[QE-users] L - ACE scf loop Infinite
Lukas Razinkovas
lukas.razinkovas at ftmc.lt
Sun May 12 12:12:07 CEST 2019
Dear Pietro,
Since I am experiencing the same problem with smaller defect system,
i have calculated DOS for 215 atoms ground state configuration.
This is my pw input:
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = 'tmp' ,
pseudo_dir = '../../psps/' ,
prefix = 'scf' ,
verbosity = 'high' ,
tstress = .true. ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 0,
nat = 215,
ntyp = 2,
ecutwfc = 80 ,
tot_charge = -1.000000,
nbnd = 440,
nspin = 2 ,
tot_magnetization = 2 ,
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! Hybrid setup
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
input_dft = hse,
nqx1 = 1, nqx2 = 1, nqx3 = 1,
screening_parameter = 0.2,
exx_fraction = 0.25,
ecutfock = 160,
! localization_thr = 0.004
/
&ELECTRONS
adaptive_thr = .true.,
conv_thr = 0.5D-6 ,
diagonalization = 'david' ,
/
&IONS
/
CELL_PARAMETERS bohr
20.3021301245034640 0.0000000000000000 0.0000000000000000
0.0000000000000000 20.302130124503464 0.0000000000000000
0.0000000000000000 0.0000000000000000 20.3021301245034640
ATOMIC_SPECIES
C 12.01070 C_ONCV_PBE-1.0.upf
N 14.00670 N_ONCV_PBE-1.0.upf
ATOMIC_POSITIONS crystal
C -0.000150062 -0.000150062 -0.000150062
C 0.333212769 -0.000364942 -0.000364942
C 0.666511649 0.000125432 0.000125432
C -0.000364942 0.333212769 -0.000364942
C 0.333186554 0.333186554 -0.000091282
C 0.666211787 0.333507216 0.000504307
C 0.000125432 0.666511649 0.000125432
C 0.333507216 0.666211787 0.000504307
C 0.666700600 0.666700600 0.000133911
C -0.000364942 -0.000364942 0.333212769
C 0.333186554 -0.000091282 0.333186554
C 0.666211787 0.000504307 0.333507216
C -0.000091282 0.333186554 0.333186554
N 0.324263396 0.324263396 0.324263396
C 0.665873925 0.333912032 0.333912032
C 0.000504307 0.666211787 0.333507216
C 0.333912032 0.665873925 0.333912032
C 0.667747528 0.667747528 0.333916495
C 0.000125432 0.000125432 0.666511649
C 0.333507216 0.000504307 0.666211787
C 0.666700600 0.000133911 0.666700600
C 0.000504307 0.333507216 0.666211787
C 0.333912032 0.333912032 0.665873925
C 0.667747528 0.333916495 0.667747528
C 0.000133911 0.666700600 0.666700600
C 0.333916495 0.667747528 0.667747528
C 0.666708652 0.666708652 0.666708652
C 0.166336395 0.166336395 -0.000595673
C 0.499690153 0.166708123 0.000136749
C 0.833014411 0.166697514 0.000043162
C 0.166708123 0.499690153 0.000136749
C 0.499973110 0.499973110 0.000294719
C 0.833484279 0.499934116 -0.000005435
C 0.166697514 0.833014411 0.000043162
C 0.499934116 0.833484279 -0.000005435
C 0.833300363 0.833300363 0.000060139
C 0.165183239 0.165183239 0.332782771
C 0.498276039 0.168360169 0.334144816
C 0.833073654 0.166757584 0.333355411
C 0.168360169 0.498276039 0.334144816
C 0.506596500 0.506596500 0.329303952
C 0.833335495 0.500001999 0.333473084
C 0.166757584 0.833073654 0.333355411
C 0.500001999 0.833335495 0.333473084
C 0.833603764 0.833603764 0.333485999
C 0.167096750 0.167096750 0.666028148
C 0.499790712 0.166366162 0.667116535
C 0.833471517 0.166789020 0.666594508
C 0.166366162 0.499790712 0.667116535
C 0.500107049 0.500107049 0.666477677
C 0.833565718 0.500091450 0.666794386
C 0.166789020 0.833471517 0.666594508
C 0.500091450 0.833565718 0.666794386
C 0.833392932 0.833392932 0.666685712
C -0.000595673 0.166336395 0.166336395
C 0.332782771 0.165183239 0.165183239
C 0.666028148 0.167096750 0.167096750
C 0.000136749 0.499690153 0.166708123
C 0.334144816 0.498276039 0.168360169
C 0.667116535 0.499790712 0.166366162
C 0.000043162 0.833014411 0.166697514
C 0.333355411 0.833073654 0.166757584
C 0.666594508 0.833471517 0.166789020
C 0.000136749 0.166708123 0.499690153
C 0.334144816 0.168360169 0.498276039
C 0.667116535 0.166366162 0.499790712
