202059664032
0.253186060239 0.744653683491 0.203461241225
0.765145898954 0.267019356617 0.216108395041
0.739989230964 0.742916443862 0.205616712441
0.006472016006 0.262367041914 0.127884290799
-0.004096446455 0.751210879044 0.127772393322
0.514814246876 0.256086399213 0.127488907058
0.493355423975 0.746659965866 0.123634889775
0.008024558737 0.002282023158 0.053448741831
0.015483909708 0.507974176517 0.050070977004
0.518122163313 0.004319244712 0.055990195925
0.494048199015 0.497184830237 0.049035337545
-0.289300550322 -0.010459609106 0.022177383003
0.396267251460 0.065145827264 -0.023740207718
-0.299871555474 0.508347863628 0.031932344547
0.025693115855 0.468551550987 -0.034602156930
0.281598754864 0.042202186064 -0.012163045405
0.775296314608 -0.260815282314 -0.215602256773
0.668484160659 1.515653441826 0.409925267418
0.744404045800 -0.591327494907 -0.853943689310
rms dE/dt= 1.8771E-01; max dE/dt= 6.5755E-01; dE/dt below (all hartree)
1 -0.068007064883 0.420759653523 -0.901529210225
2 -0.145147930916 -0.172749374042 -0.186809080035
3 0.128605929171 -0.036009471158 0.172284903000
4 0.004361459459 -0.297137490118 0.096326076130
5 0.153250079424 0.163188181507 0.068001819596
6 -0.105522824176 0.207306622165 -0.034563723806
7 -0.226849567319 -0.038796166848 0.348366538865
8 -0.048230103250 0.077912329805 -0.181751875035
9 0.207427186763 0.193811127636 0.274029294191
10 0.034857232469 -0.095132715204 0.035438826193
11 0.244647629774 -0.010303121219 0.035500529274
12 0.124144502925 0.096454396736 -0.434048320426
13 -0.140322525941 0.016285120663 0.657554431002
14 0.078353863955 0.100363090536 -0.135613223623
15 0.110515597218 -0.039192860145 -0.131052611255
16 0.051811121248 0.000666740698 0.029182589671
17 -0.091186466115 -0.059402801510 0.205118938787
18 -0.059728383070 0.165882466017 0.060571119446
19 -0.007115067630 -0.034590275826 -0.039061160896
20 -0.008202536988 -0.024727288046 -0.329925821806
21 0.019770001203 0.077674359481 -0.166282597958
22 -0.051829185798 -0.148747684635 0.223971756867
23 0.053932357998 0.100351025873 -0.244269809574
24 -0.344204979097 -0.007211410566 -0.057061481080
25 -0.103310035688 -0.045814010645 0.286159250151
26 -0.018679066856 -0.026895149465 0.031511162466
27 0.144460054904 0.078891144174 -0.069689722219
28 0.039245808642 0.008088910204 0.176591032128
29 0.010314576809 -0.085046727413 0.019687506266
30 0.168153087291 0.001448024508 -0.029465518227
31 0.000214074203 0.000020775168 -0.021725977980
32 -0.190356675632 -0.411497983746 -0.206254036459
33 0.035079820149 -0.082010692359 0.121431101626
cartesian coordinates (angstrom) at end:
1 5.83885212068741 3.01411136203040 8.00480501473400
2 0.14110973766068 1.78095893643579 7.63618160348274
3 0.76547702505146 5.74912107923665 7.69830173580761
4 3.19619145306378 5.66509639509214 7.74628653180123
5 3.74667018096372 1.96255401068959 7.70066642311100
6 0.05688713879301 -0.02129691718502 6.16001227680884
7 0.04829278715753 3.84314398145665 6.38156457685753
8 3.79416414054289 0.01650626849602 6.25722809623218
9 3.64159065755974 3.90249787050597 6.31265255313136
10 1.96511416873828 -0.01343019038107 4.82022659191455
11 1.90370190532176 3.77788213870705 4.83009519110585
