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- From: Andrey Chibisov <andreichibisov@yandex.ru>
- To: forum@abinit.org
- Subject: [abinit-forum] Problem in convergence of calculations
- Date: Fri, 10 Apr 2009 04:22:49 +0400
Hello Dear colleagues!
Can you help me with problem in convergence of calculations.
I study of (111) slab of SiO2. However it is not of convergence of
calculations with different dimensions of slab vacuum .
My input file is:
ndtset 4
ecutsm 0.5
diemac 1.0d0
diemix 1.0d0
nnsclo 1
enunit 1
ortalg 4
#######################################################
#Definition of the k-point grids
kptopt 1 # Option for the automatic generation of k points, taking
# # into account the symmetry
nshiftk 1
shiftk 0.0 0.0 0.0 # These shifts will be the same for all grids
ngkpt 2 2 1
#######################################################
#k-point
#nkpt 1
#kpt 0.0 0.0 0.0
#wtk 1
# ngkpt 1 1 1
#Definition of the unit cell
# acell 10.53440 10.53440 21.34130
#acell1 10.53440 10.53440 18 Angstrom
acell1 10.53440 10.53440 20 Angstrom
acell2 10.53440 10.53440 22 Angstrom
acell3 10.53440 10.53440 24 Angstrom
acell4 10.53440 10.53440 26 Angstrom
rprim 1 0 0 0 1 0 0 0 1
#spgroup 227
chkprim 0
nsym 1
#Definition of the atom types
ntypat 3
znucl 14 8 1
# occopt 1
# tsmear 9.5d-5
nsppol 2
#Definition of the atoms
natom 60
typat 16*1 36*2 8*3 # They both are of type 1, that is, Silicon.
xangst 7.4325667271E-01 1.5794413341E+00 2.1473136918E+00
7.4325667271E-01 4.3667235389E+00 2.1473136918E+00
3.5305388774E+00 1.5794413341E+00 2.1473136918E+00
3.5305388774E+00 4.3667235389E+00 2.1473136918E+00
1.6723693228E+00 2.5085539843E+00 4.4231454746E+00
1.6723693228E+00 5.2958361890E+00 4.4231454746E+00
4.4596515276E+00 2.5085539843E+00 4.4231454746E+00
4.4596515276E+00 5.2958361890E+00 4.4231454746E+00
7.4325667271E-01 1.5794413341E+00 3.8541875289E+00
7.4325667271E-01 4.3667235389E+00 3.8541875289E+00
3.5305388774E+00 1.5794413341E+00 3.8541875289E+00
3.5305388774E+00 4.3667235389E+00 3.8541875289E+00
2.6014819730E+00 6.5038442965E-01 1.5783557461E+00
2.6014819730E+00 3.4376666344E+00 1.5783557461E+00
5.3887641777E+00 6.5038442965E-01 1.5783557461E+00
5.3887641777E+00 3.4376666344E+00 1.5783557461E+00
7.4325667271E-01 1.5794413341E+00 3.0007506104E+00
7.4325667271E-01 4.3667235389E+00 3.0007506104E+00
3.5305388774E+00 1.5794413341E+00 3.0007506104E+00
3.5305388774E+00 4.3667235389E+00 3.0007506104E+00
2.6014819730E+00 6.5038442965E-01 7.2491882759E-01
2.6014819730E+00 3.4376666344E+00 7.2491882759E-01
5.3887641777E+00 6.5038442965E-01 7.2491882759E-01
5.3887641777E+00 3.4376666344E+00 7.2491882759E-01
2.7872822047E-01 1.1149128819E+00 1.8628347190E+00
2.7872822047E-01 3.9021950866E+00 1.8628347190E+00
3.0660104252E+00 1.1149128819E+00 1.8628347190E+00
3.0660104252E+00 3.9021950866E+00 1.8628347190E+00
1.2078408706E+00 6.5038442965E-01 4.1386665018E+00
1.2078408706E+00 3.4376666344E+00 4.1386665018E+00
3.9951230753E+00 6.5038442965E-01 4.1386665018E+00
3.9951230753E+00 3.4376666344E+00 4.1386665018E+00
2.6014819730E+00 2.0440255320E+00 4.1386665018E+00
2.6014819730E+00 4.8313077367E+00 4.1386665018E+00
5.3887641777E+00 2.0440255320E+00 4.1386665018E+00
5.3887641777E+00 4.8313077367E+00 4.1386665018E+00
1.6723693228E+00 1.1149128819E+00 1.8628347190E+00
1.6723693228E+00 3.9021950866E+00 1.8628347190E+00
4.4596515276E+00 1.1149128819E+00 1.8628347190E+00
4.4596515276E+00 3.9021950866E+00 1.8628347190E+00
2.7872822047E-01 2.5085539843E+00 1.8628347190E+00
2.7872822047E-01 5.2958361890E+00 1.8628347190E+00
3.0660104252E+00 2.5085539843E+00 1.8628347190E+00
3.0660104252E+00 5.2958361890E+00 1.8628347190E+00
1.2078408706E+00 2.0440255320E+00 4.1386665018E+00
1.2078408706E+00 4.8313077367E+00 4.1386665018E+00
3.9951230753E+00 2.0440255320E+00 4.1386665018E+00
3.9951230753E+00 4.8313077367E+00 4.1386665018E+00
1.6723693228E+00 2.5085539843E+00 5.2765823931E+00
1.6723693228E+00 5.2958361890E+00 5.2765823931E+00
