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- From: Anglade Pierre-Matthieu <anglade@gmail.com>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] Problem in convergence of calculations
- Date: Fri, 10 Apr 2009 08:19:17 +0200
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Hi,
- In case of very large number of atoms it is not very much
recommended to decrease nnsclo ! I guess that the first positive total
energy you get comes from here. I would remove this keyword from your
input. Or set it to three.
- If you expect difficult convergence of wavefunction you should also
increase "nline". What about nline 20 ?
- I m' wondering why you are using ortalg 4.
- Are you sure that you must make an antiferromagnetic Si02 ? Usually
using spin polarization makes difficult convergence problem since some
local minima exists.
- Since the symetries that makes your cell a multiple of the unit cell
are already broken, you may remove nsym 1 and chkprim 0.
- Are you sure acell x x 20 is enough for your system ? What about
first starting with acell x x 22 ?
- You may use the pulay algorithm with a larger number of iteration to
improve convergence. For instance you could try the following:
iscf 7
npulayit 25
diemix 0.5
diemac 5
Or may be use extrapolar:
iscf 7
diemix 0.5
iprcel 45
diecut 1
Or in case you really can't converge:
iscf 7
diemix 0.5
iprcel 144
diecut 0.8
regards
PMA
2009/4/10 Andrey Chibisov <andreichibisov@yandex.ru>:
> 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
> 5.7939200000E+00 1.0007680000E+01 3.5202474350E+00
> 2.2824884480E+00 3.8626484480E+00 7.8209462111E+00
> 2.2824884480E+00 9.1298484479E+00 7.8209462111E+00
> 7.5496884480E+00 3.8626484480E+00 7.8209462111E+00
> 7.5496884480E+00 9.1298484479E+00 7.8209462111E+00
> 3.1603199999E+00 4.7404800001E+00 9.9712955989E+00
> 3.1603199999E+00 1.0007680000E+01 9.9712955989E+00
> 8.4275200001E+00 4.7404800001E+00 9.9712955989E+00
> 8.4275200001E+00 1.0007680000E+01 9.9712955989E+00
> 4.3118352639E+00 6.2479526399E-01 1.0000533180E+00
> 4.3118352639E+00 5.8919952641E+00 1.0000533180E+00
> 9.5790352641E+00 6.2479526399E-01 1.0000533180E+00
> 9.5790352641E+00 5.8919952641E+00 1.0000533180E+00
> 2.5560668160E+00 4.1362268159E+00 1.0341353741E+01
> 2.5560668160E+00 9.4034268161E+00 1.0341353741E+01
> 9.6359210241E+00 4.1362268159E+00 1.0341353741E+01
> 9.6359210241E+00 9.4034268161E+00 1.0341353741E+01
> xred1 7.0555197516E-02 1.4993177913E-01 1.0736568459E-01
> 7.0555197516E-02 4.1452038454E-01 1.0736568459E-01
> 3.3514380291E-01 1.4993177913E-01 1.0736568459E-01
> 3.3514380291E-01 4.1452038454E-01 1.0736568459E-01
> 1.5875316324E-01 2.3812974486E-01 2.2115727373E-01
> 1.5875316324E-01 5.0271835026E-01 2.2115727373E-01
> 4.2334176864E-01 2.3812974486E-01 2.2115727373E-01
> 4.2334176864E-01 5.0271835026E-01 2.2115727373E-01
> 7.0555197516E-02 1.4993177913E-01 1.9270937644E-01
> 7.0555197516E-02 4.1452038454E-01 1.9270937644E-01
> 3.3514380291E-01 1.4993177913E-01 1.9270937644E-01
> 3.3514380291E-01 4.1452038454E-01 1.9270937644E-01
> 2.4695112897E-01 6.1739105184E-02 7.8917787305E-02
> 2.4695112897E-01 3.2632771059E-01 7.8917787305E-02
> 5.1153973437E-01 6.1739105184E-02 7.8917787305E-02
> 5.1153973437E-01 3.2632771059E-01 7.8917787305E-02
> 7.0555197516E-02 1.4993177913E-01 1.5003753052E-01
> 7.0555197516E-02 4.1452038454E-01 1.5003753052E-01
> 3.3514380291E-01 1.4993177913E-01 1.5003753052E-01
> 3.3514380291E-01 4.1452038454E-01 1.5003753052E-01
> 2.4695112897E-01 6.1739105184E-02 3.6245941379E-02
> 2.4695112897E-01 3.2632771059E-01 3.6245941379E-02
> 5.1153973437E-01 6.1739105184E-02 3.6245941379E-02
> 5.1153973437E-01 3.2632771059E-01 3.6245941379E-02
> 2.6458860540E-02 1.0583544216E-01 9.3141735950E-02
> 2.6458860540E-02 3.7042404756E-01 9.3141735950E-02
> 2.9104746594E-01 1.0583544216E-01 9.3141735950E-02
> 2.9104746594E-01 3.7042404756E-01 9.3141735950E-02
> 1.1465682626E-01 6.1739105184E-02 2.0693332509E-01
> 1.1465682626E-01 3.2632771059E-01 2.0693332509E-01
> 3.7924543166E-01 6.1739105184E-02 2.0693332509E-01
> 3.7924543166E-01 3.2632771059E-01 2.0693332509E-01
> 2.4695112897E-01 1.9403340788E-01 2.0693332509E-01
> 2.4695112897E-01 4.5862201328E-01 2.0693332509E-01
> 5.1153973437E-01 1.9403340788E-01 2.0693332509E-01
> 5.1153973437E-01 4.5862201328E-01 2.0693332509E-01
> 1.5875316324E-01 1.0583544216E-01 9.3141735950E-02
> 1.5875316324E-01 3.7042404756E-01 9.3141735950E-02
> 4.2334176864E-01 1.0583544216E-01 9.3141735950E-02
> 4.2334176864E-01 3.7042404756E-01 9.3141735950E-02
> 2.6458860540E-02 2.3812974486E-01 9.3141735950E-02
> 2.6458860540E-02 5.0271835026E-01 9.3141735950E-02
> 2.9104746594E-01 2.3812974486E-01 9.3141735950E-02
> 2.9104746594E-01 5.0271835026E-01 9.3141735950E-02
> 1.1465682626E-01 1.9403340788E-01 2.0693332509E-01
> 1.1465682626E-01 4.5862201328E-01 2.0693332509E-01
> 3.7924543166E-01 1.9403340788E-01 2.0693332509E-01
> 3.7924543166E-01 4.5862201328E-01 2.0693332509E-01
> 1.5875316324E-01 2.3812974486E-01 2.6382911966E-01
> 1.5875316324E-01 5.0271835026E-01 2.6382911966E-01
> 4.2334176864E-01 2.3812974486E-01 2.6382911966E-01
> 4.2334176864E-01 5.0271835026E-01 2.6382911966E-01
> 2.1659752415E-01 3.1385500372E-02 2.6460271274E-02
> 2.1659752415E-01 2.9597410578E-01 2.6460271274E-02
> 4.8118612956E-01 3.1385500372E-02 2.6460271274E-02
> 4.8118612956E-01 2.9597410578E-01 2.6460271274E-02
> 1.2839955843E-01 2.0777614005E-01 2.7362043643E-01
> 1.2839955843E-01 4.7236474545E-01 2.7362043643E-01
> 4.8404368649E-01 2.0777614005E-01 2.7362043643E-01
> 4.8404368649E-01 4.7236474545E-01 2.7362043643E-01
> xred2 7.0555197516E-02 1.4993177913E-01 9.7605167809E-02
> 7.0555197516E-02 4.1452038454E-01 9.7605167809E-02
> 3.3514380291E-01 1.4993177913E-01 9.7605167809E-02
> 3.3514380291E-01 4.1452038454E-01 9.7605167809E-02
> 1.5875316324E-01 2.3812974486E-01 2.0105206703E-01
> 1.5875316324E-01 5.0271835026E-01 2.0105206703E-01
> 4.2334176864E-01 2.3812974486E-01 2.0105206703E-01
> 4.2334176864E-01 5.0271835026E-01 2.0105206703E-01
> 7.0555197516E-02 1.4993177913E-01 1.7519034222E-01
> 7.0555197516E-02 4.1452038454E-01 1.7519034222E-01
> 3.3514380291E-01 1.4993177913E-01 1.7519034222E-01
> 3.3514380291E-01 4.1452038454E-01 1.7519034222E-01
> 2.4695112897E-01 6.1739105184E-02 7.1743443005E-02
> 2.4695112897E-01 3.2632771059E-01 7.1743443005E-02
> 5.1153973437E-01 6.1739105184E-02 7.1743443005E-02
> 5.1153973437E-01 3.2632771059E-01 7.1743443005E-02
> 7.0555197516E-02 1.4993177913E-01 1.3639775502E-01
> 7.0555197516E-02 4.1452038454E-01 1.3639775502E-01
> 3.3514380291E-01 1.4993177913E-01 1.3639775502E-01
> 3.3514380291E-01 4.1452038454E-01 1.3639775502E-01
> 2.4695112897E-01 6.1739105184E-02 3.2950855800E-02
> 2.4695112897E-01 3.2632771059E-01 3.2950855800E-02
> 5.1153973437E-01 6.1739105184E-02 3.2950855800E-02
> 5.1153973437E-01 3.2632771059E-01 3.2950855800E-02
> 2.6458860540E-02 1.0583544216E-01 8.4674305409E-02
> 2.6458860540E-02 3.7042404756E-01 8.4674305409E-02
> 2.9104746594E-01 1.0583544216E-01 8.4674305409E-02
> 2.9104746594E-01 3.7042404756E-01 8.4674305409E-02
> 1.1465682626E-01 6.1739105184E-02 1.8812120463E-01
> 1.1465682626E-01 3.2632771059E-01 1.8812120463E-01