12 5.76568681127529 -0.04407126028829 4.86424978560105
13 5.64569690268647 3.95340116160014 5.14426010335006
14 2.02405899105385 1.91704509975446 3.48955019186328
15 1.93353130483233 5.68677125008763 3.51375528983448
16 5.84326620112905 2.03917342261178 3.73217037151328
17 5.65114975902358 5.67350429848412 3.55098006217628
18 0.04942549183269 2.00364462568721 2.20854891366828
19 -0.03128374228747 5.73684724108622 2.20661645542506
20 3.93153344054522 1.95568061351275 2.20172067600380
21 3.76765670181217 5.70209282732627 2.13516218292183
22 0.06128195016494 0.01742735445653 0.92305442654717
23 0.11824752165514 3.87929719122754 0.86472076575790
24 3.95679533678763 0.03298520801345 0.96694508461297
25 3.77294728623644 3.79690111155087 0.84683537586878
26 -2.20933044269633 -0.07987794282178 0.38300118672066
27 3.02621374594946 0.49750565364995 -0.40999101326900
28 -2.29005909484362 3.88215096495282 0.55146839708524
29 0.19621318715810 3.57823448457768 -0.59757578997326
30 2.15051337114511 0.32228965453505 -0.21005457784249
31 5.92078289539872 -1.99179414797817 -3.72342941423660
32 5.10507983812097 11.57474220453614 7.07936837578410
33 5.68486481696269 -4.51584981310511 -14.74752212000684
cartesian forces (hartree/bohr) at end:
1 0.00471336638205 -0.02895868051763 0.02732030848039
2 0.01005869271421 0.01216737362908 0.00542014674177
3 -0.00891054877991 0.00269224791267 -0.00558306413148
4 -0.00030126981111 0.02078660629343 -0.00325556484376
5 -0.01061821725779 -0.01111076614258 -0.00238766456640
6 0.00731294798297 -0.01416786771155 0.00075510684078
7 0.01572004876194 0.00288534657253 -0.01097848555834
8 0.00334296027668 -0.00520174179485 0.00526518593574
9 -0.01437231457808 -0.01323272365654 -0.00870067412869
10 -0.00241441511107 0.00678907815962 -0.00138988264858
11 -0.01695143281136 0.00091097637270 -0.00139177332913
12 -0.00860140292224 -0.00648657827276 0.01299595036612
13 0.00972432565811 -0.00093140415481 -0.02045249441777
14 -0.00542842962235 -0.00675742361020 0.00385142426088
15 -0.00765701439905 0.00291283466329 0.00371167984309
16 -0.00358920187172 0.00015084111908 -0.00119818160936
17 0.00631953792433 0.00431324325737 -0.00658915121912
18 0.00413971122150 -0.01129746134940 -0.00215997609334
19 0.00049397382050 0.00259390753133 0.00089291546757
20 0.00056932789535 0.00191047096903 0.00980547137431
21 -0.00136897475348 -0.00518525210390 0.00479118267817
22 0.00359235170438 0.01050422322647 -0.00716683155544
23 -0.00373618884814 -0.00675658761288 0.00718083490118
24 0.02385196385510 0.00069674229400 0.00144447391224
25 0.00715961710689 0.00337163441410 -0.00907235527518
26 0.00129527866378 0.00206068871124 -0.00126953278401
27 -0.01000912959852 -0.00526956683352 0.00183142330925
28 -0.00271851296454 -0.00036346368643 -0.00571501077798
29 -0.00071377950363 0.00609018924511 -0.00090723714940
30 -0.01165089221306 0.00009670357648 0.00059888971181
31 -0.00001388481327 0.00019560204456 0.00036173788687
32 0.01319134478307 0.02871099435617 0.00601597113891
33 -0.00242983889154 0.00587981309876 -0.00402482276107
frms,max,avg= 9.0052581E-03 2.8958681E-02 -9.490E-07 -1.970E-04 3.040E-04
h/b
cartesian forces (eV/Angstrom) at end:
1 0.24237101998166 -1.48911507518406 1.40486660613095