4.4596515276E+00 2.5085539843E+00 5.2765823931E+00
4.4596515276E+00 5.2958361890E+00 5.2765823931E+00
2.2817249584E+00 3.3062741512E-01 5.2920542547E-01
2.2817249584E+00 3.1179096199E+00 5.2920542547E-01
5.0690071632E+00 3.3062741512E-01 5.2920542547E-01
5.0690071632E+00 3.1179096199E+00 5.2920542547E-01
1.3526123083E+00 2.1887969697E+00 5.4724087286E+00
1.3526123083E+00 4.9760791745E+00 5.4724087286E+00
5.0991098110E+00 2.1887969697E+00 5.4724087286E+00
5.0991098110E+00 4.9760791745E+00 5.4724087286E+00
# natfix 28
# iatfix 21 22 53 54 55 56 23 24 9 10 11
# 12 34 26 33 25 45 46 36 28 35 27
# 47 48 1 2 3 4
#Definition of the planewave basis set
ecut 19.0 # Maximal kinetic energy cut-off, in Hartree
#Definition of the SCF procedure
nstep 5000 # Maximal number of SCF cycles
toldfe 1.0d-5
# ionmov 9
# ntime 30
# mditemp 298
# mdftemp 298
The outfile is:
DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 xclevel =
2
lmnmax = 4 lnmax = 4 mband = 152 mffmem =
1
P mgfft = 150 mkmem = 1 mpssoang= 4 mpw =
29670
mqgrid = 3001 natom = 60 nfft = 960000 nkpt =
4
nloalg = 4 nspden = 2 nspinor = 1 nsppol =
2
nsym = 1 n1xccc = 0 ntypat = 3 occopt =
1
================================================================================
P This job should need less than 609.253 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 550.520 Mbytes ; DEN or POT disk file : 14.650 Mbytes.
================================================================================
DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 xclevel =
2
lmnmax = 4 lnmax = 4 mband = 152 mffmem =
1
P mgfft = 180 mkmem = 1 mpssoang= 4 mpw =
32653
mqgrid = 3001 natom = 60 nfft = 1152000 nkpt =
4
nloalg = 4 nspden = 2 nspinor = 1 nsppol =
2
nsym = 1 n1xccc = 0 ntypat = 3 occopt =
1
================================================================================
P This job should need less than 717.113 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 605.868 Mbytes ; DEN or POT disk file : 17.580 Mbytes.
================================================================================
DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 xclevel =
2
lmnmax = 4 lnmax = 4 mband = 152 mffmem =
1
P mgfft = 180 mkmem = 1 mpssoang= 4 mpw =
35617
mqgrid = 3001 natom = 60 nfft = 1152000 nkpt =
4
nloalg = 4 nspden = 2 nspinor = 1 nsppol =
2
nsym = 1 n1xccc = 0 ntypat = 3 occopt =
1
================================================================================
P This job should need less than 730.895 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 660.864 Mbytes ; DEN or POT disk file : 17.580 Mbytes.
================================================================================
DATASET 4 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 xclevel =
2
lmnmax = 4 lnmax = 4 mband = 152 mffmem =
1
P mgfft = 200 mkmem = 1 mpssoang= 4 mpw =
38549
mqgrid = 3001 natom = 60 nfft = 1280000 nkpt =
4
nloalg = 4 nspden = 2 nspinor = 1 nsppol =
2
nsym = 1 n1xccc = 0 ntypat = 3 occopt =
1
================================================================================
P This job should need less than 807.189 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 715.267 Mbytes ; DEN or POT disk file : 19.533 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell1 1.9907130891E+01 1.9907130891E+01 3.7794522500E+01 Bohr
acell2 1.9907130891E+01 1.9907130891E+01 4.1573974750E+01 Bohr
acell3 1.9907130891E+01 1.9907130891E+01 4.5353427000E+01 Bohr
acell4 1.9907130891E+01 1.9907130891E+01 4.9132879250E+01 Bohr
amu 2.80855000E+01 1.59994000E+01 1.00794000E+00
diemac 1.00000000E+00
ecut 1.90000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
enunit 1
istwfk 2 3 6 7
ixc 11
jdtset 1 2 3 4
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptrlen1 3.77945225E+04
kptrlen2 3.98142618E+04
kptrlen3 3.98142618E+04
kptrlen4 3.98142618E+04
kptopt 1
kptrlatt 2 0 0 0 2 0 0 0 1
P mkmem 1
natom 60
nband 152
ndtset 4
ngfft1 80 80 150
ngfft2 80 80 180
ngfft3 80 80 180
ngfft4 80 80 200