> 3.7924543166E-01 6.1739105184E-02 1.8812120463E-01
> 3.7924543166E-01 3.2632771059E-01 1.8812120463E-01
> 2.4695112897E-01 1.9403340788E-01 1.8812120463E-01
> 2.4695112897E-01 4.5862201328E-01 1.8812120463E-01
> 5.1153973437E-01 1.9403340788E-01 1.8812120463E-01
> 5.1153973437E-01 4.5862201328E-01 1.8812120463E-01
> 1.5875316324E-01 1.0583544216E-01 8.4674305409E-02
> 1.5875316324E-01 3.7042404756E-01 8.4674305409E-02
> 4.2334176864E-01 1.0583544216E-01 8.4674305409E-02
> 4.2334176864E-01 3.7042404756E-01 8.4674305409E-02
> 2.6458860540E-02 2.3812974486E-01 8.4674305409E-02
> 2.6458860540E-02 5.0271835026E-01 8.4674305409E-02
> 2.9104746594E-01 2.3812974486E-01 8.4674305409E-02
> 2.9104746594E-01 5.0271835026E-01 8.4674305409E-02
> 1.1465682626E-01 1.9403340788E-01 1.8812120463E-01
> 1.1465682626E-01 4.5862201328E-01 1.8812120463E-01
> 3.7924543166E-01 1.9403340788E-01 1.8812120463E-01
> 3.7924543166E-01 4.5862201328E-01 1.8812120463E-01
> 1.5875316324E-01 2.3812974486E-01 2.3984465423E-01
> 1.5875316324E-01 5.0271835026E-01 2.3984465423E-01
> 4.2334176864E-01 2.3812974486E-01 2.3984465423E-01
> 4.2334176864E-01 5.0271835026E-01 2.3984465423E-01
> 2.1659752415E-01 3.1385500372E-02 2.4054792067E-02
> 2.1659752415E-01 2.9597410578E-01 2.4054792067E-02
> 4.8118612956E-01 3.1385500372E-02 2.4054792067E-02
> 4.8118612956E-01 2.9597410578E-01 2.4054792067E-02
> 1.2839955843E-01 2.0777614005E-01 2.4874585130E-01
> 1.2839955843E-01 4.7236474545E-01 2.4874585130E-01
> 4.8404368649E-01 2.0777614005E-01 2.4874585130E-01
> 4.8404368649E-01 4.7236474545E-01 2.4874585130E-01
> xred3 7.0555197516E-02 1.4993177913E-01 8.9471403825E-02
> 7.0555197516E-02 4.1452038454E-01 8.9471403825E-02
> 3.3514380291E-01 1.4993177913E-01 8.9471403825E-02
> 3.3514380291E-01 4.1452038454E-01 8.9471403825E-02
> 1.5875316324E-01 2.3812974486E-01 1.8429772811E-01
> 1.5875316324E-01 5.0271835026E-01 1.8429772811E-01
> 4.2334176864E-01 2.3812974486E-01 1.8429772811E-01
> 4.2334176864E-01 5.0271835026E-01 1.8429772811E-01
> 7.0555197516E-02 1.4993177913E-01 1.6059114704E-01
> 7.0555197516E-02 4.1452038454E-01 1.6059114704E-01
> 3.3514380291E-01 1.4993177913E-01 1.6059114704E-01
> 3.3514380291E-01 4.1452038454E-01 1.6059114704E-01
> 2.4695112897E-01 6.1739105184E-02 6.5764822754E-02
> 2.4695112897E-01 3.2632771059E-01 6.5764822754E-02
> 5.1153973437E-01 6.1739105184E-02 6.5764822754E-02
> 5.1153973437E-01 3.2632771059E-01 6.5764822754E-02
> 7.0555197516E-02 1.4993177913E-01 1.2503127543E-01
> 7.0555197516E-02 4.1452038454E-01 1.2503127543E-01
> 3.3514380291E-01 1.4993177913E-01 1.2503127543E-01
> 3.3514380291E-01 4.1452038454E-01 1.2503127543E-01
> 2.4695112897E-01 6.1739105184E-02 3.0204951150E-02
> 2.4695112897E-01 3.2632771059E-01 3.0204951150E-02
> 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
> 2.6458860540E-02 3.7042404756E-01 7.7618113292E-02
> 2.9104746594E-01 1.0583544216E-01 7.7618113292E-02
> 2.9104746594E-01 3.7042404756E-01 7.7618113292E-02
> 1.1465682626E-01 6.1739105184E-02 1.7244443758E-01
> 1.1465682626E-01 3.2632771059E-01 1.7244443758E-01
> 3.7924543166E-01 6.1739105184E-02 1.7244443758E-01
> 3.7924543166E-01 3.2632771059E-01 1.7244443758E-01
> 2.4695112897E-01 1.9403340788E-01 1.7244443758E-01
> 2.4695112897E-01 4.5862201328E-01 1.7244443758E-01
> 5.1153973437E-01 1.9403340788E-01 1.7244443758E-01
> 5.1153973437E-01 4.5862201328E-01 1.7244443758E-01
> 1.5875316324E-01 1.0583544216E-01 7.7618113292E-02
> 1.5875316324E-01 3.7042404756E-01 7.7618113292E-02
> 4.2334176864E-01 1.0583544216E-01 7.7618113292E-02
> 4.2334176864E-01 3.7042404756E-01 7.7618113292E-02
> 2.6458860540E-02 2.3812974486E-01 7.7618113292E-02
> 2.6458860540E-02 5.0271835026E-01 7.7618113292E-02
> 2.9104746594E-01 2.3812974486E-01 7.7618113292E-02
> 2.9104746594E-01 5.0271835026E-01 7.7618113292E-02
> 1.1465682626E-01 1.9403340788E-01 1.7244443758E-01
> 1.1465682626E-01 4.5862201328E-01 1.7244443758E-01
> 3.7924543166E-01 1.9403340788E-01 1.7244443758E-01
> 3.7924543166E-01 4.5862201328E-01 1.7244443758E-01
> 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
> 4.2334176864E-01 5.0271835026E-01 2.1985759971E-01
> 2.1659752415E-01 3.1385500372E-02 2.2050226061E-02
> 2.1659752415E-01 2.9597410578E-01 2.2050226061E-02
> 4.8118612956E-01 3.1385500372E-02 2.2050226061E-02
> 4.8118612956E-01 2.9597410578E-01 2.2050226061E-02
> 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
> 3.3514380291E-01 4.1452038454E-01 8.2588988146E-02
> 1.5875316324E-01 2.3812974486E-01 1.7012097979E-01
> 1.5875316324E-01 5.0271835026E-01 1.7012097979E-01
> 4.2334176864E-01 2.3812974486E-01 1.7012097979E-01
> 4.2334176864E-01 5.0271835026E-01 1.7012097979E-01
> 7.0555197516E-02 1.4993177913E-01 1.4823798188E-01
> 7.0555197516E-02 4.1452038454E-01 1.4823798188E-01
> 3.3514380291E-01 1.4993177913E-01 1.4823798188E-01
> 3.3514380291E-01 4.1452038454E-01 1.4823798188E-01
> 2.4695112897E-01 6.1739105184E-02 6.0705990235E-02
> 2.4695112897E-01 3.2632771059E-01 6.0705990235E-02
> 5.1153973437E-01 6.1739105184E-02 6.0705990235E-02
> 5.1153973437E-01 3.2632771059E-01 6.0705990235E-02
> 7.0555197516E-02 1.4993177913E-01 1.1541348502E-01
> 7.0555197516E-02 4.1452038454E-01 1.1541348502E-01
> 3.3514380291E-01 1.4993177913E-01 1.1541348502E-01
> 3.3514380291E-01 4.1452038454E-01 1.1541348502E-01
> 2.4695112897E-01 6.1739105184E-02 2.7881493369E-02
> 2.4695112897E-01 3.2632771059E-01 2.7881493369E-02
> 5.1153973437E-01 6.1739105184E-02 2.7881493369E-02
> 5.1153973437E-01 3.2632771059E-01 2.7881493369E-02
> 2.6458860540E-02 1.0583544216E-01 7.1647489192E-02
> 2.6458860540E-02 3.7042404756E-01 7.1647489192E-02
> 2.9104746594E-01 1.0583544216E-01 7.1647489192E-02
> 2.9104746594E-01 3.7042404756E-01 7.1647489192E-02
> 1.1465682626E-01 6.1739105184E-02 1.5917948084E-01
> 1.1465682626E-01 3.2632771059E-01 1.5917948084E-01
> 3.7924543166E-01 6.1739105184E-02 1.5917948084E-01
> 3.7924543166E-01 3.2632771059E-01 1.5917948084E-01
> 2.4695112897E-01 1.9403340788E-01 1.5917948084E-01
> 2.4695112897E-01 4.5862201328E-01 1.5917948084E-01
> 5.1153973437E-01 1.9403340788E-01 1.5917948084E-01
> 5.1153973437E-01 4.5862201328E-01 1.5917948084E-01
> 1.5875316324E-01 1.0583544216E-01 7.1647489192E-02
> 1.5875316324E-01 3.7042404756E-01 7.1647489192E-02
> 4.2334176864E-01 1.0583544216E-01 7.1647489192E-02
> 4.2334176864E-01 3.7042404756E-01 7.1647489192E-02
> 2.6458860540E-02 2.3812974486E-01 7.1647489192E-02
> 2.6458860540E-02 5.0271835026E-01 7.1647489192E-02
> 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
> 1.1465682626E-01 4.5862201328E-01 1.5917948084E-01
> 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
> ETOT154 -530.66389762887 -7.858E-01 5.748E-03 9.137E+03 1.324E+00
> 5.765E+00
> ETOT155 -529.41892533597 1.245E+00 3.681E-03 1.835E+04 1.653E+00
> 6.108E+00
> ETOT156 -530.71189454971 -1.293E+00 3.315E-03 1.167E+04 1.401E+00
> 5.710E+00
> ETOT157 -528.72176727372 1.990E+00 6.483E-03 3.219E+04 1.154E+00
> 6.002E+00
> ETOT158 -529.92624968550 -1.204E+00 5.634E-03 1.248E+04 1.394E+00
> 5.757E+00
> ETOT159 -530.22680170530 -3.006E-01 2.888E-03 8.874E+03 5.931E-01
> 5.673E+00
> ETOT160 -527.43207298108 2.795E+00 1.271E-02 2.709E+04 2.363E+00
> 6.315E+00