2 0.51723872392090 0.62567144540411 0.27871512370756
3 -0.45819879494315 0.13844094003007 -0.28709267187956
4 -0.01549191501154 1.06889016488927 -0.16740785838406
5 -0.54601062988782 -0.57133850935248 -0.12277863620718
6 0.37604686715067 -0.72854097684594 0.03882915104855
7 0.80835732759928 0.14837047135719 -0.56453636890215
8 0.17190191178461 -0.26748429090919 0.27074671947799
9 -0.73905405636400 -0.68045394094186 -0.44740660754249
10 -0.12415420438291 0.34910840043093 -0.07147063221586
11 -0.87167763496694 0.04684428383756 -0.07156785490919
12 -0.44230187737484 -0.33355323238749 0.66827857003898
13 0.50004488031414 -0.04789472252288 -1.05170944318676
14 -0.27914104650908 -0.34748065821696 0.19804817848352
15 -0.39373947185124 0.14978396567435 0.19086223231861
16 -0.18456416243832 0.00775656143048 -0.06161296942467
17 0.32496367317527 0.22179586371631 -0.33882774483087
18 0.21287248854746 -0.58093876191809 -0.11107042534879
19 0.02540115259750 0.13338407480887 0.04591555484744
20 0.02927601453300 0.09824035728974 0.50421756039183
21 -0.07039550513071 -0.26663635699295 0.24637249441253
22 0.18472613333005 0.54014882170198 -0.36853325910414
23 -0.19212253590441 -0.34743766951031 0.36925334002171
24 1.22651717255402 0.03582792568484 0.07427782758001
25 0.36816227728049 0.17337639506701 -0.46651921863185
26 0.06660590021075 0.10596486339590 -0.06528199397629
27 -0.51469008629551 -0.27097199427651 0.09417556359977
28 -0.13979154316516 -0.01869005234590 -0.29387764056243
29 -0.03670401414076 0.31317009109221 -0.04665200526378
30 -0.59911290582611 0.00497269733927 0.03079614410201
31 -0.00071398573374 0.01005826053136 0.01860130817340
32 0.67832615393033 1.47637854194598 0.30935364300740
33 -0.12494732698389 0.30235211577721 -0.20696468697218
frms,max,avg= 4.6306895E-01 1.4891151E+00 -4.880E-05 -1.013E-02 1.563E-02
e/A
length scales= 7.215730269765 7.215730269765 32.635381360207 bohr
= 3.818400000000 3.818400000000 17.269900000000 angstroms
Fermi energy (hartree) = 0.01537
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 75, wtk= 0.50000, kpt= 0.2500 0.2500 0.0000 (reduced
coord)
-0.47033 -0.43842 -0.42319 -0.41166 -0.38279 -0.37689 -0.36529
-0.35648
-0.34908 -0.33842 -0.33386 -0.31967 -0.30581 -0.29370 -0.27928
-0.27332
-0.25336 -0.25076 -0.24412 -0.22810 -0.22680 -0.20999 -0.20323
-0.19148
-0.18091 -0.16582 -0.15916 -0.14700 -0.14132 -0.13760 -0.12946
-0.12148
-0.11657 -0.10909 -0.10720 -0.10259 -0.10019 -0.09396 -0.09143
-0.08461
-0.07945 -0.07756 -0.07271 -0.06738 -0.06481 -0.06087 -0.05793
-0.05229
-0.04768 -0.03421 -0.02777 -0.02157 -0.02018 -0.00917 0.00600
0.01111
0.01850 0.03010 0.03795 0.04861 0.05688 0.05887 0.07119
0.07891
0.08397 0.08627 0.09209 0.09952 0.10141 0.10539 0.10721
0.11307
0.11824 0.12127 0.12420
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 2.00000 2.00000
2.00001
2.00004 2.00017 2.00031 2.00088 2.00139 2.00185 2.00338
2.00583
2.00799 2.01249 2.01389 2.01782 2.02016 2.02720 2.03043
2.04008
2.04796 2.05087 2.05810 2.06502 2.06763 2.07031 2.07091
2.06761
2.05926 1.99295 1.93266 1.85378 1.83325 1.63206 1.26056
1.11982
0.91170 0.59788 0.41032 0.20328 0.08599 0.06341 -0.03264
-0.06045
-0.06865 -0.07031 -0.07008 -0.06336 -0.06093 -0.05527 -0.05252