nkpt 4
nnsclo 1
nspden 2
nsppol 2
nstep 5000
nsym 1
ntypat 3
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
ortalg 4
spgroup 1
toldfe 1.00000000E-05 Hartree
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2
2 2 2 2 2 2 2 2 2 2 2 2 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 0.25000 0.25000 0.25000 0.25000
xangst 7.4325667271E-01 1.5794413341E+00 2.1473136918E+00
7.4325667271E-01 4.3667235389E+00 2.1473136918E+00
3.5305388774E+00 1.5794413341E+00 2.1473136918E+00
3.5305388774E+00 4.3667235389E+00 2.1473136918E+00
1.6723693228E+00 2.5085539843E+00 4.4231454746E+00
1.6723693228E+00 5.2958361890E+00 4.4231454746E+00
4.4596515276E+00 2.5085539843E+00 4.4231454746E+00
4.4596515276E+00 5.2958361890E+00 4.4231454746E+00
7.4325667271E-01 1.5794413341E+00 3.8541875289E+00
7.4325667271E-01 4.3667235389E+00 3.8541875289E+00
3.5305388774E+00 1.5794413341E+00 3.8541875289E+00
3.5305388774E+00 4.3667235389E+00 3.8541875289E+00
2.6014819730E+00 6.5038442965E-01 1.5783557461E+00
2.6014819730E+00 3.4376666344E+00 1.5783557461E+00
5.3887641777E+00 6.5038442965E-01 1.5783557461E+00
5.3887641777E+00 3.4376666344E+00 1.5783557461E+00
7.4325667271E-01 1.5794413341E+00 3.0007506104E+00
7.4325667271E-01 4.3667235389E+00 3.0007506104E+00
3.5305388774E+00 1.5794413341E+00 3.0007506104E+00
3.5305388774E+00 4.3667235389E+00 3.0007506104E+00
2.6014819730E+00 6.5038442965E-01 7.2491882759E-01
2.6014819730E+00 3.4376666344E+00 7.2491882759E-01
5.3887641777E+00 6.5038442965E-01 7.2491882759E-01
5.3887641777E+00 3.4376666344E+00 7.2491882759E-01
2.7872822047E-01 1.1149128819E+00 1.8628347190E+00
2.7872822047E-01 3.9021950866E+00 1.8628347190E+00
3.0660104252E+00 1.1149128819E+00 1.8628347190E+00
3.0660104252E+00 3.9021950866E+00 1.8628347190E+00
1.2078408706E+00 6.5038442965E-01 4.1386665018E+00
1.2078408706E+00 3.4376666344E+00 4.1386665018E+00
3.9951230753E+00 6.5038442965E-01 4.1386665018E+00
3.9951230753E+00 3.4376666344E+00 4.1386665018E+00
2.6014819730E+00 2.0440255320E+00 4.1386665018E+00
2.6014819730E+00 4.8313077367E+00 4.1386665018E+00
5.3887641777E+00 2.0440255320E+00 4.1386665018E+00
5.3887641777E+00 4.8313077367E+00 4.1386665018E+00
1.6723693228E+00 1.1149128819E+00 1.8628347190E+00
1.6723693228E+00 3.9021950866E+00 1.8628347190E+00
4.4596515276E+00 1.1149128819E+00 1.8628347190E+00
4.4596515276E+00 3.9021950866E+00 1.8628347190E+00
2.7872822047E-01 2.5085539843E+00 1.8628347190E+00
2.7872822047E-01 5.2958361890E+00 1.8628347190E+00
3.0660104252E+00 2.5085539843E+00 1.8628347190E+00
3.0660104252E+00 5.2958361890E+00 1.8628347190E+00
1.2078408706E+00 2.0440255320E+00 4.1386665018E+00
1.2078408706E+00 4.8313077367E+00 4.1386665018E+00
3.9951230753E+00 2.0440255320E+00 4.1386665018E+00
3.9951230753E+00 4.8313077367E+00 4.1386665018E+00
1.6723693228E+00 2.5085539843E+00 5.2765823931E+00
1.6723693228E+00 5.2958361890E+00 5.2765823931E+00
4.4596515276E+00 2.5085539843E+00 5.2765823931E+00
4.4596515276E+00 5.2958361890E+00 5.2765823931E+00
2.2817249584E+00 3.3062741512E-01 5.2920542547E-01
2.2817249584E+00 3.1179096199E+00 5.2920542547E-01
5.0690071632E+00 3.3062741512E-01 5.2920542547E-01
5.0690071632E+00 3.1179096199E+00 5.2920542547E-01
1.3526123083E+00 2.1887969697E+00 5.4724087286E+00
1.3526123083E+00 4.9760791745E+00 5.4724087286E+00
5.0991098110E+00 2.1887969697E+00 5.4724087286E+00
5.0991098110E+00 4.9760791745E+00 5.4724087286E+00
xcart 1.4045515520E+00 2.9847115519E+00 4.0578347820E+00
1.4045515520E+00 8.2519115521E+00 4.0578347820E+00
6.6717515519E+00 2.9847115519E+00 4.0578347820E+00
6.6717515519E+00 8.2519115521E+00 4.0578347820E+00
3.1603199999E+00 4.7404800001E+00 8.3585335580E+00
3.1603199999E+00 1.0007680000E+01 8.3585335580E+00
8.4275200001E+00 4.7404800001E+00 8.3585335580E+00
8.4275200001E+00 1.0007680000E+01 8.3585335580E+00
1.4045515520E+00 2.9847115519E+00 7.2833588640E+00
1.4045515520E+00 8.2519115521E+00 7.2833588640E+00
6.6717515519E+00 2.9847115519E+00 7.2833588640E+00