> ETOT161 -528.82922570132 -1.397E+00 6.833E-03 2.169E+04 2.301E+00
> 6.434E+00
> ETOT162 -528.47145152521 3.578E-01 5.765E-03 2.583E+04 1.634E+00
> 5.542E+00
> ETOT163 -529.89235926548 -1.421E+00 6.495E-03 1.672E+04 1.694E+00
> 5.817E+00
> ETOT164 -529.05767313071 8.347E-01 6.107E-03 2.339E+04 2.154E+00
> 6.174E+00
> ETOT165 -526.34743666671 2.710E+00 1.476E-02 7.243E+04 1.964E+00
> 6.400E+00
> ETOT166 -528.67745076039 -2.330E+00 8.567E-03 3.449E+04 1.925E+00
> 6.186E+00
> ETOT167 -530.28626314235 -1.609E+00 5.588E-03 8.219E+03 1.539E+00
> 5.628E+00
> ETOT168 -530.27625903388 1.000E-02 2.900E-03 8.494E+03 9.043E-01
> 5.625E+00
> ETOT169 -527.61041715001 2.666E+00 7.961E-03 2.578E+04 2.264E+00
> 6.292E+00
> ETOT170 -526.40053958023 1.210E+00 3.646E-02 4.101E+04 2.945E+00
> 6.557E+00
> ETOT171 -528.81565165490 -2.415E+00 1.388E-02 2.117E+04 1.758E+00
> 5.577E+00
> ETOT172 -529.70557121594 -8.899E-01 6.291E-03 1.682E+04 1.843E+00
> 5.842E+00
> ETOT173 -528.03009649448 1.675E+00 1.332E-02 4.438E+04 2.593E+00
> 6.469E+00
> ETOT174 -526.33786153592 1.692E+00 1.172E-02 7.124E+04 1.713E+00
> 6.580E+00
> ETOT175 -529.45589816618 -3.118E+00 5.311E-03 1.886E+04 1.589E+00
> 6.272E+00
> ETOT176 -529.89688529964 -4.410E-01 6.730E-03 1.144E+04 2.259E+00
> 5.724E+00
> ETOT177 -529.75487205350 1.420E-01 1.082E-02 1.184E+04 1.299E+00
> 5.758E+00
> ETOT178 -526.74991458925 3.005E+00 1.815E-02 4.048E+04 2.707E+00
> 6.335E+00
> ETOT179 -527.31131992881 -5.614E-01 1.738E-02 3.117E+04 2.871E+00
> 6.483E+00
> ETOT180 -527.98773241887 -6.764E-01 7.952E-03 2.799E+04 1.917E+00
> 5.568E+00
> ETOT181 -529.49241834403 -1.505E+00 9.800E-03 1.744E+04 1.930E+00
> 5.792E+00
> ETOT182 -528.56438695899 9.280E-01 1.226E-02 3.315E+04 2.501E+00
> 6.367E+00
> ETOT183 -529.29916801550 -7.348E-01 4.932E-03 3.748E+04 1.342E+00
> 5.949E+00
> ETOT184 -524.53761437881 4.762E+00 3.078E-02 8.298E+04 2.214E+00
> 7.147E+00
> ETOT185 -528.54941551696 -4.012E+00 2.721E-02 2.144E+04 2.657E+00
> 5.786E+00
> ETOT186 -529.72969285576 -1.180E+00 1.699E-02 1.169E+04 1.414E+00
> 5.782E+00
> ETOT187 -527.49674885662 2.233E+00 1.801E-02 3.675E+04 2.538E+00
> 6.243E+00
> ETOT188 -526.64934157465 8.474E-01 2.698E-02 3.638E+04 2.895E+00
> 6.607E+00
> ETOT189 -527.77226390769 -1.123E+00 9.755E-03 2.934E+04 2.065E+00
> 5.598E+00
> ETOT190 -527.71374814642 5.852E-02 1.478E-02 3.229E+04 2.445E+00
> 5.791E+00
> ETOT191 -528.85465305958 -1.141E+00 9.581E-03 2.846E+04 2.954E+00
> 6.300E+00
> ETOT192 -524.30604814185 4.549E+00 1.545E-02 1.326E+05 2.119E+00
> 6.340E+00
> ETOT193 -527.35020784671 -3.044E+00 1.022E-02 5.150E+04 2.226E+00
> 6.830E+00
> ETOT194 -528.47241307653 -1.122E+00 1.629E-02 2.202E+04 1.793E+00
> 5.693E+00
> ETOT195 -529.46553426177 -9.931E-01 2.334E-02 1.367E+04 1.500E+00
> 5.809E+00
> ETOT196 -527.31025232421 2.155E+00 4.497E-02 4.121E+04 2.743E+00
> 6.269E+00
> ETOT197 -526.57989530971 7.304E-01 2.757E-02 3.720E+04 2.892E+00
> 6.617E+00
> ETOT198 -526.94739401769 -3.675E-01 1.227E-02 3.718E+04 2.308E+00
> 5.600E+00
> ETOT199 -527.75141352463 -8.040E-01 1.671E-02 3.001E+04 2.549E+00
> 5.745E+00
> ETOT200 -527.19790087417 5.535E-01 1.409E-02 5.476E+04 3.266E+00
> 6.628E+00
> ETOT201 -525.92394190631 1.274E+00 1.688E-02 1.037E+05 1.757E+00
> 6.138E+00
> ETOT202 -527.04903142661 -1.125E+00 1.245E-02 5.461E+04 1.867E+00
> 6.892E+00
> ETOT203 -528.46562466850 -1.417E+00 1.988E-02 2.188E+04 1.786E+00
> 5.721E+00
> ETOT204 -529.38731623888 -9.217E-01 2.488E-02 1.503E+04 1.447E+00
> 5.770E+00
> ETOT205 -526.84708345361 2.540E+00 2.052E-02 4.546E+04 2.908E+00
> 6.233E+00
> ETOT206 -526.41277799427 4.343E-01 3.144E-02 3.834E+04 3.052E+00
> 6.618E+00
> ETOT207 -525.69990462043 7.129E-01 1.215E-02 5.145E+04 2.517E+00
> 5.681E+00
> ETOT208 -527.65012977815 -1.950E+00 1.814E-02 2.952E+04 2.782E+00
> 5.707E+00
> ETOT209 -526.34562010320 1.305E+00 1.130E-02 7.015E+04 3.444E+00
> 6.777E+00
> ETOT210 -524.15233484945 2.193E+00 9.888E-03 1.294E+05 1.890E+00
> 6.366E+00
> ETOT211 -527.57876296103 -3.426E+00 1.279E-02 4.944E+04 2.082E+00
> 6.828E+00
> ETOT212 -528.01930437684 -4.405E-01 2.580E-02 2.571E+04 1.511E+00
> 5.767E+00
> ETOT213 -529.30837709139 -1.289E+00 2.769E-02 1.590E+04 1.442E+00
> 5.848E+00
> ETOT214 -526.83433902060 2.474E+00 2.541E-02 4.632E+04 2.965E+00
> 6.200E+00
> ETOT215 -526.16931985497 6.650E-01 3.316E-02 4.051E+04 3.136E+00
> 6.618E+00
> ETOT216 -525.17220221361 9.971E-01 1.357E-02 6.041E+04 2.577E+00
> 5.787E+00
> ETOT217 -527.44501235725 -2.273E+00 1.872E-02 3.048E+04 2.869E+00
> 5.668E+00
> ETOT218 -526.18515112471 1.260E+00 1.365E-02 7.345E+04 3.560E+00
> 6.781E+00
> ETOT219 -523.86398678465 2.321E+00 1.082E-02 1.336E+05 1.934E+00
> 6.449E+00
> ETOT220 -527.30679250539 -3.443E+00 1.285E-02 5.544E+04 2.048E+00
> 6.845E+00
> ETOT221 -527.05028174100 2.565E-01 2.587E-02 3.391E+04 1.538E+00
> 5.824E+00
> ETOT222 -529.30362075549 -2.253E+00 1.947E-02 1.563E+04 1.568E+00
> 5.864E+00
> ETOT223 -526.92609724545 2.378E+00 4.266E-02 4.580E+04 3.005E+00
> 6.283E+00
> ETOT224 -526.14233308999 7.838E-01 3.348E-02 4.101E+04 3.125E+00
> 6.617E+00
> ETOT225 -525.05929964667 1.083E+00 1.349E-02 6.200E+04 2.577E+00
> 5.803E+00
> ETOT226 -527.14645860046 -2.087E+00 1.992E-02 3.252E+04 2.891E+00
> 5.616E+00
> ETOT227 -525.78077328792 1.366E+00 1.751E-02 8.092E+04 3.740E+00
> 6.824E+00
> ETOT228 -523.90021814223 1.881E+00 1.920E-02 1.326E+05 1.950E+00
> 6.471E+00
> ETOT229 -526.91837136252 -3.018E+00 1.316E-02 6.054E+04 2.050E+00
> 6.818E+00
> ETOT230 -526.60451690851 3.139E-01 2.518E-02 3.796E+04 1.590E+00
> 5.861E+00
> ETOT231 -529.32413741131 -2.720E+00 2.720E-02 1.503E+04 1.586E+00
> 5.891E+00
> ETOT232 -526.97834676772 2.346E+00 5.941E-02 4.556E+04 2.956E+00
> 6.290E+00
> ETOT233 -525.85108614090 1.127E+00 3.417E-02 4.482E+04 3.182E+00
> 6.582E+00
> ETOT234 -524.99661944744 8.545E-01 1.447E-02 6.179E+04 2.617E+00
> 5.782E+00
> ETOT235 -526.83767558145 -1.841E+00 1.895E-02 3.266E+04 2.899E+00
> 5.563E+00
> ETOT236 -525.59465604035 1.243E+00 1.974E-02 8.708E+04 3.741E+00
> 6.885E+00
> ETOT237 -524.29550886594 1.299E+00 1.829E-02 1.224E+05 2.006E+00
> 6.447E+00
> ETOT238 -525.02332304186 -7.278E-01 1.290E-02 8.077E+04 2.124E+00
> 6.935E+00
> ETOT239 -526.71058854746 -1.687E+00 2.121E-02 3.665E+04 1.778E+00
> 5.931E+00
> ETOT240 -529.23341002170 -2.523E+00 3.215E-02 1.577E+04 1.543E+00
> 5.948E+00
> ETOT241 -527.11494884426 2.118E+00 4.680E-02 4.385E+04 2.957E+00
> 6.227E+00
> ETOT242 -525.89754521057 1.217E+00 3.235E-02 4.512E+04 3.174E+00
> 6.572E+00
> ETOT243 -524.65966589279 1.238E+00 1.236E-02 6.510E+04 2.721E+00
> 5.777E+00
> ETOT244 -526.15565592344 -1.496E+00 2.215E-02 3.613E+04 2.947E+00
> 5.543E+00
> ETOT245 -525.36366297946 7.920E-01 1.657E-02 9.150E+04 3.642E+00
> 6.962E+00
> ETOT246 -523.93468570011 1.429E+00 1.804E-02 1.265E+05 2.060E+00
> 6.487E+00
> ETOT247 -523.84391253761 9.077E-02 1.446E-02 9.079E+04 2.307E+00
> 6.980E+00
> ETOT248 -526.88058846843 -3.037E+00 1.990E-02 3.499E+04 1.904E+00
> 5.929E+00
> ETOT249 -529.17525080682 -2.295E+00 3.411E-02 1.631E+04 1.498E+00
> 5.977E+00
> ETOT250 -526.94247269674 2.233E+00 3.740E-02 4.385E+04 3.091E+00
> 6.200E+00
> ETOT251 -525.78719481673 1.155E+00 2.906E-02 4.591E+04 3.214E+00