-0.04352
-0.03584 -0.03163 -0.02780
kpt# 2, nband= 75, wtk= 0.50000, kpt= -0.2500 0.2500 0.0000 (reduced
coord)
-0.46935 -0.44438 -0.41509 -0.41123 -0.38335 -0.37668 -0.37031
-0.35682
-0.35036 -0.33586 -0.33449 -0.31872 -0.30731 -0.29252 -0.28013
-0.26941
-0.25579 -0.25153 -0.24283 -0.22686 -0.22088 -0.21418 -0.20215
-0.19653
-0.18544 -0.16413 -0.15166 -0.14918 -0.14043 -0.13793 -0.12739
-0.12432
-0.11952 -0.11291 -0.10694 -0.10167 -0.09828 -0.09629 -0.08727
-0.08478
-0.08054 -0.07731 -0.07184 -0.06959 -0.06345 -0.06228 -0.05622
-0.04773
-0.04545 -0.03814 -0.02953 -0.02406 -0.01710 -0.01094 0.00593
0.01280
0.01620 0.02640 0.03893 0.05021 0.05841 0.06350 0.06779
0.08055
0.08460 0.08813 0.09377 0.09583 0.10276 0.10510 0.10693
0.11520
0.11766 0.11894 0.12216
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 2.00000 2.00000
2.00001
2.00002 2.00020 2.00059 2.00073 2.00149 2.00181 2.00390
2.00482
2.00662 2.00998 2.01409 2.01869 2.02217 2.02441 2.03617
2.03983
2.04628 2.05125 2.05934 2.06235 2.06876 2.06957 2.07059
2.05937
2.05296 2.01992 1.95124 1.88801 1.78374 1.66881 1.26248
1.07242
0.97640 0.69461 0.38876 0.17772 0.06838 0.01879 -0.01318
-0.06384
-0.06921 -0.07087 -0.06907 -0.06738 -0.05908 -0.05569 -0.05295
-0.04029
-0.03666 -0.03484 -0.03043
,Min el dens= 5.8758E-07 el/bohr^3 at reduced coord. 0.2593 0.2407 0.7417
, next min= 5.8776E-07 el/bohr^3 at reduced coord. 0.2778 0.2407 0.7417
,Max el dens= 2.2664E-01 el/bohr^3 at reduced coord. 0.6667 0.5185 0.4083
, next max= 2.2552E-01 el/bohr^3 at reduced coord. 0.6667 0.5000 0.4083
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 4.33368451661839E+01
Hartree energy = 2.24147483998728E+02
XC energy =-5.19877207813691E+01
Ewald energy = 1.19004759230530E+02
PspCore energy = 2.29491948385430E+00
Loc. psp. energy=-4.85630108376653E+02
NL psp energy= 2.04063091583556E+01
>>>>> Internal E=-1.28427512120370E+02
-kT*entropy = 7.40900433108038E-02
>>>>>>>>> Etotal=-1.28353422077060E+02
Other information on the energy :
Total energy(eV)=-3.49267417884089E+03 ; Band energy (Ha)=
-2.0437603577E+01
--------------------------------------------------------------------------------
rms coord change= 1.8877E-01 atom, delta coord (reduced):
1 0.014567897639 0.019682506027 0.001946009568
2 -0.004470081572 -0.009683157889 -0.001908862206
3 0.012644409072 0.005920816577 0.001903658829
4 0.006115867230 -0.005081787150 0.004682180765
5 0.013555027965 0.014095790657 0.001825080644
6 -0.005445841250 0.005877612708 -0.004578674369
7 -0.005172285451 0.002148920825 0.006560375593
8 0.009721359698 0.010827747016 0.001050531325
9 -0.011656301833 0.009921009795 0.002570078966
10 0.007321675144 -0.004818412011 0.001297828350
11 -0.000719947449 0.006616301750 0.001288333135
12 0.004987273632 0.006271025181 -0.007949255352
13 -0.010724792755 0.011119739538 0.009249300335
14 0.015040198912 0.004726041752 0.004071673615
15 0.003186060239 -0.001130609170 -0.002209271771
16 0.015145898954 0.019837342763 0.002624269997
17 -0.010010769036 -0.005788065226 0.000496247678
18 0.016533866128 0.012817763878 0.000491123658
19 -0.006391882325 0.001879914544 0.000677582078
20 0.004752396743 0.006537121178 0.000095739918