C 0.000294719 0.499973110 0.499973110
C 0.329303952 0.506596500 0.506596500
C 0.666477677 0.500107049 0.500107049
C -0.000005435 0.833484279 0.499934116
C 0.333473084 0.833335495 0.500001999
C 0.666794386 0.833565718 0.500091450
C 0.000043162 0.166697514 0.833014411
C 0.333355411 0.166757584 0.833073654
C 0.666594508 0.166789020 0.833471517
C -0.000005435 0.499934116 0.833484279
C 0.333473084 0.500001999 0.833335495
C 0.666794386 0.500091450 0.833565718
C 0.000060139 0.833300363 0.833300363
C 0.333485999 0.833603764 0.833603764
C 0.666685712 0.833392932 0.833392932
C 0.166336395 -0.000595673 0.166336395
C 0.499690153 0.000136749 0.166708123
C 0.833014411 0.000043162 0.166697514
C 0.165183239 0.332782771 0.165183239
C 0.498276039 0.334144816 0.168360169
C 0.833073654 0.333355411 0.166757584
C 0.167096750 0.666028148 0.167096750
C 0.499790712 0.667116535 0.166366162
C 0.833471517 0.666594508 0.166789020
C 0.166708123 0.000136749 0.499690153
C 0.499973110 0.000294719 0.499973110
C 0.833484279 -0.000005435 0.499934116
C 0.168360169 0.334144816 0.498276039
C 0.506596500 0.329303952 0.506596500
C 0.833335495 0.333473084 0.500001999
C 0.166366162 0.667116535 0.499790712
C 0.500107049 0.666477677 0.500107049
C 0.833565718 0.666794386 0.500091450
C 0.166697514 0.000043162 0.833014411
C 0.499934116 -0.000005435 0.833484279
C 0.833300363 0.000060139 0.833300363
C 0.166757584 0.333355411 0.833073654
C 0.500001999 0.333473084 0.833335495
C 0.833603764 0.333485999 0.833603764
C 0.166789020 0.666594508 0.833471517
C 0.500091450 0.666794386 0.833565718
C 0.833392932 0.666685712 0.833392932
C 0.083039834 0.083039834 0.083039834
C 0.416261061 0.082708352 0.082708352
C 0.749587882 0.083515328 0.083515328
C 0.082708352 0.416261061 0.082708352
C 0.416536846 0.416536846 0.083846284
C 0.750106790 0.416820851 0.083288225
C 0.083515328 0.749587882 0.083515328
C 0.416820851 0.750106790 0.083288225
C 0.750002299 0.750002299 0.083488121
C 0.082708352 0.082708352 0.416261061
C 0.416536846 0.083846284 0.416536846
C 0.750106790 0.083288225 0.416820851
C 0.083846284 0.416536846 0.416536846
C 0.749682298 0.416887774 0.416887774
C 0.083288225 0.750106790 0.416820851
C 0.416887774 0.749682298 0.416887774
C 0.750630482 0.750630482 0.416671913
C 0.083515328 0.083515328 0.749587882
C 0.416820851 0.083288225 0.750106790
C 0.750002299 0.083488121 0.750002299
C 0.083288225 0.416820851 0.750106790
C 0.416887774 0.416887774 0.749682298
C 0.750630482 0.416671913 0.750630482
C 0.083488121 0.750002299 0.750002299
C 0.416671913 0.750630482 0.750630482
C 0.750038917 0.750038917 0.750038917
C 0.249400687 0.249400687 0.082447317
C 0.582281410 0.250264545 0.084379780
C 0.916269059 0.249890929 0.083218562
C 0.250264545 0.582281410 0.084379780
C 0.583367388 0.583367388 0.083516938
C 0.916800445 0.583263072 0.083468725
C 0.249890929 0.916269059 0.083218562
C 0.583263072 0.916800445 0.083468725
C 0.916552928 0.916552928 0.083339537
C 0.249934355 0.249934355 0.412275069
C 0.582238736 0.251686242 0.417790735
C 0.916585915 0.250076181 0.416608564
C 0.251686242 0.582238736 0.417790735
C 0.583490554 0.583490554 0.416200281
C 0.916893633 0.583225509 0.416736566
C 0.250076181 0.916585915 0.416608564
C 0.583225509 0.916893633 0.416736566
C 0.916684783 0.916684783 0.416640912
C 0.250451951 0.250451951 0.749371808
C 0.583466257 0.250183134 0.750139079
C 0.916916796 0.250038834 0.749765530
C 0.250183134 0.583466257 0.750139079
C 0.583286378 0.583286378 0.749991371
C 0.916802822 0.583399286 0.750064971
C 0.250038834 0.916916796 0.749765530
C 0.583399286 0.916802822 0.750064971
C 0.916732152 0.916732152 0.749960054
C 0.249400687 0.082447317 0.249400687
C 0.582281410 0.084379780 0.250264545
C 0.916269059 0.083218562 0.249890929
C 0.249934355 0.412275069 0.249934355