> 6.614E+00
> ETOT252 -524.44256776697 1.345E+00 1.189E-02 6.730E+04 2.778E+00
> 5.797E+00
> ETOT253 -526.07392428630 -1.631E+00 2.102E-02 3.661E+04 2.974E+00
> 5.553E+00
> ETOT254 -525.98749734736 8.643E-02 1.905E-02 7.659E+04 3.427E+00
> 6.946E+00
> ETOT255 -523.87509269618 2.112E+00 1.459E-02 1.269E+05 2.091E+00
> 6.487E+00
> ETOT256 -523.59918090143 2.759E-01 1.420E-02 9.253E+04 2.349E+00
> 6.988E+00
> ETOT257 -526.54184416334 -2.943E+00 2.318E-02 3.879E+04 2.033E+00
> 5.932E+00
> ETOT258 -529.22160187418 -2.680E+00 1.958E-02 1.590E+04 1.584E+00
> 5.976E+00
> ETOT259 -527.07346072581 2.148E+00 5.788E-02 4.371E+04 2.984E+00
> 6.139E+00
> ETOT260 -525.74485785748 1.329E+00 2.555E-02 4.694E+04 3.203E+00
> 6.609E+00
> ETOT261 -524.61796893381 1.127E+00 1.172E-02 6.493E+04 2.748E+00
> 5.798E+00
> ETOT262 -525.85199085936 -1.234E+00 2.093E-02 3.866E+04 2.927E+00
> 5.559E+00
> ETOT263 -525.59932850539 2.527E-01 2.042E-02 8.314E+04 3.488E+00
> 6.978E+00
> ETOT264 -523.97135022303 1.628E+00 1.533E-02 1.260E+05 2.094E+00
> 6.480E+00
> ETOT265 -522.62482049664 1.347E+00 1.655E-02 1.039E+05 2.522E+00
> 7.094E+00
> ETOT266 -526.79838097730 -4.174E+00 2.195E-02 3.635E+04 2.005E+00
> 5.916E+00
> ETOT267 -529.18476542358 -2.386E+00 1.272E-02 1.628E+04 1.557E+00
> 5.987E+00
> ETOT268 -527.04536030504 2.139E+00 3.592E-02 4.225E+04 3.090E+00
> 6.122E+00
> ETOT269 -525.81835092516 1.227E+00 3.349E-02 4.591E+04 3.178E+00
> 6.625E+00
> ETOT270 -524.34250553537 1.476E+00 1.346E-02 6.760E+04 2.803E+00
> 5.823E+00
> ETOT271 -525.96498907903 -1.622E+00 2.160E-02 3.810E+04 2.966E+00
> 5.584E+00
> ETOT272 -526.21045464763 -2.455E-01 1.548E-02 7.178E+04 3.351E+00
> 6.940E+00
> ETOT273 -524.14905176544 2.061E+00 1.322E-02 1.226E+05 2.042E+00
> 6.446E+00
> ETOT274 -522.92987418948 1.219E+00 1.421E-02 9.985E+04 2.461E+00
> 7.069E+00
> ETOT275 -526.52856240794 -3.599E+00 2.467E-02 3.922E+04 2.053E+00
> 5.921E+00
> ETOT276 -529.20988096486 -2.681E+00 1.986E-02 1.596E+04 1.611E+00
> 5.970E+00
> ETOT277 -527.08544732140 2.124E+00 5.889E-02 4.404E+04 3.008E+00
> 6.074E+00
> ETOT278 -525.75554480919 1.330E+00 3.140E-02 4.748E+04 3.183E+00
> 6.616E+00
> ETOT279 -524.49021801851 1.265E+00 1.191E-02 6.582E+04 2.797E+00
> 5.825E+00
> ETOT280 -525.87760116703 -1.387E+00 1.943E-02 3.905E+04 2.939E+00
> 5.588E+00
> ETOT281 -525.82998562372 4.762E-02 1.687E-02 7.857E+04 3.433E+00
> 6.978E+00
> ETOT282 -523.98501421845 1.845E+00 1.570E-02 1.262E+05 2.085E+00
> 6.472E+00
> ETOT283 -522.57854291573 1.406E+00 1.653E-02 1.047E+05 2.532E+00
> 7.108E+00
> ETOT284 -526.76675616299 -4.188E+00 2.272E-02 3.694E+04 2.007E+00
> 5.911E+00
> ETOT285 -529.18068092652 -2.414E+00 1.567E-02 1.640E+04 1.581E+00
> 5.979E+00
> ETOT286 -527.04690201570 2.134E+00 3.841E-02 4.235E+04 3.114E+00
> 6.084E+00
> ETOT287 -525.92427910357 1.123E+00 3.212E-02 4.494E+04 3.141E+00
> 6.625E+00
> ETOT288 -524.26748661524 1.657E+00 1.389E-02 6.844E+04 2.838E+00
> 5.838E+00
> ETOT289 -525.92729934145 -1.660E+00 2.194E-02 3.910E+04 2.976E+00
> 5.608E+00
> ETOT290 -526.26815432287 -3.409E-01 1.698E-02 7.050E+04 3.346E+00
> 6.938E+00
> ETOT291 -524.23269009487 2.035E+00 1.320E-02 1.213E+05 2.028E+00
> 6.431E+00
> ETOT292 -522.91137171662 1.321E+00 1.468E-02 1.001E+05 2.457E+00
> 7.076E+00
> ETOT293 -526.51122002848 -3.600E+00 2.181E-02 3.947E+04 2.045E+00
> 5.913E+00
> ETOT294 -529.21533070233 -2.704E+00 2.616E-02 1.598E+04 1.622E+00
> 5.957E+00
> ETOT295 -527.27464468073 1.941E+00 5.996E-02 3.981E+04 2.835E+00
> 6.025E+00
> ETOT296 -525.67556368105 1.599E+00 3.469E-02 4.800E+04 3.192E+00
> 6.597E+00
> ETOT297 -524.71110302329 9.645E-01 1.549E-02 6.390E+04 2.781E+00
> 5.865E+00
> ETOT298 -525.92086731759 -1.210E+00 1.910E-02 3.815E+04 2.897E+00
> 5.590E+00
> ETOT299 -525.71785016833 2.030E-01 1.666E-02 8.115E+04 3.435E+00
> 6.987E+00
> ETOT300 -523.68780517075 2.030E+00 1.597E-02 1.312E+05 2.209E+00
> 6.498E+00
> ETOT301 -522.57953793036 1.108E+00 1.708E-02 1.050E+05 2.535E+00
> 7.118E+00
> ETOT302 -526.84371745588 -4.264E+00 2.108E-02 3.656E+04 1.993E+00
> 5.895E+00
> ETOT303 -529.18855827240 -2.345E+00 2.516E-02 1.654E+04 1.576E+00
> 5.980E+00
> ETOT304 -527.03681961887 2.152E+00 2.161E-02 4.155E+04 3.066E+00
> 6.095E+00
> ETOT305 -526.00791919760 1.029E+00 2.866E-02 4.423E+04 3.140E+00
> 6.621E+00
> ETOT306 -524.36837691951 1.640E+00 1.355E-02 6.722E+04 2.812E+00
> 5.849E+00
> ETOT307 -525.95867308104 -1.590E+00 2.031E-02 3.824E+04 2.941E+00
> 5.609E+00
> ETOT308 -526.33047675677 -3.718E-01 1.824E-02 6.936E+04 3.347E+00
> 6.929E+00
> ETOT309 -524.42137795357 1.909E+00 1.105E-02 1.182E+05 2.006E+00
> 6.387E+00
> ETOT310 -522.95999424115 1.461E+00 1.464E-02 9.958E+04 2.442E+00
> 7.084E+00
> ETOT311 -526.26518801617 -3.305E+00 2.094E-02 4.241E+04 2.075E+00
> 5.887E+00
> ETOT312 -529.21768482125 -2.952E+00 3.380E-02 1.585E+04 1.658E+00
> 5.952E+00
> ETOT313 -527.21598478425 2.002E+00 5.679E-02 3.691E+04 2.635E+00
> 6.014E+00
> ETOT314 -525.78872412486 1.427E+00 5.217E-02 4.900E+04 3.237E+00
> 6.619E+00
> ETOT315 -525.15214799561 6.366E-01 1.812E-02 5.898E+04 2.729E+00
> 5.869E+00
> ETOT316 -525.88983262089 -7.377E-01 1.639E-02 3.778E+04 2.801E+00
> 5.625E+00
> ETOT317 -526.14759233285 -2.578E-01 1.898E-02 7.296E+04 3.381E+00
> 6.956E+00
> ETOT318 -523.55937896717 2.588E+00 1.398E-02 1.353E+05 2.299E+00
> 6.497E+00
> ETOT319 -522.51203378716 1.047E+00 1.759E-02 1.064E+05 2.563E+00
> 7.140E+00
> ETOT320 -526.83966374974 -4.328E+00 1.513E-02 3.743E+04 2.016E+00
> 5.858E+00
> ETOT321 -529.23302754162 -2.393E+00 8.662E-03 1.632E+04 1.571E+00
> 5.989E+00
> ETOT322 -526.85839762879 2.375E+00 1.911E-02 4.265E+04 3.064E+00
> 6.192E+00
> ETOT323 -526.31810747937 5.403E-01 2.300E-02 4.105E+04 3.080E+00
> 6.614E+00
> ETOT324 -524.38426368799 1.934E+00 1.571E-02 6.780E+04 2.840E+00
> 5.862E+00
> ETOT325 -526.19148690598 -1.807E+00 2.074E-02 3.464E+04 2.953E+00
> 5.606E+00
> ETOT326 -526.35282166836 -1.613E-01 1.497E-02 6.749E+04 3.316E+00
> 6.930E+00
> ETOT327 -524.63028887212 1.723E+00 9.955E-03 1.153E+05 1.980E+00
> 6.346E+00
> ETOT328 -522.93227756237 1.698E+00 1.529E-02 9.987E+04 2.428E+00
> 7.106E+00
> ETOT329 -525.66169164825 -2.729E+00 2.367E-02 4.843E+04 2.096E+00
> 5.853E+00
> ETOT330 -529.21802236664 -3.556E+00 4.495E-02 1.589E+04 1.700E+00
> 5.940E+00
> ETOT331 -527.13407688606 2.084E+00 4.905E-02 3.530E+04 2.447E+00
> 6.037E+00
> ETOT332 -525.69239345035 1.442E+00 8.303E-02 5.147E+04 3.251E+00
> 6.609E+00
> ETOT333 -525.60005321552 9.234E-02 1.867E-02 5.632E+04 2.643E+00
> 5.905E+00
> ETOT334 -525.99031002731 -3.903E-01 1.687E-02 3.549E+04 2.701E+00
> 5.612E+00
> ETOT335 -526.07429940831 -8.399E-02 1.930E-02 7.388E+04 3.391E+00
> 6.964E+00
> ETOT336 -523.12176098562 2.953E+00 1.305E-02 1.440E+05 2.461E+00
> 6.534E+00
> ETOT337 -522.37196364215 7.498E-01 2.018E-02 1.105E+05 2.630E+00
> 7.202E+00
> ETOT338 -526.31977855160 -3.948E+00 1.392E-02 4.330E+04 2.037E+00
> 5.808E+00
> ETOT339 -529.26028520480 -2.941E+00 1.376E-02 1.621E+04 1.598E+00
> 6.003E+00
> ETOT340 -526.71255856204 2.548E+00 2.610E-02 4.432E+04 3.023E+00
> 6.245E+00
> ETOT341 -526.57582761187 1.367E-01 1.927E-02 3.875E+04 3.060E+00
> 6.576E+00