6.6717515519E+00 8.2519115521E+00 7.2833588640E+00
4.9160884481E+00 1.2290484480E+00 2.9826600879E+00
4.9160884481E+00 6.4962484480E+00 2.9826600879E+00
1.0183288448E+01 1.2290484480E+00 2.9826600879E+00
1.0183288448E+01 6.4962484480E+00 2.9826600879E+00
1.4045515520E+00 2.9847115519E+00 5.6705968231E+00
1.4045515520E+00 8.2519115521E+00 5.6705968231E+00
6.6717515519E+00 2.9847115519E+00 5.6705968231E+00
6.6717515519E+00 8.2519115521E+00 5.6705968231E+00
4.9160884481E+00 1.2290484480E+00 1.3698980470E+00
4.9160884481E+00 6.4962484480E+00 1.3698980470E+00
1.0183288448E+01 1.2290484480E+00 1.3698980470E+00
1.0183288448E+01 6.4962484480E+00 1.3698980470E+00
5.2672000000E-01 2.1068800000E+00 3.5202474350E+00
5.2672000000E-01 7.3740800000E+00 3.5202474350E+00
5.7939200000E+00 2.1068800000E+00 3.5202474350E+00
5.7939200000E+00 7.3740800000E+00 3.5202474350E+00
2.2824884480E+00 1.2290484480E+00 7.8209462111E+00
2.2824884480E+00 6.4962484480E+00 7.8209462111E+00
7.5496884480E+00 1.2290484480E+00 7.8209462111E+00
7.5496884480E+00 6.4962484480E+00 7.8209462111E+00
4.9160884481E+00 3.8626484480E+00 7.8209462111E+00
4.9160884481E+00 9.1298484479E+00 7.8209462111E+00
1.0183288448E+01 3.8626484480E+00 7.8209462111E+00
1.0183288448E+01 9.1298484479E+00 7.8209462111E+00
3.1603199999E+00 2.1068800000E+00 3.5202474350E+00
3.1603199999E+00 7.3740800000E+00 3.5202474350E+00
8.4275200001E+00 2.1068800000E+00 3.5202474350E+00
8.4275200001E+00 7.3740800000E+00 3.5202474350E+00
5.2672000000E-01 4.7404800001E+00 3.5202474350E+00
5.2672000000E-01 1.0007680000E+01 3.5202474350E+00
5.7939200000E+00 4.7404800001E+00 3.5202474350E+00
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2.2824884480E+00 3.8626484480E+00 7.8209462111E+00
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7.5496884480E+00 9.1298484479E+00 7.8209462111E+00
3.1603199999E+00 4.7404800001E+00 9.9712955989E+00
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8.4275200001E+00 1.0007680000E+01 9.9712955989E+00
4.3118352639E+00 6.2479526399E-01 1.0000533180E+00
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7.0555197516E-02 4.1452038454E-01 1.0736568459E-01
3.3514380291E-01 1.4993177913E-01 1.0736568459E-01
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5.1153973437E-01 6.1739105184E-02 3.0204951150E-02
5.1153973437E-01 3.2632771059E-01 3.0204951150E-02
2.6458860540E-02 1.0583544216E-01 7.7618113292E-02
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1.5875316324E-01 2.3812974486E-01 2.1985759971E-01
1.5875316324E-01 5.0271835026E-01 2.1985759971E-01
4.2334176864E-01 2.3812974486E-01 2.1985759971E-01
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1.2839955843E-01 2.0777614005E-01 2.2801703036E-01
1.2839955843E-01 4.7236474545E-01 2.2801703036E-01
4.8404368649E-01 2.0777614005E-01 2.2801703036E-01
4.8404368649E-01 4.7236474545E-01 2.2801703036E-01
xred4 7.0555197516E-02 1.4993177913E-01 8.2588988146E-02
7.0555197516E-02 4.1452038454E-01 8.2588988146E-02
3.3514380291E-01 1.4993177913E-01 8.2588988146E-02
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1.5875316324E-01 5.0271835026E-01 1.7012097979E-01
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5.1153973437E-01 6.1739105184E-02 6.0705990235E-02
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3.3514380291E-01 1.4993177913E-01 1.1541348502E-01
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2.4695112897E-01 1.9403340788E-01 1.5917948084E-01
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5.1153973437E-01 1.9403340788E-01 1.5917948084E-01
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1.5875316324E-01 1.0583544216E-01 7.1647489192E-02
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4.2334176864E-01 3.7042404756E-01 7.1647489192E-02
2.6458860540E-02 2.3812974486E-01 7.1647489192E-02
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2.9104746594E-01 2.3812974486E-01 7.1647489192E-02
2.9104746594E-01 5.0271835026E-01 7.1647489192E-02
1.1465682626E-01 1.9403340788E-01 1.5917948084E-01