21 -0.004349140162 -0.002670998635 -0.003459921469
22 0.008024558735 0.002282023158 0.003077865335
23 0.015483909705 0.007974176517 -0.000299899492
24 0.018122163313 0.004319244712 0.005619319429
25 -0.005951800985 -0.002815169763 -0.001335538951
26 -0.140882579876 0.001095118757 0.026720762667
27 0.244387558067 0.054325048760 -0.021481284077
28 -0.151730867725 -0.000202069957 0.036688979672
29 -0.126387934310 -0.019346751849 -0.032501776114
30 -0.066521551744 0.031381407560 -0.009904121764
31 0.126878344149 -0.249260554451 -0.211058877108
32 0.320565210824 1.027755138990 0.412025648234
33 0.096263358038 -1.099877428492 -0.849187054184
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.41905961E-05 sigma(3 2)= -1.98693169E-07
sigma(2 2)= 8.90911711E-05 sigma(3 1)= -9.94730186E-06
sigma(3 3)= 1.12297338E-05 sigma(2 1)= 3.37593879E-06
-Cartesian components of stress tensor (GPa) [Pressure= -1.8095E+00
GPa]
- sigma(1 1)= 2.47697236E+00 sigma(3 2)= -5.84575368E-03
- sigma(2 2)= 2.62115223E+00 sigma(3 1)= -2.92659667E-01
- sigma(3 3)= 3.30390110E-01 sigma(2 1)= 9.93235286E-02
== END DATASET(S)
==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.2157302698E+00 7.2157302698E+00 3.2635381360E+01 Bohr
amu 7.49215900E+01 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 -1.2835342208E+02
fcart 4.7133663821E-03 -2.8958680518E-02 2.7320308480E-02
1.0058692714E-02 1.2167373629E-02 5.4201467418E-03
-8.9105487799E-03 2.6922479127E-03 -5.5830641315E-03
-3.0126981111E-04 2.0786606293E-02 -3.2555648438E-03
-1.0618217258E-02 -1.1110766143E-02 -2.3876645664E-03
7.3129479830E-03 -1.4167867712E-02 7.5510684078E-04
1.5720048762E-02 2.8853465725E-03 -1.0978485558E-02
3.3429602767E-03 -5.2017417948E-03 5.2651859357E-03
-1.4372314578E-02 -1.3232723657E-02 -8.7006741287E-03
-2.4144151111E-03 6.7890781596E-03 -1.3898826486E-03
-1.6951432811E-02 9.1097637270E-04 -1.3917733291E-03
-8.6014029222E-03 -6.4865782728E-03 1.2995950366E-02
9.7243256581E-03 -9.3140415481E-04 -2.0452494418E-02
-5.4284296223E-03 -6.7574236102E-03 3.8514242609E-03
-7.6570143990E-03 2.9128346633E-03 3.7116798431E-03
-3.5892018717E-03 1.5084111908E-04 -1.1981816094E-03
6.3195379243E-03 4.3132432574E-03 -6.5891512191E-03
4.1397112215E-03 -1.1297461349E-02 -2.1599760933E-03
4.9397382050E-04 2.5939075313E-03 8.9291546757E-04
5.6932789535E-04 1.9104709690E-03 9.8054713743E-03
-1.3689747535E-03 -5.1852521039E-03 4.7911826782E-03
3.5923517044E-03 1.0504223226E-02 -7.1668315554E-03
-3.7361888481E-03 -6.7565876129E-03 7.1808349012E-03
2.3851963855E-02 6.9674229400E-04 1.4444739122E-03
7.1596171069E-03 3.3716344141E-03 -9.0723552752E-03
1.2952786638E-03 2.0606887112E-03 -1.2695327840E-03
-1.0009129599E-02 -5.2695668335E-03 1.8314233093E-03
-2.7185129645E-03 -3.6346368643E-04 -5.7150107780E-03
-7.1377950363E-04 6.0901892451E-03 -9.0723714940E-04
-1.1650892213E-02 9.6703576479E-05 5.9888971181E-04
-1.3884813271E-05 1.9560204456E-04 3.6173788687E-04
1.3191344783E-02 2.8710994356E-02 6.0159711389E-03
-2.4298388915E-03 5.8798130988E-03 -4.0248227611E-03
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 1.10000000E+03
mditemp 1.10000000E+03
P mkmem 2
natom 33
nband 75
ngfft 54 54 120
nkpt 2
nline 5
nstep 60
nsym 1
ntime 100
ntypat 3