> ETOT342 -524.57044777303 2.005E+00 1.341E-02 6.633E+04 2.776E+00
> 5.853E+00
> ETOT343 -526.20140124436 -1.631E+00 1.968E-02 3.312E+04 2.923E+00
> 5.552E+00
> ETOT344 -526.37443464004 -1.730E-01 1.036E-02 6.533E+04 3.307E+00
> 6.918E+00
> ETOT345 -524.69319722879 1.681E+00 9.275E-03 1.152E+05 1.978E+00
> 6.317E+00
> ETOT346 -522.71438751237 1.979E+00 1.706E-02 1.044E+05 2.479E+00
> 7.164E+00
> ETOT347 -525.27479312565 -2.560E+00 2.027E-02 5.113E+04 2.021E+00
> 5.837E+00
> ETOT348 -529.22674911823 -3.952E+00 7.107E-02 1.626E+04 1.694E+00
> 5.943E+00
> ETOT349 -527.26669339797 1.960E+00 3.914E-02 4.096E+04 2.927E+00
> 6.161E+00
> ETOT350 -525.81429422637 1.452E+00 3.660E-02 4.797E+04 3.199E+00
> 6.644E+00
> ETOT351 -524.49020305520 1.324E+00 1.459E-02 6.658E+04 2.772E+00
> 5.823E+00
> ETOT352 -525.87221488630 -1.382E+00 2.479E-02 3.632E+04 2.951E+00
> 5.538E+00
> ETOT353 -524.66438386465 1.208E+00 1.644E-02 9.817E+04 3.645E+00
> 7.047E+00
> ETOT354 -523.83419505104 8.302E-01 1.473E-02 1.310E+05 2.207E+00
> 6.428E+00
> ETOT355 -522.51285349427 1.321E+00 1.818E-02 1.082E+05 2.585E+00
> 7.194E+00
> ETOT356 -525.68370769950 -3.171E+00 1.541E-02 4.745E+04 1.981E+00
> 5.816E+00
> ETOT357 -529.21432714791 -3.531E+00 2.187E-02 1.644E+04 1.649E+00
> 5.991E+00
> ETOT358 -526.78613938998 2.428E+00 5.625E-02 4.733E+04 3.135E+00
> 6.234E+00
> ETOT359 -525.84119835515 9.449E-01 2.844E-02 4.669E+04 3.249E+00
> 6.639E+00
> ETOT360 -524.55049831619 1.291E+00 1.147E-02 6.587E+04 2.778E+00
> 5.808E+00
> ETOT361 -525.96395137693 -1.413E+00 2.433E-02 3.560E+04 2.967E+00
> 5.504E+00
> ETOT362 -524.50863941463 1.455E+00 1.548E-02 9.965E+04 3.627E+00
> 7.050E+00
> ETOT363 -523.74225068284 7.664E-01 1.336E-02 1.314E+05 2.196E+00
> 6.432E+00
> ETOT364 -522.61570874543 1.127E+00 1.654E-02 1.068E+05 2.547E+00
> 7.178E+00
> ETOT365 -525.51729935000 -2.902E+00 1.703E-02 4.904E+04 1.957E+00
> 5.817E+00
> ETOT366 -529.16862459553 -3.651E+00 4.643E-02 1.688E+04 1.676E+00
> 5.994E+00
> ETOT367 -527.27918932561 1.889E+00 4.957E-02 3.831E+04 2.802E+00
> 6.156E+00
> ETOT368 -525.71125512739 1.568E+00 5.417E-02 5.038E+04 3.257E+00
> 6.633E+00
> ETOT369 -524.84766601889 8.636E-01 1.773E-02 6.162E+04 2.724E+00
> 5.855E+00
> ETOT370 -525.96954862559 -1.122E+00 2.083E-02 3.496E+04 2.899E+00
> 5.534E+00
> ETOT371 -524.84579490920 1.124E+00 1.320E-02 9.483E+04 3.594E+00
> 7.029E+00
> ETOT372 -522.93638004996 1.909E+00 1.325E-02 1.455E+05 2.348E+00
> 6.529E+00
> ETOT373 -522.52571930214 4.107E-01 1.970E-02 1.093E+05 2.592E+00
> 7.199E+00
> ETOT374 -525.70252982590 -3.177E+00 1.864E-02 4.790E+04 2.010E+00
> 5.813E+00
> ETOT375 -529.21588570050 -3.513E+00 1.014E-02 1.647E+04 1.673E+00
> 6.003E+00
> ETOT376 -526.66268168859 2.553E+00 2.795E-02 4.637E+04 3.153E+00
> 6.299E+00
> ETOT377 -526.16007590028 5.026E-01 2.315E-02 4.351E+04 3.163E+00
> 6.611E+00
> ETOT378 -524.30173440248 1.858E+00 1.643E-02 6.784E+04 2.853E+00
> 5.831E+00
> ETOT379 -525.97991535770 -1.678E+00 2.714E-02 3.496E+04 3.012E+00
> 5.507E+00
> ETOT380 -524.63973131832 1.340E+00 1.372E-02 9.700E+04 3.620E+00
> 7.045E+00
> ETOT381 -524.36438838110 2.753E-01 1.194E-02 1.210E+05 2.085E+00
> 6.346E+00
> ETOT382 -522.73206500522 1.632E+00 1.686E-02 1.049E+05 2.506E+00
> 7.174E+00
> ETOT383 -525.34159340153 -2.610E+00 1.933E-02 5.051E+04 1.970E+00
> 5.827E+00
> ETOT384 -529.15568143517 -3.814E+00 7.747E-02 1.682E+04 1.702E+00
> 5.975E+00
> ETOT385 -527.23909643402 1.917E+00 2.828E-02 4.022E+04 2.944E+00
> 6.189E+00
> ETOT386 -525.74657569863 1.493E+00 1.002E-01 5.155E+04 3.250E+00
> 6.615E+00
> ETOT387 -524.44122046821 1.305E+00 1.769E-02 6.688E+04 2.784E+00
> 5.859E+00
> ETOT388 -525.93214597623 -1.491E+00 2.322E-02 3.622E+04 2.946E+00
> 5.528E+00
> ETOT389 -524.33264393825 1.600E+00 1.437E-02 1.052E+05 3.664E+00
> 7.067E+00
> ETOT390 -522.87451249529 1.458E+00 1.331E-02 1.461E+05 2.363E+00
> 6.531E+00
> ETOT391 -522.47688070869 3.976E-01 2.153E-02 1.113E+05 2.608E+00
> 7.217E+00
> ETOT392 -525.59798093408 -3.121E+00 1.972E-02 4.879E+04 2.019E+00
> 5.821E+00
> ETOT393 -529.16551437036 -3.568E+00 1.784E-02 1.699E+04 1.684E+00
> 6.008E+00
> ETOT394 -526.59494113033 2.571E+00 5.511E-02 4.862E+04 3.205E+00
> 6.290E+00
> ETOT395 -526.19401010682 4.009E-01 2.762E-02 4.346E+04 3.201E+00
> 6.586E+00
> ETOT396 -524.39154837163 1.802E+00 1.518E-02 6.668E+04 2.828E+00
> 5.816E+00
> ETOT397 -525.94681940118 -1.555E+00 2.641E-02 3.557E+04 2.997E+00
> 5.495E+00
> ETOT398 -524.53215881779 1.415E+00 1.573E-02 9.911E+04 3.654E+00
> 7.047E+00
> ETOT399 -524.14355320120 3.886E-01 1.284E-02 1.245E+05 2.120E+00
> 6.379E+00
> ETOT400 -522.71787288570 1.426E+00 1.642E-02 1.056E+05 2.512E+00
> 7.176E+00
> ETOT401 -525.35200728102 -2.634E+00 1.914E-02 5.011E+04 1.965E+00
> 5.829E+00
> ETOT402 -529.22729523097 -3.875E+00 3.301E-02 1.628E+04 1.693E+00
> 5.962E+00
> ETOT403 -527.15174944104 2.076E+00 4.712E-02 4.268E+04 2.922E+00
> 6.205E+00
> ETOT404 -525.63350862535 1.518E+00 3.344E-02 5.053E+04 3.244E+00
> 6.627E+00
> ETOT405 -524.37645023474 1.257E+00 1.571E-02 6.633E+04 2.815E+00
> 5.833E+00
> ETOT406 -525.91754914852 -1.541E+00 2.495E-02 3.578E+04 2.993E+00
> 5.510E+00
> ETOT407 -524.27379589435 1.644E+00 1.499E-02 1.050E+05 3.689E+00
> 7.074E+00
> ETOT408 -522.92196136064 1.352E+00 1.489E-02 1.445E+05 2.305E+00
> 6.536E+00
> ETOT409 -522.56061039506 3.614E-01 1.903E-02 1.086E+05 2.571E+00
> 7.197E+00
> ETOT410 -525.62878047784 -3.068E+00 1.616E-02 4.827E+04 2.005E+00
> 5.820E+00
> ETOT411 -529.16483646892 -3.536E+00 1.984E-02 1.680E+04 1.675E+00
> 6.000E+00
> ETOT412 -526.75760098489 2.407E+00 5.194E-02 4.688E+04 3.142E+00
> 6.272E+00
> ETOT413 -525.94052560331 8.171E-01 2.595E-02 4.588E+04 3.211E+00
> 6.614E+00
> ETOT414 -524.27906204547 1.661E+00 1.518E-02 6.761E+04 2.848E+00
> 5.817E+00
> ETOT415 -525.92990530151 -1.651E+00 2.726E-02 3.572E+04 3.020E+00
> 5.496E+00
> ETOT416 -524.53283357364 1.397E+00 1.525E-02 9.952E+04 3.652E+00
> 7.056E+00
> ETOT417 -523.89858159369 6.343E-01 1.299E-02 1.284E+05 2.154E+00
> 6.424E+00
> ETOT418 -522.66067451346 1.238E+00 1.563E-02 1.064E+05 2.522E+00
> 7.179E+00
> ETOT419 -525.38946230776 -2.729E+00 1.960E-02 5.002E+04 1.973E+00
> 5.823E+00
> ETOT420 -529.14367214113 -3.754E+00 4.199E-02 1.675E+04 1.691E+00
> 5.976E+00
> ETOT421 -526.87145756902 2.272E+00 3.031E-02 4.501E+04 3.155E+00
> 6.257E+00
> ETOT422 -525.78864328865 1.083E+00 3.210E-02 4.744E+04 3.239E+00
> 6.635E+00
> ETOT423 -524.12864982104 1.660E+00 1.404E-02 6.939E+04 2.869E+00
> 5.815E+00
> ETOT424 -525.86175147542 -1.733E+00 2.815E-02 3.628E+04 3.053E+00
> 5.500E+00
> ETOT425 -524.42981423366 1.432E+00 1.393E-02 1.022E+05 3.670E+00
> 7.061E+00
> ETOT426 -523.63839542885 7.914E-01 1.387E-02 1.322E+05 2.179E+00
> 6.460E+00
> ETOT427 -522.65729644983 9.811E-01 1.620E-02 1.066E+05 2.537E+00
> 7.181E+00
> ETOT428 -525.42327237201 -2.766E+00 1.799E-02 4.969E+04 1.969E+00
> 5.824E+00
> ETOT429 -529.14607412144 -3.723E+00 6.531E-02 1.664E+04 1.692E+00
> 5.980E+00
> ETOT430 -526.90767711963 2.238E+00 5.844E-02 4.499E+04 3.128E+00
> 6.228E+00
> ETOT431 -525.65387538884 1.254E+00 3.667E-02 4.984E+04 3.295E+00
> 6.613E+00
> ETOT432 -524.36386142884 1.290E+00 1.466E-02 6.643E+04 2.811E+00
> 5.831E+00