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3.7924543166E-01 1.9403340788E-01 1.5917948084E-01
3.7924543166E-01 4.5862201328E-01 1.5917948084E-01
1.5875316324E-01 2.3812974486E-01 2.0294547666E-01
1.5875316324E-01 5.0271835026E-01 2.0294547666E-01
4.2334176864E-01 2.3812974486E-01 2.0294547666E-01
4.2334176864E-01 5.0271835026E-01 2.0294547666E-01
2.1659752415E-01 3.1385500372E-02 2.0354054826E-02
2.1659752415E-01 2.9597410578E-01 2.0354054826E-02
4.8118612956E-01 3.1385500372E-02 2.0354054826E-02
4.8118612956E-01 2.9597410578E-01 2.0354054826E-02
1.2839955843E-01 2.0777614005E-01 2.1047725879E-01
1.2839955843E-01 4.7236474545E-01 2.1047725879E-01
4.8404368649E-01 2.0777614005E-01 2.1047725879E-01
4.8404368649E-01 4.7236474545E-01 2.1047725879E-01
znucl 14.00000 8.00000 1.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
================================================================================
== DATASET 1
==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 19.9071309 0.0000000 0.0000000 G(1)= 0.0502333 0.0000000
0.0000000
R(2)= 0.0000000 19.9071309 0.0000000 G(2)= 0.0000000 0.0502333
0.0000000
R(3)= 0.0000000 0.0000000 37.7945225 G(3)= 0.0000000 0.0000000
0.0264589
Unit cell volume ucvol= 1.4977737E+04 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= 80 80 150
ecut(hartree)= 19.000 => boxcut(ratio)= 2.02265
--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is
/home/andreichibisov/abinip/SiO2/14-Si.GGA.fhi
- pspatm: opening atomic psp file
/home/andreichibisov/abinip/SiO2/14-Si.GGA.fhi
silicon, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof
(1996), l= 2 local
14.00000 4.00000 21003 znucl, zion, pspdat
6 11 3 2 495 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= -0.26648671
--- l ekb(1:nproj) -->
0 3.508079
1 1.857460
3 -1.376584
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is
/home/andreichibisov/abinip/SiO2/08-O.GGA.fhi
- pspatm: opening atomic psp file
/home/andreichibisov/abinip/SiO2/08-O.GGA.fhi
oxygen, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof (1996),
l= 2 local
8.00000 6.00000 21003 znucl, zion, pspdat
6 11 3 2 473 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 3.69310156
--- l ekb(1:nproj) -->
0 2.919212
1 -2.890047
3 -3.320245
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is
/home/andreichibisov/abinip/SiO2/01-H.GGA.fhi
- pspatm: opening atomic psp file
/home/andreichibisov/abinip/SiO2/01-H.GGA.fhi
hydrogen, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof
(1996), l= 2 local
1.00000 1.00000 21003 znucl, zion, pspdat
6 11 3 2 387 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 0.06052049
--- l ekb(1:nproj) -->
0 -6.173171
1 -23.886063
3 -5.121104
pspatm: atomic psp has been read and splines computed
3.72015455E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 152 bands with npw= 29670 for ikpt= 1 by node 0
P newkpt: treating 152 bands with npw= 29630 for ikpt= 2 by node 1
P newkpt: treating 152 bands with npw= 29630 for ikpt= 3 by node 2
P newkpt: treating 152 bands with npw= 29552 for ikpt= 4 by node 3
P newkpt: treating 152 bands with npw= 29670 for ikpt= 1 by node 7
P newkpt: treating 152 bands with npw= 29630 for ikpt= 2 by node 6
P newkpt: treating 152 bands with npw= 29630 for ikpt= 3 by node 5
P newkpt: treating 152 bands with npw= 29552 for ikpt= 4 by node 4
setup2: Arith. and geom. avg. npw (full set) are 59240.750 59240.689
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 16.380933807280 1.638E+01 2.196E+00 2.385E+07 1.329E+01
1.329E+01
ETOT 2 -314.24526412244 -3.306E+02 1.457E+01 2.760E+07 2.347E+01
2.036E+01
ETOT 3 -435.48920779099 -1.212E+02 1.746E+00 8.729E+06 1.390E+01
9.214E+00
ETOT 4 -489.83436589322 -5.435E+01 6.656E-01 4.760E+06 3.434E+00
8.491E+00
ETOT 5 -508.50837864270 -1.867E+01 2.698E-01 3.315E+06 2.627E+00
7.471E+00
ETOT 6 -507.98145902996 5.269E-01 6.055E-02 2.293E+06 2.142E+00
7.338E+00
ETOT 7 -518.69471252506 -1.071E+01 5.295E-02 1.277E+06 2.405E+00