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 2.000001 2.000003 2.000012
2.000038 2.000167 2.000308 2.000878 2.001387 2.001852
2.003375 2.005826 2.007986 2.012485 2.013890 2.017824
2.020157 2.027198 2.030426 2.040077 2.047960 2.050871
2.058102 2.065020 2.067635 2.070307 2.070913 2.067610
2.059257 1.992948 1.932663 1.853779 1.833246 1.632060
1.260559 1.119815 0.911703 0.597876 0.410320 0.203277
0.085991 0.063408 -0.032643 -0.060445 -0.068647 -0.070313
-0.070080 -0.063360 -0.060928 -0.055269 -0.052523 -0.043523
-0.035838 -0.031625 -0.027805
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000001 2.000004 2.000007
2.000024 2.000196 2.000594 2.000733 2.001488 2.001806
2.003905 2.004822 2.006622 2.009984 2.014093 2.018693
2.022170 2.024406 2.036174 2.039829 2.046275 2.051249
2.059340 2.062352 2.068764 2.069570 2.070594 2.059366
2.052958 2.019916 1.951244 1.888006 1.783738 1.668806
1.262478 1.072425 0.976399 0.694610 0.388757 0.177718
0.068379 0.018789 -0.013183 -0.063843 -0.069213 -0.070871
-0.069066 -0.067377 -0.059081 -0.055691 -0.052949 -0.040295
-0.036662 -0.034843 -0.030428
occopt 6
prtcml 1
prtden 1
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 8.4190596085E-05 8.9091171114E-05 1.1229733838E-05
-1.9869316854E-07 -9.9473018650E-06 3.3759387912E-06
toldff 5.00000000E-06
tsmear 6.00000000E-02 Hartree
typat 2 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
2 2 2 2 2 3 3 3 3 3 3 3 3
vel 5.8350946603E-07 -3.5704292409E-06 3.3697172514E-06
4.6464189278E-07 5.6204689983E-07 2.5038522074E-07
-4.1163450525E-07 1.2434106557E-07 -2.5793659051E-07
-1.3871089171E-08 9.6031157650E-07 -1.5038962082E-07
-4.9076995117E-07 -5.1375495468E-07 -1.1030836364E-07
9.0141914357E-07 -1.7460117906E-06 9.3083485714E-08
1.9371649127E-06 3.5572361243E-07 -1.3527456673E-06
4.1193845591E-07 -6.4098329310E-07 6.4905189371E-07
-1.7736671738E-06 -1.6304493510E-06 -1.0734899550E-06
-2.9764159267E-07 8.3674132865E-07 -1.7134791488E-07
-2.0892250378E-06 1.1230756178E-07 -1.7147292112E-07
-1.0601091148E-06 -7.9948573314E-07 1.6015778100E-06
1.1985602225E-06 -1.1446894858E-07 -2.5210147103E-06
-6.6903942260E-07 -8.3294705355E-07 4.7471603022E-07
-9.4369800854E-07 3.5897932463E-07 4.5740770381E-07
-4.4220659230E-07 1.8087207475E-08 -1.4656377994E-07
7.7889341439E-07 5.3151044761E-07 -8.1213071515E-07
5.1038688423E-07 -1.3923978676E-06 -2.6624696819E-07
6.0835795016E-08 3.1969394847E-07 1.1014462807E-07
6.9920373600E-08 2.3541305582E-07 1.2084416566E-06
-1.6879391213E-07 -6.3920295460E-07 5.9048273034E-07
4.4278416155E-07 1.2945938837E-06 -8.8308220050E-07
-4.6058534066E-07 -8.3284569719E-07 8.8483811276E-07
2.9395071808E-06 8.5797430898E-08 1.7878453136E-07
8.8258594644E-07 4.1560051659E-07 -1.1182722551E-06
4.4518126707E-06 7.0780241517E-06 -4.3659635900E-06
-3.4384905084E-05 -1.8095382512E-05 6.2755323243E-06
-9.3386277982E-06 -1.2489937537E-06 -1.9624613499E-05
-2.4507872860E-06 2.0918026348E-05 -3.1151567237E-06
-3.9997193196E-05 3.3734064620E-07 2.0500733992E-06
-4.7770349547E-08 6.7178886253E-07 1.2425814927E-06
4.5314368708E-05 9.8655847361E-05 2.0619448180E-05
-8.3456695207E-06 2.0207293208E-05 -1.3845585335E-05
wtk 0.50000 0.50000
xangst 5.8388521207E+00 3.0141113620E+00 8.0048050147E+00
