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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 08:50:30 +0200
- Domainkey-signature: a=rsa-sha1; c=nofws; d=gmail.com; s=gamma; h=mime-version:in-reply-to:references:date:message-id:subject:from:to :content-type:content-transfer-encoding; b=hzKskZIbB4/4d6kyIjVtieLPlXogBJb6IeKWJyCy0JqLkqRQ9Jxt4avc5bt+W8856z pY29meyQyW3ArvIfSYe6sugLuJ2ZSzNCSkwtfzOrp/2GTLb98fSRDi3KlxNUrKYRVdzB A1HV8xG2FUd7LVo1qd1Yb7hAU9Vdd+0uZaWZY=
You are welcome. I hope it will help.
Also, if you happen to follow my fifth piece of advice beware that
sometimes the symmetry finder has some problems with very large cell.
So you'd better check twice the results.
2009/4/10 Andrey Chibisov <andreichibisov@yandex.ru>:
> Dear Anglade Pierre-Matthieu!
> Thank you very much for your detailed description!
>
> 10.04.09, 10:19, "Anglade Pierre-Matthieu" <anglade@gmail.com>:
>
>> 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 -529.1571705
--
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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