> ETOT433 -525.95424377166 -1.590E+00 2.426E-02 3.556E+04 3.000E+00
> 5.504E+00
> ETOT434 -524.42123183565 1.533E+00 1.404E-02 1.028E+05 3.647E+00
> 7.067E+00
> ETOT435 -522.77297001157 1.648E+00 1.406E-02 1.456E+05 2.319E+00
> 6.572E+00
> ETOT436 -522.54067481878 2.323E-01 1.958E-02 1.096E+05 2.573E+00
> 7.200E+00
> ETOT437 -525.55807652148 -3.017E+00 1.697E-02 4.890E+04 1.999E+00
> 5.824E+00
> ETOT438 -529.14435838506 -3.586E+00 3.613E-02 1.679E+04 1.692E+00
> 5.995E+00
> ETOT439 -526.93125940376 2.213E+00 5.294E-02 4.545E+04 3.032E+00
> 6.214E+00
> ETOT440 -525.79619744851 1.135E+00 3.204E-02 4.797E+04 3.245E+00
> 6.580E+00
> ETOT441 -524.45220853010 1.344E+00 1.614E-02 6.562E+04 2.806E+00
> 5.823E+00
> ETOT442 -525.92420827096 -1.472E+00 2.532E-02 3.592E+04 2.984E+00
> 5.501E+00
> ETOT443 -524.42279487608 1.501E+00 1.342E-02 1.019E+05 3.660E+00
> 7.070E+00
> ETOT444 -522.97509536801 1.448E+00 1.501E-02 1.417E+05 2.311E+00
> 6.552E+00
> ETOT445 -522.55731783722 4.178E-01 1.700E-02 1.089E+05 2.545E+00
> 7.195E+00
> ETOT446 -525.52837748025 -2.971E+00 1.782E-02 4.918E+04 2.003E+00
> 5.821E+00
> ETOT447 -529.16383515759 -3.635E+00 3.412E-02 1.671E+04 1.690E+00
> 5.985E+00
> ETOT448 -527.12383698552 2.040E+00 4.842E-02 4.285E+04 2.929E+00
> 6.190E+00
> ETOT449 -525.74032376825 1.384E+00 3.132E-02 4.857E+04 3.240E+00
> 6.596E+00
> ETOT450 -524.30387103182 1.436E+00 1.446E-02 6.744E+04 2.821E+00
> 5.834E+00
> ETOT451 -525.94461432381 -1.641E+00 2.441E-02 3.563E+04 2.989E+00
> 5.495E+00
> ETOT452 -524.50776147766 1.437E+00 1.218E-02 1.010E+05 3.637E+00
> 7.059E+00
> ETOT453 -523.27087429577 1.237E+00 1.268E-02 1.371E+05 2.275E+00
> 6.514E+00
> ETOT454 -522.57200656314 6.989E-01 1.694E-02 1.088E+05 2.540E+00
> 7.199E+00
> ETOT455 -525.48870268666 -2.917E+00 1.724E-02 4.950E+04 2.006E+00
> 5.822E+00
> ETOT456 -529.17743723336 -3.689E+00 2.932E-02 1.661E+04 1.690E+00
> 5.984E+00
> ETOT457 -526.85617788811 2.321E+00 5.287E-02 4.692E+04 3.048E+00
> 6.236E+00
> ETOT458 -525.78579738025 1.070E+00 3.161E-02 4.838E+04 3.262E+00
> 6.610E+00
> ETOT459 -524.35141258295 1.434E+00 1.406E-02 6.641E+04 2.822E+00
> 5.826E+00
> ETOT460 -525.94286385605 -1.591E+00 2.381E-02 3.568E+04 2.986E+00
> 5.492E+00
> ETOT461 -524.44727849269 1.496E+00 1.335E-02 1.016E+05 3.658E+00
> 7.063E+00
> ETOT462 -523.54008172342 9.072E-01 1.352E-02 1.336E+05 2.215E+00
> 6.478E+00
> ETOT463 -522.65031640772 8.898E-01 1.662E-02 1.072E+05 2.535E+00
> 7.190E+00
> ETOT464 -525.47664284092 -2.826E+00 1.698E-02 4.944E+04 1.989E+00
> 5.822E+00
> ETOT465 -529.15423037605 -3.678E+00 3.879E-02 1.684E+04 1.692E+00
> 5.988E+00
> ETOT466 -527.00629174531 2.148E+00 5.162E-02 4.531E+04 2.964E+00
> 6.202E+00
> ETOT467 -525.75387476465 1.252E+00 3.695E-02 4.900E+04 3.240E+00
> 6.597E+00
> ETOT468 -524.40865776836 1.345E+00 1.639E-02 6.562E+04 2.817E+00
> 5.831E+00
> ETOT469 -525.94230216827 -1.534E+00 2.460E-02 3.580E+04 2.981E+00
> 5.495E+00
> ETOT470 -524.44100559711 1.501E+00 1.290E-02 1.014E+05 3.659E+00
> 7.065E+00
> ETOT471 -522.95649108922 1.485E+00 1.512E-02 1.433E+05 2.307E+00
> 6.550E+00
> ETOT472 -522.54766564063 4.088E-01 1.895E-02 1.084E+05 2.565E+00
> 7.195E+00
> ETOT473 -525.55750962497 -3.010E+00 1.663E-02 4.886E+04 2.007E+00
> 5.820E+00
> ETOT474 -529.16569850261 -3.608E+00 2.159E-02 1.685E+04 1.683E+00
> 5.990E+00
> ETOT475 -526.88678875795 2.279E+00 5.198E-02 4.568E+04 3.066E+00
> 6.245E+00
> ETOT476 -525.89141590220 9.954E-01 2.583E-02 4.643E+04 3.196E+00
> 6.614E+00
> ETOT477 -524.19961723202 1.692E+00 1.435E-02 6.825E+04 2.867E+00
> 5.824E+00
> ETOT478 -525.93852247099 -1.739E+00 2.742E-02 3.575E+04 3.030E+00
> 5.495E+00
> ETOT479 -524.48297761224 1.456E+00 1.440E-02 1.005E+05 3.656E+00
> 7.061E+00
> ETOT480 -523.81299302795 6.700E-01 1.318E-02 1.296E+05 2.177E+00
> 6.442E+00
> ETOT481 -522.63748700006 1.176E+00 1.561E-02 1.064E+05 2.528E+00
> 7.180E+00
> ETOT482 -525.38785098236 -2.750E+00 1.733E-02 5.014E+04 1.978E+00
> 5.821E+00
> ETOT483 -529.16048131720 -3.773E+00 5.307E-02 1.676E+04 1.692E+00
> 5.980E+00
> ETOT484 -527.22070341015 1.940E+00 5.000E-02 4.110E+04 2.902E+00
> 6.162E+00
> ETOT485 -525.69612396065 1.525E+00 7.598E-02 5.056E+04 3.240E+00
> 6.599E+00
> ETOT486 -524.38170159254 1.314E+00 1.683E-02 6.649E+04 2.811E+00
> 5.849E+00
> ETOT487 -525.95833665883 -1.577E+00 2.311E-02 3.567E+04 2.974E+00
> 5.507E+00
> ETOT488 -524.43249899129 1.526E+00 1.268E-02 1.026E+05 3.651E+00
> 7.065E+00
> ETOT489 -522.98963098053 1.443E+00 1.348E-02 1.436E+05 2.343E+00
> 6.538E+00
> ETOT490 -522.46022989268 5.294E-01 2.071E-02 1.106E+05 2.591E+00
> 7.207E+00
> ETOT491 -525.56946705552 -3.109E+00 2.102E-02 4.905E+04 2.019E+00
> 5.821E+00
> ETOT492 -529.17206051587 -3.603E+00 1.628E-02 1.680E+04 1.683E+00
> 5.998E+00
> ETOT493 -526.78454872315 2.388E+00 4.937E-02 4.597E+04 3.123E+00
> 6.250E+00
> ETOT494 -526.06288225979 7.217E-01 2.463E-02 4.470E+04 3.183E+00
> 6.602E+00
> ETOT495 -524.26580063772 1.797E+00 1.616E-02 6.760E+04 2.856E+00
> 5.820E+00
> ETOT496 -525.90625381987 -1.640E+00 2.697E-02 3.597E+04 3.018E+00
> 5.494E+00
> ETOT497 -524.53068572127 1.376E+00 1.602E-02 9.955E+04 3.666E+00
> 7.053E+00
> ETOT498 -524.07993870061 4.507E-01 1.297E-02 1.255E+05 2.132E+00
> 6.400E+00
> ETOT499 -522.69773245663 1.382E+00 1.580E-02 1.055E+05 2.514E+00
> 7.176E+00
> ETOT500 -525.37358113302 -2.676E+00 1.932E-02 5.014E+04 1.968E+00
> 5.822E+00
> ETOT501 -529.15934228239 -3.786E+00 4.859E-02 1.667E+04 1.691E+00
> 5.971E+00
> ETOT502 -526.88216988655 2.277E+00 4.290E-02 4.531E+04 3.145E+00
> 6.246E+00
> ETOT503 -525.76773255297 1.114E+00 3.478E-02 4.771E+04 3.244E+00
> 6.637E+00
> ETOT504 -524.13549865401 1.632E+00 1.382E-02 6.934E+04 2.872E+00
> 5.815E+00
> ETOT505 -525.86111424246 -1.726E+00 2.813E-02 3.637E+04 3.049E+00
> 5.497E+00
> ETOT506 -524.38252887311 1.479E+00 1.339E-02 1.030E+05 3.674E+00
> 7.062E+00
> ETOT507 -523.69046063274 6.921E-01 1.404E-02 1.316E+05 2.181E+00
> 6.449E+00
> ETOT508 -522.66170045650 1.029E+00 1.622E-02 1.064E+05 2.542E+00
> 7.181E+00
> ETOT509 -525.44420763853 -2.783E+00 1.797E-02 4.962E+04 1.965E+00
> 5.823E+00
> ETOT510 -529.15191083005 -3.708E+00 5.699E-02 1.667E+04 1.688E+00
> 5.985E+00
> ETOT511 -527.08691762344 2.065E+00 5.116E-02 4.259E+04 3.009E+00
> 6.178E+00
> ETOT512 -525.63833591079 1.449E+00 7.310E-02 5.114E+04 3.291E+00
> 6.604E+00
> ETOT513 -524.53649137027 1.102E+00 1.697E-02 6.468E+04 2.773E+00
> 5.840E+00
> ETOT514 -525.97862580959 -1.442E+00 2.228E-02 3.549E+04 2.956E+00
> 5.507E+00
> ETOT515 -524.49357772649 1.485E+00 1.240E-02 1.016E+05 3.629E+00
> 7.061E+00
> ETOT516 -522.79905440626 1.695E+00 1.330E-02 1.463E+05 2.358E+00
> 6.561E+00
> ETOT517 -522.47346085649 3.256E-01 2.015E-02 1.109E+05 2.593E+00
> 7.207E+00
> ETOT518 -525.62148010524 -3.148E+00 2.161E-02 4.848E+04 2.015E+00
> 5.820E+00
> ETOT519 -529.15494710311 -3.533E+00 2.191E-02 1.686E+04 1.683E+00
> 6.002E+00
> ETOT520 -526.78324691769 2.372E+00 5.465E-02 4.688E+04 3.121E+00
> 6.255E+00
> ETOT521 -526.03911083664 7.441E-01 2.451E-02 4.492E+04 3.183E+00
> 6.596E+00
> ETOT522 -524.30321283825 1.736E+00 1.499E-02 6.725E+04 2.852E+00
> 5.818E+00
> ETOT523 -525.92891396163 -1.626E+00 2.698E-02 3.586E+04 3.014E+00