1.4110973766E-01 1.7809589364E+00 7.6361816035E+00
7.6547702505E-01 5.7491210792E+00 7.6983017358E+00
3.1961914531E+00 5.6650963951E+00 7.7462865318E+00
3.7466701810E+00 1.9625540107E+00 7.7006664231E+00
5.6887138793E-02 -2.1296917185E-02 6.1600122768E+00
4.8292787158E-02 3.8431439815E+00 6.3815645769E+00
3.7941641405E+00 1.6506268496E-02 6.2572280962E+00
3.6415906576E+00 3.9024978705E+00 6.3126525531E+00
1.9651141687E+00 -1.3430190381E-02 4.8202265919E+00
1.9037019053E+00 3.7778821387E+00 4.8300951911E+00
5.7656868113E+00 -4.4071260288E-02 4.8642497856E+00
5.6456969027E+00 3.9534011616E+00 5.1442601034E+00
2.0240589911E+00 1.9170450998E+00 3.4895501919E+00
1.9335313048E+00 5.6867712501E+00 3.5137552898E+00
5.8432662011E+00 2.0391734226E+00 3.7321703715E+00
5.6511497590E+00 5.6735042985E+00 3.5509800622E+00
4.9425491833E-02 2.0036446257E+00 2.2085489137E+00
-3.1283742287E-02 5.7368472411E+00 2.2066164554E+00
3.9315334405E+00 1.9556806135E+00 2.2017206760E+00
3.7676567018E+00 5.7020928273E+00 2.1351621829E+00
6.1281950165E-02 1.7427354457E-02 9.2305442655E-01
1.1824752166E-01 3.8792971912E+00 8.6472076576E-01
3.9567953368E+00 3.2985208013E-02 9.6694508461E-01
3.7729472862E+00 3.7969011116E+00 8.4683537587E-01
-2.2093304427E+00 -7.9877942822E-02 3.8300118672E-01
3.0262137459E+00 4.9750565365E-01 -4.0999101327E-01
-2.2900590948E+00 3.8821509650E+00 5.5146839709E-01
1.9621318716E-01 3.5782344846E+00 -5.9757578997E-01
2.1505133711E+00 3.2228965454E-01 -2.1005457784E-01
5.9207828954E+00 -1.9917941480E+00 -3.7234294142E+00
5.1050798381E+00 1.1574742205E+01 7.0793683758E+00
5.6848648170E+00 -4.5158498131E+00 -1.4747522120E+01
xcart 1.1033831445E+01 5.6958450114E+00 1.5126889233E+01
2.6665875901E-01 3.3655246456E+00 1.4430291939E+01
1.4465419392E+00 1.0864264351E+01 1.4547681977E+01
6.0399265179E+00 1.0705480709E+01 1.4638360100E+01
7.0801805562E+00 3.7086896032E+00 1.4552150588E+01
1.0750111286E-01 -4.0245340976E-02 1.1640736185E+01
9.1260141971E-02 7.2624896182E+00 1.2059409356E+01
7.1699311328E+00 3.1192326950E-02 1.1824447459E+01
6.8816090346E+00 7.3746522135E+00 1.1929184504E+01
3.7135276008E+00 -2.5379381747E-02 9.1089081622E+00
3.5974752417E+00 7.1391626084E+00 9.1275571120E+00
1.0895569047E+01 -8.3282612322E-02 9.1920999418E+00
1.0668820981E+01 7.4708454930E+00 9.7212427570E+00
3.8249171720E+00 3.6226902249E+00 6.5942941932E+00
3.6538446375E+00 1.0746440249E+01 6.6400351994E+00
1.1042172848E+01 3.8534793083E+00 7.0527798873E+00
1.0679125386E+01 1.0721369344E+01 6.7103798245E+00
9.3400643598E-02 3.7863396123E+00 4.1735526002E+00
-5.9117705367E-02 1.0841070158E+01 4.1699007834E+00
7.4295214890E+00 3.6957007650E+00 4.1606491010E+00
7.1198393331E+00 1.0775393834E+01 4.0348717772E+00
1.1580610276E-01 3.2932927162E-02 1.7443200729E+00
2.2345543194E-01 7.3308092835E+00 1.6340854296E+00
7.4772595545E+00 6.2333009616E-02 1.8272613965E+00
7.1298370887E+00 7.1751032584E+00 1.6002869409E+00
-4.1750294760E+00 -1.5094743607E-01 7.2376735187E-01
5.7187152026E+00 9.4014943548E-01 -7.7477073245E-01
-4.3275845198E+00 7.3362021343E+00 1.0421242420E+00
3.7078918759E-01 6.7618832188E+00 -1.1292545873E+00
4.0638813188E+00 6.0903918287E-01 -3.9694562530E-01