6.593E+00
ETOT 8 -526.81452717925 -8.120E+00 3.516E-02 8.575E+05 1.718E+00
6.285E+00
ETOT 9 -525.75271859398 1.062E+00 1.614E-02 8.916E+05 1.471E+00
6.364E+00
ETOT 10 -392.97251862128 1.328E+02 1.604E-01 2.799E+06 6.365E+00
9.858E+00
ETOT 11 -426.35322664612 -3.338E+01 3.822E-02 2.664E+06 2.428E+00
1.038E+01
ETOT 12 -509.16775712140 -8.281E+01 6.905E-02 2.730E+05 4.153E+00
7.158E+00
ETOT 13 -514.77540777540 -5.608E+00 2.754E-02 1.591E+05 2.109E+00
6.671E+00
ETOT 14 -500.10955745087 1.467E+01 3.459E-01 4.595E+05 4.366E+00
6.835E+00
ETOT 15 -525.71220352532 -2.560E+01 1.029E-01 1.081E+05 3.042E+00
6.126E+00
ETOT 16 -526.27465697527 -5.625E-01 1.119E-01 8.493E+04 2.376E+00
6.368E+00
ETOT 17 -521.28945459762 4.985E+00 9.734E-02 1.675E+05 2.834E+00
6.964E+00
ETOT 18 -528.88689725472 -7.597E+00 6.152E-02 6.078E+04 1.970E+00
5.847E+00
ETOT 19 -529.36382727237 -4.769E-01 1.618E-02 3.799E+04 1.628E+00
5.883E+00
ETOT 20 -521.81121112873 7.553E+00 1.982E-01 1.067E+05 4.149E+00
6.754E+00
ETOT 21 -517.97231497627 3.839E+00 8.519E-02 1.552E+05 4.733E+00
6.250E+00
ETOT 22 -511.82154240785 6.151E+00 7.938E-02 2.542E+05 5.402E+00
7.820E+00
ETOT 23 -529.59165138885 -1.777E+01 4.949E-02 2.144E+04 3.018E+00
6.104E+00
ETOT 24 -523.53283285150 6.059E+00 4.457E-02 1.115E+05 2.358E+00
6.525E+00
ETOT 25 -528.57138322026 -5.039E+00 1.673E-02 3.360E+04 2.840E+00
6.377E+00
ETOT 26 -529.57082019337 -9.994E-01 8.681E-03 1.550E+04 1.835E+00
6.072E+00
ETOT 27 -525.51653897356 4.054E+00 1.833E-02 7.016E+04 1.609E+00
6.461E+00
ETOT 28 -530.17566172673 -4.659E+00 1.312E-02 1.482E+04 1.238E+00
5.943E+00
ETOT 29 -526.46126878770 3.714E+00 3.553E-02 3.735E+04 2.240E+00
6.406E+00
ETOT 30 -526.04169415581 4.196E-01 1.958E-02 4.362E+04 3.114E+00
5.764E+00
ETOT 31 -526.73728294905 -6.956E-01 1.362E-02 5.815E+04 2.596E+00
6.043E+00
ETOT 32 -529.25443045656 -2.517E+00 8.526E-03 1.893E+04 1.619E+00
6.035E+00
ETOT 33 -524.81328120250 4.441E+00 2.801E-02 7.670E+04 2.030E+00
5.736E+00
ETOT 34 -529.81157509203 -4.998E+00 7.307E-03 9.998E+03 1.304E+00
5.559E+00
ETOT 35 -530.22456984738 -4.130E-01 1.395E-02 9.362E+03 1.321E+00
5.853E+00
ETOT 36 -529.11968590532 1.105E+00 2.295E-03 1.633E+04 1.164E+00
5.647E+00
ETOT 37 -527.60156630989 1.518E+00 9.654E-03 4.610E+04 1.905E+00
6.115E+00
ETOT 38 -528.95100309172 -1.349E+00 1.120E-02 2.767E+04 2.061E+00
6.317E+00
ETOT 39 -531.02895914571 -2.078E+00 2.400E-03 5.872E+03 1.472E+00
5.729E+00
ETOT 40 -530.48668858336 5.423E-01 2.177E-03 1.045E+04 9.675E-01
5.663E+00
ETOT 41 -527.38695937609 3.100E+00 1.035E-02 2.948E+04 1.757E+00
6.316E+00
ETOT 42 -530.14511897234 -2.758E+00 8.128E-03 1.102E+04 1.774E+00
6.033E+00
ETOT 43 -528.83252030300 1.313E+00 5.204E-03 1.855E+04 1.426E+00
5.504E+00
ETOT 44 -530.79793967940 -1.965E+00 5.571E-03 9.165E+03 1.335E+00
5.729E+00
ETOT 45 -527.83478462320 2.963E+00 8.061E-03 2.602E+04 1.488E+00
5.812E+00
ETOT 46 -528.10229635780 -2.675E-01 9.992E-03 3.042E+04 2.125E+00
6.108E+00
ETOT 47 -528.21098526698 -1.087E-01 2.781E-03 2.945E+04 1.880E+00
6.233E+00
ETOT 48 -528.68360969415 -4.726E-01 6.006E-03 2.797E+04 1.441E+00
5.625E+00
ETOT 49 -529.36399273645 -6.804E-01 1.022E-02 2.210E+04 1.800E+00
5.982E+00
ETOT 50 -527.90768839617 1.456E+00 1.062E-02 2.249E+04 1.742E+00
6.395E+00
ETOT 51 -522.55133053977 5.356E+00 3.573E-02 1.040E+05 3.388E+00
7.363E+00
ETOT 52 -529.36988754910 -6.819E+00 1.313E-02 1.626E+04 1.545E+00
6.212E+00
ETOT 53 -526.40482065512 2.965E+00 1.755E-02 7.146E+04 2.401E+00
5.976E+00
ETOT 54 -529.54223719997 -3.137E+00 1.597E-02 1.382E+04 2.129E+00
5.711E+00
ETOT 55 -528.21300553453 1.329E+00 8.887E-03 3.146E+04 2.567E+00
6.337E+00
ETOT 56 -523.46644512661 4.747E+00 1.896E-02 9.262E+04 2.632E+00
6.582E+00
ETOT 57 -528.42058009052 -4.954E+00 1.571E-02 2.966E+04 1.975E+00
5.663E+00
ETOT 58 -527.31904478039 1.102E+00 2.084E-02 4.266E+04 2.501E+00
5.924E+00
ETOT 59 -527.24700443339 7.204E-02 2.287E-02 2.961E+04 2.383E+00
6.353E+00