> 5.490E+00
> ETOT524 -524.50950203717 1.419E+00 1.525E-02 9.976E+04 3.662E+00
> 7.058E+00
> ETOT525 -523.92677942859 5.827E-01 1.327E-02 1.278E+05 2.160E+00
> 6.425E+00
> ETOT526 -522.68793816424 1.239E+00 1.547E-02 1.058E+05 2.511E+00
> 7.175E+00
> ETOT527 -525.41074980292 -2.723E+00 1.943E-02 4.987E+04 1.972E+00
> 5.821E+00
> ETOT528 -529.15947669481 -3.749E+00 4.228E-02 1.668E+04 1.691E+00
> 5.970E+00
> ETOT529 -526.93153268460 2.228E+00 2.968E-02 4.437E+04 3.124E+00
> 6.244E+00
> ETOT530 -525.77139687588 1.160E+00 3.059E-02 4.765E+04 3.232E+00
> 6.637E+00
> ETOT531 -524.10781735424 1.664E+00 1.422E-02 6.966E+04 2.877E+00
> 5.816E+00
> ETOT532 -525.86747738158 -1.760E+00 2.828E-02 3.629E+04 3.055E+00
> 5.500E+00
> ETOT533 -524.42442749937 1.443E+00 1.435E-02 1.024E+05 3.669E+00
> 7.060E+00
> ETOT534 -523.66291996902 7.615E-01 1.388E-02 1.319E+05 2.182E+00
> 6.456E+00
> ETOT535 -522.67572008369 9.872E-01 1.625E-02 1.062E+05 2.533E+00
> 7.179E+00
> ETOT536 -525.43728240830 -2.762E+00 1.813E-02 4.963E+04 1.967E+00
> 5.822E+00
> ETOT537 -529.15696519969 -3.720E+00 6.479E-02 1.660E+04 1.688E+00
> 5.980E+00
> ETOT538 -526.93841682219 2.219E+00 4.550E-02 4.559E+04 3.098E+00
> 6.220E+00
> ETOT539 -525.68110530275 1.257E+00 6.347E-02 5.068E+04 3.289E+00
> 6.619E+00
> ETOT540 -524.41146924028 1.270E+00 1.535E-02 6.587E+04 2.809E+00
> 5.828E+00
> ETOT541 -525.96603866241 -1.555E+00 2.464E-02 3.567E+04 2.986E+00
> 5.511E+00
> ETOT542 -524.42544489487 1.541E+00 1.262E-02 1.024E+05 3.649E+00
> 7.066E+00
> ETOT543 -522.85265217480 1.573E+00 1.467E-02 1.453E+05 2.313E+00
> 6.561E+00
> ETOT544 -522.53916041490 3.135E-01 1.954E-02 1.092E+05 2.579E+00
> 7.195E+00
> ETOT545 -525.59425878574 -3.055E+00 1.686E-02 4.874E+04 2.000E+00
> 5.820E+00
> ETOT546 -529.14227681611 -3.548E+00 3.234E-02 1.698E+04 1.690E+00
> 6.001E+00
> ETOT547 -526.94603438643 2.196E+00 5.185E-02 4.521E+04 3.043E+00
> 6.222E+00
> ETOT548 -525.92458372480 1.021E+00 2.516E-02 4.650E+04 3.200E+00
> 6.581E+00
> ETOT549 -524.38108473356 1.543E+00 1.452E-02 6.654E+04 2.832E+00
> 5.831E+00
> ETOT550 -525.94470959017 -1.564E+00 2.585E-02 3.580E+04 2.994E+00
> 5.488E+00
> ETOT551 -524.42105135357 1.524E+00 1.301E-02 1.019E+05 3.656E+00
> 7.068E+00
> ETOT552 -523.40976073612 1.011E+00 1.447E-02 1.356E+05 2.266E+00
> 6.494E+00
> ETOT553 -522.53896140965 8.708E-01 1.659E-02 1.085E+05 2.545E+00
> 7.190E+00
> ETOT554 -525.47532978727 -2.936E+00 1.818E-02 4.978E+04 2.000E+00
> 5.819E+00
> ETOT555 -529.17456014748 -3.699E+00 4.587E-02 1.667E+04 1.689E+00
> 5.979E+00
> ETOT556 -527.15568523738 2.019E+00 4.814E-02 4.277E+04 2.923E+00
> 6.187E+00
> ETOT557 -525.76332831069 1.392E+00 3.228E-02 4.899E+04 3.230E+00
> 6.614E+00
> ETOT558 -524.32238323436 1.441E+00 1.433E-02 6.652E+04 2.830E+00
> 5.831E+00
> ETOT559 -525.93920975486 -1.617E+00 2.401E-02 3.576E+04 2.993E+00
> 5.502E+00
> ETOT560 -524.57196276419 1.367E+00 1.247E-02 9.949E+04 3.638E+00
> 7.052E+00
> ETOT561 -523.41403654703 1.158E+00 1.270E-02 1.365E+05 2.242E+00
> 6.491E+00
> ETOT562 -522.56513932402 8.489E-01 1.730E-02 1.079E+05 2.554E+00
> 7.191E+00
> ETOT563 -525.52738789906 -2.962E+00 1.715E-02 4.920E+04 2.002E+00
> 5.819E+00
> ETOT564 -529.18294249077 -3.656E+00 2.721E-02 1.664E+04 1.680E+00
> 5.988E+00
> ETOT565 -526.84165978368 2.341E+00 5.551E-02 4.710E+04 3.080E+00
> 6.250E+00
> ETOT566 -525.87680279579 9.649E-01 2.623E-02 4.691E+04 3.214E+00
> 6.617E+00
> ETOT567 -524.26484596888 1.612E+00 1.383E-02 6.757E+04 2.857E+00
> 5.821E+00
> ETOT568 -525.95617384978 -1.691E+00 2.683E-02 3.565E+04 3.015E+00
> 5.495E+00
> ETOT569 -524.40900907986 1.547E+00 1.314E-02 1.017E+05 3.657E+00
> 7.068E+00
> ETOT570 -523.91381853453 4.952E-01 1.362E-02 1.285E+05 2.159E+00
> 6.426E+00
> ETOT571 -522.61593055517 1.298E+00 1.574E-02 1.067E+05 2.536E+00
> 7.183E+00
> ETOT572 -525.45641714987 -2.840E+00 1.767E-02 4.972E+04 1.982E+00
> 5.820E+00
> ETOT573 -529.15717053124 -3.701E+00 3.977E-02 1.688E+04 1.689E+00
> 5.986E+00
> ETOT574 -527.21968024690 1.937E+00 5.222E-02 3.983E+04 2.839E+00
> 6.169E+00
> ETOT575 -525.69016376223 1.530E+00 3.376E-02 5.035E+04 3.249E+00
> 6.616E+00
> ETOT576 -524.51026123619 1.180E+00 1.764E-02 6.443E+04 2.805E+00
> 5.850E+00
> ETOT577 -525.96945663113 -1.459E+00 2.266E-02 3.524E+04 2.959E+00
> 5.519E+00
> ETOT578 -524.50320215080 1.466E+00 1.387E-02 1.013E+05 3.639E+00
> 7.061E+00
> ETOT579 -523.06989655848 1.433E+00 1.320E-02 1.426E+05 2.343E+00
> 6.528E+00
> ETOT580 -522.52685827578 5.430E-01 1.970E-02 1.089E+05 2.583E+00
> 7.200E+00
> ETOT581 -525.62965554387 -3.103E+00 1.662E-02 4.845E+04 2.015E+00
> 5.815E+00
> ETOT582 -529.19043173576 -3.561E+00 1.062E-02 1.665E+04 1.672E+00
> 5.999E+00
> ETOT583 -526.72502277457 2.465E+00 2.967E-02 4.572E+04 3.127E+00
> 6.274E+00
> ETOT584 -526.09468125444 6.303E-01 2.474E-02 4.441E+04 3.185E+00
> 6.612E+00
> ETOT585 -524.16777373207 1.927E+00 1.766E-02 6.878E+04 2.880E+00
> 5.828E+00
> ETOT586 -525.94813822717 -1.780E+00 2.766E-02 3.537E+04 3.035E+00
> 5.505E+00
> ETOT587 -524.72068498843 1.227E+00 1.449E-02 9.603E+04 3.624E+00
> 7.040E+00
> ETOT588 -524.25356105874 4.671E-01 1.202E-02 1.227E+05 2.098E+00
> 6.375E+00
> ETOT589 -522.71002690820 1.544E+00 1.628E-02 1.051E+05 2.513E+00
> 7.176E+00
> ETOT590 -525.32932926300 -2.619E+00 1.965E-02 5.066E+04 1.974E+00
> 5.822E+00
> ETOT591 -529.15798985457 -3.829E+00 6.982E-02 1.676E+04 1.694E+00
> 5.975E+00
> ETOT592 -527.07371949383 2.084E+00 3.883E-02 4.421E+04 3.018E+00
> 6.217E+00
> ETOT593 -525.73150993698 1.342E+00 1.014E-01 5.063E+04 3.241E+00
> 6.621E+00
> ETOT594 -524.33625943472 1.395E+00 1.444E-02 6.729E+04 2.833E+00
> 5.833E+00
> ETOT595 -525.92438016959 -1.588E+00 2.525E-02 3.614E+04 2.991E+00
> 5.515E+00
> ETOT596 -524.30264862443 1.622E+00 1.577E-02 1.047E+05 3.686E+00
> 7.074E+00
> ETOT597 -523.21950037170 1.083E+00 1.637E-02 1.406E+05 2.283E+00
> 6.506E+00
> ETOT598 -522.50726144576 7.122E-01 1.984E-02 1.094E+05 2.595E+00
> 7.202E+00
> ETOT599 -525.57556164203 -3.068E+00 1.575E-02 4.901E+04 2.005E+00
> 5.822E+00
> ETOT600 -529.15579776468 -3.580E+00 2.183E-02 1.704E+04 1.688E+00
> 6.004E+00
> ETOT601 -526.79392976894 2.362E+00 5.667E-02 4.707E+04 3.128E+00
> 6.266E+00
> ETOT602 -526.01763890743 7.763E-01 2.501E-02 4.521E+04 3.186E+00
> 6.606E+00
> ETOT603 -524.29673803364 1.721E+00 1.517E-02 6.753E+04 2.850E+00
> 5.813E+00
> ETOT604 -525.91485733897 -1.618E+00 2.729E-02 3.598E+04 3.020E+00
> 5.497E+00
> ETOT605 -524.44988481791 1.465E+00 1.592E-02 1.009E+05 3.670E+00
> 7.060E+00
> ETOT606 -523.93458277118 5.153E-01 1.352E-02 1.280E+05 2.154E+00
> 6.419E+00
> ETOT607 -522.61003152258 1.325E+00 1.607E-02 1.068E+05 2.536E+00
> 7.179E+00
> ETOT608 -525.40055665113 -2.791E+00 1.930E-02 4.998E+04 1.975E+00
> 5.820E+00
> ETOT609 -529.16547289589 -3.765E+00 4.168E-02 1.668E+04 1.689E+00
> 5.973E+00
> ETOT610 -526.90318597467 2.262E+00 3.069E-02 4.465E+04 3.134E+00
> 6.252E+00
> ETOT611 -525.76475992823 1.138E+00 2.974E-02 4.770E+04 3.238E+00
> 6.641E+00
> ETOT612 -524.13327730416 1.631E+00 1.390E-02 6.944E+04 2.869E+00
> 5.813E+00
> ETOT613 -525.88735342032 -1.754E+00 2.811E-02 3.612E+04 3.052E+00
> 5.502E+00
> ETOT614 -524.43367540482 1.454E+00 1.465E-02 1.022E+05 3.661E+00