1.1188658171E+01 -3.7639454548E+00 -7.0362618719E+00
9.6472027859E+00 2.1873092837E+01 1.3378067431E+01
1.0742837612E+01 -8.5337194087E+00 -2.7868777961E+01
xred 7.6456789764E-01 3.9468250603E-01 4.6351194939E-01
1.8477600259E-02 2.3320748696E-01 4.4216710018E-01
1.0023531126E-01 7.5281807553E-01 4.4576411767E-01
4.1852496505E-01 7.4181547181E-01 4.4854263961E-01
4.9060734613E-01 2.5698643551E-01 4.4590104304E-01
7.4490806088E-03 -2.7887226567E-03 3.5669067434E-01
6.3236941072E-03 5.0324009814E-01 3.6951948632E-01
4.9682643785E-01 2.1614116510E-03 3.6231988004E-01
4.7684771862E-01 5.1101218711E-01 3.6552918970E-01
2.5732167514E-01 -1.7586149148E-03 2.7911143619E-01
2.4928005255E-01 4.9469439277E-01 2.7968286968E-01
7.5498727363E-01 -5.7709067002E-03 2.8166056466E-01
7.3927520724E-01 5.1767771339E-01 2.9787434226E-01
2.6504019891E-01 2.5102727579E-01 2.0205966403E-01
2.5318606024E-01 7.4465368349E-01 2.0346124123E-01
7.6514589895E-01 2.6701935662E-01 2.1610839504E-01
7.3998923096E-01 7.4291644386E-01 2.0561671244E-01
6.4720160057E-03 2.6236704191E-01 1.2788429080E-01
-4.0964464550E-03 7.5121087904E-01 1.2777239332E-01
5.1481424688E-01 2.5608639921E-01 1.2748890706E-01
4.9335542397E-01 7.4665996587E-01 1.2363488977E-01
8.0245587373E-03 2.2820231585E-03 5.3448741831E-02
1.5483909708E-02 5.0797417652E-01 5.0070977004E-02
5.1812216331E-01 4.3192447116E-03 5.5990195925E-02
4.9404819901E-01 4.9718483024E-01 4.9035337545E-02
-2.8930055032E-01 -1.0459609106E-02 2.2177383003E-02
3.9626725146E-01 6.5145827264E-02 -2.3740207718E-02
-2.9987155547E-01 5.0834786363E-01 3.1932344547E-02
2.5693115855E-02 4.6855155099E-01 -3.4602156930E-02
2.8159875486E-01 4.2202186064E-02 -1.2163045405E-02
7.7529631461E-01 -2.6081528231E-01 -2.1560225677E-01
6.6848416066E-01 1.5156534418E+00 4.0992526742E-01
7.4440404580E-01 -5.9132749491E-01 -8.5394368931E-01
znucl 33.00000 14.00000 1.00000
================================================================================
- Total cpu time (s,m,h): 378967.7 6316.13 105.269
- Total wall clock time (s,m,h): 379918.7 6331.98 105.533
- 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) 101098.574 26.7 101125.601 26.6 1337391
- projbd 98288.356 25.9 98338.120 25.9 2213382
- nonlop(apply) 68105.345 18.0 68142.261 17.9 1337391
- vtowfk(ssdiag) 24703.231 6.5 25059.225 6.6 -1
- nonlop(forces) 17496.544 4.6 17491.369 4.6 200400
- dielmt 14779.253 3.9 14782.226 3.9 202
- fourwf(r->G) 11335.199 3.0 11323.304 3.0 1151400
- cgwf-O(npw) 10141.515 2.7 10208.435 2.7 -1
- fourwf(den) 7175.015 1.9 7158.963 1.9 164922
- fourwf(G->r) 2009.376 0.5 2002.013 0.5 115140
- 41 others 5369.198 1.4 5723.064 1.5
- subtotal 360501.607 95.1 361354.581 95.1
================================================================================
Calculation completed.
Delivered 0 WARNINGs and 1 COMMENTs to log file.
+Overall time at end (sec) : cpu= 378967.7 wall= 379918.7
- nose thermostat, Prasenjit Sen, 11/03/2004
- A question on symmetry analysis, Marcos Verissimo Alves, 11/03/2004
- Re: [abinit-forum] A question on symmetry analysis, verstraete, 11/03/2004
- A question on symmetry analysis, Marcos Verissimo Alves, 11/03/2004
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