ETOT 60 -530.78175024910 -3.535E+00 5.162E-03 7.108E+03 1.306E+00
5.866E+00
ETOT 61 -524.23764383744 6.544E+00 4.656E-02 6.548E+04 2.633E+00
6.806E+00
ETOT 62 -529.38830871964 -5.151E+00 1.380E-02 1.609E+04 2.234E+00
6.122E+00
ETOT 63 -515.05700707537 1.433E+01 2.651E-02 2.182E+05 3.581E+00
7.073E+00
ETOT 64 -527.25684113116 -1.220E+01 4.615E-02 2.932E+04 3.059E+00
6.270E+00
ETOT 65 -528.67307220119 -1.416E+00 2.181E-02 3.260E+04 1.514E+00
5.979E+00
ETOT 66 -522.60015176348 6.073E+00 4.037E-02 1.291E+05 3.513E+00
5.749E+00
ETOT 67 -529.49816697464 -6.898E+00 1.182E-02 1.109E+04 1.730E+00
5.570E+00
ETOT 68 -529.84918006203 -3.510E-01 1.627E-02 1.274E+04 1.443E+00
6.227E+00
ETOT 69 -527.53892065906 2.310E+00 1.560E-02 4.573E+04 2.154E+00
5.994E+00
ETOT 70 -530.71111052341 -3.172E+00 1.554E-02 6.438E+03 1.455E+00
5.732E+00
ETOT 71 -520.38633398551 1.032E+01 3.696E-02 1.191E+05 2.396E+00
7.080E+00
ETOT 72 -529.01462192923 -8.628E+00 1.218E-02 1.735E+04 1.437E+00
6.125E+00
ETOT 73 -528.14676309664 8.679E-01 1.387E-02 3.264E+04 1.863E+00
6.174E+00
ETOT 74 -529.81632360986 -1.670E+00 3.915E-03 9.916E+03 1.545E+00
6.116E+00
ETOT 75 -531.05578029651 -1.239E+00 5.508E-04 4.209E+03 9.181E-01
5.634E+00
ETOT 76 -522.51675978715 8.539E+00 3.270E-02 8.150E+04 2.125E+00
6.221E+00
ETOT 77 -525.87888794004 -3.362E+00 4.142E-02 5.294E+04 2.530E+00
6.126E+00
ETOT 78 -530.13620010875 -4.257E+00 8.226E-03 8.613E+03 1.541E+00
5.649E+00
ETOT 79 -529.60852736305 5.277E-01 2.304E-03 1.006E+04 1.572E+00
6.046E+00
ETOT 80 -530.51691758967 -9.084E-01 2.202E-03 4.513E+03 1.525E+00
5.634E+00
ETOT 81 -528.37512628972 2.142E+00 6.166E-03 2.465E+04 1.567E+00
6.001E+00
ETOT 82 -530.88389717420 -2.509E+00 4.641E-03 7.300E+03 1.164E+00
5.570E+00
ETOT 83 -529.25771011707 1.626E+00 3.523E-03 1.392E+04 1.658E+00
6.234E+00
ETOT 84 -527.75907407842 1.499E+00 9.961E-03 3.296E+04 1.909E+00
6.430E+00
ETOT 85 -527.86879163065 -1.097E-01 9.620E-03 2.682E+04 2.679E+00
6.485E+00
ETOT 86 -531.02727443715 -3.158E+00 4.366E-03 4.054E+03 1.311E+00
5.784E+00
ETOT 87 -527.07987218107 3.947E+00 1.068E-02 4.065E+04 1.442E+00
5.931E+00
ETOT 88 -528.36272025109 -1.283E+00 1.277E-02 1.646E+04 2.630E+00
6.255E+00
ETOT 89 -526.30717420002 2.056E+00 1.290E-02 3.959E+04 2.696E+00
6.337E+00
ETOT 90 -528.40148074719 -2.094E+00 1.289E-02 2.158E+04 2.059E+00
5.461E+00
ETOT 91 -528.18794425353 2.135E-01 5.058E-03 4.265E+04 1.749E+00
5.987E+00
ETOT 92 -528.96456766084 -7.766E-01 4.976E-03 1.688E+04 2.243E+00
6.161E+00
ETOT 93 -529.96169485524 -9.971E-01 3.978E-03 1.079E+04 1.856E+00
5.654E+00
ETOT 94 -530.44773348575 -4.860E-01 5.343E-03 5.502E+03 7.727E-01
5.917E+00
ETOT 95 -527.71713746572 2.731E+00 1.904E-02 3.886E+04 2.109E+00
6.599E+00
ETOT 96 -530.65752124609 -2.940E+00 8.122E-03 8.110E+03 1.307E+00
5.778E+00
ETOT 97 -527.27945809051 3.378E+00 7.123E-03 2.506E+04 1.410E+00
6.247E+00
ETOT 98 -531.07981776342 -3.800E+00 4.924E-03 5.768E+03 1.415E+00
5.726E+00
ETOT 99 -531.14346721438 -6.365E-02 2.965E-04 5.275E+03 2.992E-01
5.668E+00
ETOT100 -531.21716458947 -7.370E-02 1.416E-04 2.992E+03 3.416E-01
5.723E+00
ETOT101 -527.41717318690 3.800E+00 1.309E-02 3.401E+04 1.472E+00
6.323E+00
ETOT102 -522.10397538653 5.313E+00 1.364E-02 1.149E+05 2.457E+00
6.323E+00
ETOT103 -526.09105028189 -3.987E+00 1.185E-01 4.220E+04 2.815E+00
6.152E+00
ETOT104 -529.03983350707 -2.949E+00 1.079E-02 1.412E+04 1.220E+00
5.740E+00
ETOT105 -530.86928252414 -1.829E+00 1.113E-02 5.907E+03 1.216E+00
5.633E+00
ETOT106 -527.58640711157 3.283E+00 1.115E-02 3.085E+04 1.668E+00
6.147E+00
ETOT107 -531.00858747373 -3.422E+00 7.062E-03 4.437E+03 1.670E+00
5.771E+00
ETOT108 -530.55611147431 4.525E-01 8.173E-03 7.169E+03 7.163E-01
5.623E+00
ETOT109 -527.93359059833 2.623E+00 1.726E-02 3.239E+04 2.278E+00
6.191E+00
ETOT110 -529.41244573737 -1.479E+00 6.185E-03 1.525E+04 1.900E+00
6.148E+00
ETOT111 -530.99056324292 -1.578E+00 2.788E-03 6.374E+03 1.228E+00
5.800E+00
ETOT112 -531.16601066104 -1.754E-01 3.215E-04 4.232E+03 2.396E-01
5.750E+00