> 7.059E+00
> ETOT615 -523.65562345819 7.781E-01 1.373E-02 1.321E+05 2.182E+00
> 6.453E+00
> ETOT616 -522.63822849925 1.017E+00 1.624E-02 1.067E+05 2.543E+00
> 7.182E+00
> ETOT617 -525.41723123858 -2.779E+00 1.816E-02 4.987E+04 1.967E+00
> 5.821E+00
> ETOT618 -529.15118516057 -3.734E+00 6.651E-02 1.667E+04 1.692E+00
> 5.984E+00
> ETOT619 -526.96112043035 2.190E+00 3.829E-02 4.560E+04 3.087E+00
> 6.221E+00
> ETOT620 -525.66813092390 1.293E+00 7.264E-02 5.075E+04 3.279E+00
> 6.617E+00
> ETOT621 -524.45339128265 1.215E+00 1.608E-02 6.551E+04 2.803E+00
> 5.827E+00
> ETOT622 -525.96560524782 -1.512E+00 2.404E-02 3.573E+04 2.979E+00
> 5.509E+00
> ETOT623 -524.39376644303 1.572E+00 1.285E-02 1.030E+05 3.653E+00
> 7.069E+00
> ETOT624 -522.70733975479 1.686E+00 1.489E-02 1.476E+05 2.330E+00
> 6.575E+00
> ETOT625 -522.50541256772 2.019E-01 1.985E-02 1.098E+05 2.587E+00
> 7.200E+00
> ETOT626 -525.59582203099 -3.090E+00 1.871E-02 4.874E+04 2.005E+00
> 5.821E+00
> ETOT627 -529.13902338088 -3.543E+00 2.902E-02 1.706E+04 1.691E+00
> 6.004E+00
> ETOT628 -526.89308609289 2.246E+00 5.133E-02 4.645E+04 3.068E+00
> 6.245E+00
> ETOT629 -525.94225142076 9.508E-01 2.511E-02 4.674E+04 3.191E+00
> 6.600E+00
> ETOT630 -524.35474374368 1.588E+00 1.474E-02 6.666E+04 2.846E+00
> 5.823E+00
> ETOT631 -525.93966777947 -1.585E+00 2.518E-02 3.584E+04 3.005E+00
> 5.496E+00
> ETOT632 -524.43471023395 1.505E+00 1.372E-02 1.015E+05 3.667E+00
> 7.068E+00
> ETOT633 -523.48914733760 9.456E-01 1.487E-02 1.348E+05 2.229E+00
> 6.483E+00
> ETOT634 -522.58224945888 9.069E-01 1.638E-02 1.075E+05 2.538E+00
> 7.183E+00
> ETOT635 -525.45436716810 -2.872E+00 1.862E-02 4.979E+04 1.991E+00
> 5.818E+00
> ETOT636 -529.16497144696 -3.711E+00 5.578E-02 1.678E+04 1.693E+00
> 5.982E+00
> ETOT637 -527.12454411668 2.040E+00 5.087E-02 4.302E+04 2.960E+00
> 6.206E+00
> ETOT638 -525.78409110585 1.340E+00 3.370E-02 4.904E+04 3.216E+00
> 6.623E+00
> ETOT639 -524.28271955406 1.501E+00 1.413E-02 6.714E+04 2.847E+00
> 5.831E+00
> ETOT640 -525.94639960414 -1.664E+00 2.634E-02 3.578E+04 3.010E+00
> 5.508E+00
> ETOT641 -524.53516963450 1.411E+00 1.265E-02 1.003E+05 3.643E+00
> 7.058E+00
> ETOT642 -523.41472192560 1.120E+00 1.281E-02 1.368E+05 2.244E+00
> 6.491E+00
> ETOT643 -522.55358618956 8.611E-01 1.717E-02 1.079E+05 2.556E+00
> 7.189E+00
> ETOT644 -525.49728304137 -2.944E+00 1.754E-02 4.945E+04 2.000E+00
> 5.818E+00
> ETOT645 -529.17906138419 -3.682E+00 2.999E-02 1.671E+04 1.686E+00
> 5.990E+00
> ETOT646 -526.96101958031 2.218E+00 5.455E-02 4.503E+04 3.026E+00
> 6.227E+00
> ETOT647 -525.85398057657 1.107E+00 2.601E-02 4.764E+04 3.216E+00
> 6.615E+00
> ETOT648 -524.29796726535 1.556E+00 1.388E-02 6.709E+04 2.851E+00
> 5.833E+00
> ETOT649 -525.96391923290 -1.666E+00 2.592E-02 3.555E+04 3.007E+00
> 5.501E+00
> ETOT650 -524.42845981278 1.535E+00 1.239E-02 1.020E+05 3.649E+00
> 7.068E+00
> ETOT651 -523.73487695737 6.936E-01 1.328E-02 1.315E+05 2.203E+00
> 6.450E+00
> ETOT652 -522.55809253166 1.177E+00 1.657E-02 1.078E+05 2.548E+00
> 7.189E+00
> ETOT653 -525.47372467788 -2.916E+00 1.800E-02 4.975E+04 1.994E+00
> 5.819E+00
> ETOT654 -529.16930757233 -3.696E+00 3.114E-02 1.680E+04 1.689E+00
> 5.989E+00
> ETOT655 -527.04836937267 2.121E+00 5.151E-02 4.410E+04 2.975E+00
> 6.204E+00
> ETOT656 -525.79958163582 1.249E+00 2.717E-02 4.776E+04 3.226E+00
> 6.604E+00
> ETOT657 -524.32436743438 1.475E+00 1.426E-02 6.705E+04 2.831E+00
> 5.838E+00
> ETOT658 -525.95063040192 -1.626E+00 2.450E-02 3.562E+04 2.996E+00
> 5.492E+00
> ETOT659 -524.39416369680 1.556E+00 1.252E-02 1.027E+05 3.650E+00
> 7.069E+00
> ETOT660 -523.65487168485 7.393E-01 1.320E-02 1.324E+05 2.231E+00
> 6.456E+00
> ETOT661 -522.52605225343 1.129E+00 1.680E-02 1.088E+05 2.557E+00
> 7.198E+00
> ETOT662 -525.50010555493 -2.974E+00 1.733E-02 4.957E+04 2.003E+00
> 5.821E+00
> ETOT663 -529.18048823304 -3.680E+00 2.597E-02 1.670E+04 1.687E+00
> 5.988E+00
> ETOT664 -526.91228719839 2.268E+00 5.448E-02 4.588E+04 3.045E+00
> 6.235E+00
> ETOT665 -525.82095946710 1.091E+00 3.000E-02 4.788E+04 3.233E+00
> 6.620E+00
> ETOT666 -524.28942421447 1.532E+00 1.387E-02 6.717E+04 2.842E+00
> 5.823E+00
> ETOT667 -525.93764309385 -1.648E+00 2.609E-02 3.570E+04 3.007E+00
> 5.496E+00
> ETOT668 -524.46906902890 1.469E+00 1.406E-02 1.010E+05 3.655E+00
> 7.061E+00
> ETOT669 -523.82571476348 6.434E-01 1.320E-02 1.298E+05 2.172E+00
> 6.433E+00
> ETOT670 -522.64186792704 1.184E+00 1.624E-02 1.068E+05 2.538E+00
> 7.187E+00
> ETOT671 -525.46391064076 -2.822E+00 1.791E-02 4.955E+04 1.983E+00
> 5.821E+00
> ETOT672 -529.16157902011 -3.698E+00 3.937E-02 1.680E+04 1.688E+00
> 5.990E+00
> ETOT673 -527.03217135419 2.129E+00 5.115E-02 4.552E+04 2.974E+00
> 6.205E+00
> ETOT674 -525.74316131608 1.289E+00 3.509E-02 4.921E+04 3.226E+00
> 6.605E+00
> ETOT675 -524.39435484260 1.349E+00 1.694E-02 6.588E+04 2.823E+00
> 5.827E+00
> ETOT676 -525.95312053341 -1.559E+00 2.513E-02 3.582E+04 2.990E+00
> 5.495E+00
> ETOT677 -524.43259358403 1.521E+00 1.369E-02 1.013E+05 3.657E+00
> 7.066E+00
> ETOT678 -523.20589001249 1.227E+00 1.489E-02 1.403E+05 2.277E+00
> 6.513E+00
> ETOT679 -522.52745438937 6.784E-01 1.945E-02 1.086E+05 2.573E+00
> 7.195E+00
> ETOT680 -525.55866927864 -3.031E+00 1.693E-02 4.898E+04 2.006E+00
> 5.819E+00
> ETOT681 -529.16125307856 -3.603E+00 2.215E-02 1.695E+04 1.684E+00
> 5.995E+00
> ETOT682 -526.95262077221 2.209E+00 5.206E-02 4.493E+04 3.051E+00
> 6.241E+00
> ETOT683 -525.90651112811 1.046E+00 2.738E-02 4.638E+04 3.175E+00
> 6.618E+00
> ETOT684 -524.19790163050 1.709E+00 1.438E-02 6.829E+04 2.869E+00
> 5.823E+00
> ETOT685 -525.93716444651 -1.739E+00 2.760E-02 3.577E+04 3.034E+00
> 5.496E+00
> ETOT686 -524.46897764412 1.468E+00 1.450E-02 1.007E+05 3.660E+00
> 7.063E+00
> ETOT687 -523.90986478522 5.591E-01 1.335E-02 1.284E+05 2.159E+00
> 6.424E+00
> ETOT688 -522.61159915888 1.298E+00 1.576E-02 1.067E+05 2.533E+00
> 7.182E+00
> ETOT689 -525.39195550831 -2.780E+00 1.945E-02 5.017E+04 1.981E+00
> 5.819E+00
> ETOT690 -529.16757004380 -3.776E+00 5.542E-02 1.671E+04 1.693E+00
> 5.981E+00
> ETOT691 -527.10058109899 2.067E+00 4.914E-02 4.449E+04 2.983E+00
> 6.202E+00
> ETOT692 -525.71904837091 1.382E+00 7.349E-02 5.030E+04 3.225E+00
> 6.617E+00
> ETOT693 -524.32781510361 1.391E+00 1.556E-02 6.680E+04 2.838E+00
> 5.833E+00
> ETOT694 -525.95402636771 -1.626E+00 2.520E-02 3.592E+04 2.999E+00
> 5.505E+00
> ETOT695 -524.38023839134 1.574E+00 1.326E-02 1.029E+05 3.666E+00
> 7.071E+00
> ETOT696 -523.18764205617 1.193E+00 1.536E-02 1.409E+05 2.281E+00
> 6.514E+00
> ETOT697 -522.50745305040 6.802E-01 2.034E-02 1.090E+05 2.581E+00
> 7.198E+00
> ETOT698 -525.54141074665 -3.034E+00 1.737E-02 4.935E+04 2.006E+00
> 5.820E+00
> ETOT699 -529.15435083222 -3.613E+00 2.289E-02 1.702E+04 1.688E+00
> 6.000E+00
> ETOT700 -526.89491908712 2.259E+00 5.595E-02 4.608E+04 3.083E+00
> 6.247E+00
> ETOT701 -525.97876706726 9.162E-01 2.808E-02 4.581E+04 3.169E+00
> 6.610E+00
> ETOT702 -524.24254359018 1.736E+00 1.435E-02 6.784E+04 2.866E+00
> 5.822E+00
> ETOT703 -525.916...
>
> [Message clipped]
--
Pierre-Matthieu Anglade
- [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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