ETOT113 -530.35741132537 8.086E-01 1.312E-03 9.662E+03 8.263E-01
5.513E+00
ETOT114 -530.20289132459 1.545E-01 2.993E-03 2.088E+04 1.015E+00
5.788E+00
ETOT115 -527.26857036515 2.934E+00 7.125E-03 2.445E+04 2.203E+00
6.192E+00
ETOT116 -529.14067529328 -1.872E+00 5.279E-03 2.070E+04 2.195E+00
5.977E+00
ETOT117 -529.65208718234 -5.114E-01 5.213E-03 1.531E+04 1.383E+00
5.809E+00
ETOT118 -531.00228364299 -1.350E+00 2.901E-03 3.197E+03 6.391E-01
5.605E+00
ETOT119 -529.80031410334 1.202E+00 2.192E-03 1.254E+04 1.702E+00
6.160E+00
ETOT120 -531.33080011876 -1.530E+00 2.056E-03 3.110E+03 1.245E+00
5.704E+00
ETOT121 -531.10187761835 2.289E-01 1.268E-03 4.639E+03 4.653E-01
5.771E+00
ETOT122 -530.09642258457 1.005E+00 2.510E-03 1.210E+04 1.184E+00
5.524E+00
ETOT123 -531.26595732866 -1.170E+00 1.351E-03 2.853E+03 9.294E-01
5.761E+00
ETOT124 -527.49751259304 3.768E+00 3.583E-03 2.307E+04 1.169E+00
5.998E+00
ETOT125 -527.99792725706 -5.004E-01 5.450E-03 3.702E+04 2.187E+00
6.134E+00
ETOT126 -531.10563249441 -3.108E+00 3.427E-03 4.679E+03 1.010E+00
5.578E+00
ETOT127 -529.40309269979 1.703E+00 1.909E-02 1.661E+04 1.324E+00
5.969E+00
ETOT128 -528.89373668077 5.094E-01 6.059E-03 2.597E+04 1.601E+00
5.966E+00
ETOT129 -530.62922783154 -1.735E+00 2.996E-03 4.352E+03 1.451E+00
5.666E+00
ETOT130 -530.67956976725 -5.034E-02 2.084E-03 6.482E+03 6.903E-01
5.621E+00
ETOT131 -530.04871908652 6.309E-01 4.423E-03 1.547E+04 1.196E+00
5.503E+00
ETOT132 -529.71248294282 3.362E-01 3.015E-02 2.610E+04 1.482E+00
6.128E+00
ETOT133 -527.90549521279 1.807E+00 8.582E-03 2.092E+04 1.549E+00
6.157E+00
ETOT134 -530.70486128815 -2.799E+00 3.444E-03 1.111E+04 1.431E+00
5.909E+00
ETOT135 -529.99802682555 7.068E-01 3.392E-03 1.509E+04 1.580E+00
5.616E+00
ETOT136 -531.18664304771 -1.189E+00 3.302E-03 3.432E+03 1.405E+00
5.654E+00
ETOT137 -529.77996329837 1.407E+00 2.320E-03 1.436E+04 1.054E+00
6.170E+00
ETOT138 -529.49133750823 2.886E-01 1.231E-02 1.351E+04 2.282E+00
5.864E+00
ETOT139 -527.82788339308 1.663E+00 1.453E-02 3.351E+04 1.504E+00
6.025E+00
ETOT140 -530.73685033490 -2.909E+00 2.251E-02 4.576E+03 1.151E+00
5.592E+00
ETOT141 -531.48937575675 -7.525E-01 1.646E-02 2.288E+03 6.375E-01
5.659E+00
ETOT142 -528.46406995339 3.025E+00 4.569E-03 1.940E+04 1.425E+00
6.186E+00
ETOT143 -530.35392701527 -1.890E+00 4.162E-03 1.304E+04 1.448E+00
6.004E+00
ETOT144 -529.05989836949 1.294E+00 2.139E-03 2.472E+04 1.524E+00
5.697E+00
ETOT145 -530.02311170011 -9.632E-01 7.264E-03 1.399E+04 1.721E+00
5.691E+00
ETOT146 -528.93576528761 1.087E+00 9.682E-03 2.492E+04 2.123E+00
6.254E+00
ETOT147 -531.46834777212 -2.533E+00 4.174E-03 1.958E+03 1.600E+00
5.582E+00
ETOT148 -530.35798557709 1.110E+00 1.322E-03 1.124E+04 7.550E-01
5.659E+00
ETOT149 -529.93287025466 4.251E-01 8.634E-03 1.215E+04 1.086E+00
5.747E+00
ETOT150 -531.34887034182 -1.416E+00 2.100E-03 3.057E+03 8.975E-01
5.592E+00
ETOT151 -527.83375469716 3.515E+00 6.795E-03 2.244E+04 1.718E+00
6.239E+00
ETOT152 -528.76899624492 -9.352E-01 5.288E-03 2.313E+04 2.172E+00
6.416E+00
ETOT153 -529.87809823384 -1.109E+00 4.167E-03 1.330E+04 1.290E+00
5.591E+00
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--
Andrey Chibisov.
Candidate of Science,
Structural Ceramics Laboratory
Institute of Geology and Nature Management
Far Eastern Branch of Russian Academy of Sciences
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- [abinit-forum] Problem in convergence of calculations, Andrey Chibisov, 04/10/2009
- Re: [abinit-forum] Problem in convergence of calculations, Anglade Pierre-Matthieu, 04/10/2009
- Re: [abinit-forum] Problem in convergence of calculations, Andrey Chibisov, 04/10/2009
- Re: [abinit-forum] Problem in convergence of calculations, Anglade Pierre-Matthieu, 04/10/2009
- Re: [abinit-forum] Problem in convergence of calculations, Andrey Chibisov, 04/10/2009
- Re: [abinit-forum] Problem in convergence of calculations, Anglade Pierre-Matthieu, 04/10/2009
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