C 0.582238736 0.417790735 0.251686242
C 0.916585915 0.416608564 0.250076181
C 0.250451951 0.749371808 0.250451951
C 0.583466257 0.750139079 0.250183134
C 0.916916796 0.749765530 0.250038834
C 0.250264545 0.084379780 0.582281410
C 0.583367388 0.083516938 0.583367388
C 0.916800445 0.083468725 0.583263072
C 0.251686242 0.417790735 0.582238736
C 0.583490554 0.416200281 0.583490554
C 0.916893633 0.416736566 0.583225509
C 0.250183134 0.750139079 0.583466257
C 0.583286378 0.749991371 0.583286378
C 0.916802822 0.750064971 0.583399286
C 0.249890929 0.083218562 0.916269059
C 0.583263072 0.083468725 0.916800445
C 0.916552928 0.083339537 0.916552928
C 0.250076181 0.416608564 0.916585915
C 0.583225509 0.416736566 0.916893633
C 0.916684783 0.416640912 0.916684783
C 0.250038834 0.749765530 0.916916796
C 0.583399286 0.750064971 0.916802822
C 0.916732152 0.749960054 0.916732152
C 0.082447317 0.249400687 0.249400687
C 0.412275069 0.249934355 0.249934355
C 0.749371808 0.250451951 0.250451951
C 0.084379780 0.582281410 0.250264545
C 0.417790735 0.582238736 0.251686242
C 0.750139079 0.583466257 0.250183134
C 0.083218562 0.916269059 0.249890929
C 0.416608564 0.916585915 0.250076181
C 0.749765530 0.916916796 0.250038834
C 0.084379780 0.250264545 0.582281410
C 0.417790735 0.251686242 0.582238736
C 0.750139079 0.250183134 0.583466257
C 0.083516938 0.583367388 0.583367388
C 0.416200281 0.583490554 0.583490554
C 0.749991371 0.583286378 0.583286378
C 0.083468725 0.916800445 0.583263072
C 0.416736566 0.916893633 0.583225509
C 0.750064971 0.916802822 0.583399286
C 0.083218562 0.249890929 0.916269059
C 0.416608564 0.250076181 0.916585915
C 0.749765530 0.250038834 0.916916796
C 0.083468725 0.583263072 0.916800445
C 0.416736566 0.583225509 0.916893633
C 0.750064971 0.583399286 0.916802822
C 0.083339537 0.916552928 0.916552928
C 0.416640912 0.916684783 0.916684783
C 0.749960054 0.916732152 0.916732152
K_POINTS gamma
*Dos with default degauss value is attached to email with plot.*
*And this is how two scf calculations looks like:*
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.38E-11, avg # of iterations = 7.0
total cpu time spent up to now is 7648.3 secs
total energy = -2455.52592348 Ry
Harris-Foulkes estimate = -2455.52592500 Ry
estimated scf accuracy < 0.00000176 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.40 Bohr mag/cell
iteration # 2 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.04E-10, avg # of iterations = 4.0
total cpu time spent up to now is 7656.0 secs
total energy = -2455.52592391 Ry
Harris-Foulkes estimate = -2455.52592526 Ry
estimated scf accuracy < 0.00000270 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.40 Bohr mag/cell
iteration # 3 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.04E-10, avg # of iterations = 3.0
highest occupied, lowest unoccupied level (ev): 14.2148 16.6422
! total energy = -2455.52592444 Ry
Harris-Foulkes estimate = -2455.52592446 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.40 Bohr mag/cell
convergence has been achieved in 3 iterations
Using localization algorithm with threshold: 0.40D-02
Using ACE for calculation of exact exchange
QRCP every 1 steps.
localize_orbitals: iscdm= 30 QRCP= T
Absolute Overlap calculated in G-space
Max Dist [A] = 9.304079 (sqrt(3)*L/2)
Max Dist Found [A] = 9.298054
Total Charge = 431.476727
Total Abs. Overlap =56488.508374
Total Spread [A**2] =24362.385934
Aver. Spread [A**2] = 56.394412
SCDM localization with prescreening
SCDM-PGG done
Wave to G
E-Check 432.00000000 Ry
MaxDiag = 1.132441
MaxOff = 0.008378
SumDiag = 15.791232 cfr 432.000000
SumOff = 3519.765850 cfr 0.000000
Sum of singular values: 432.000000
Orthogonality check: 432.000000
MaxDiag = 0.000000
MaxOff = 0.000000
SumDiag = 432.000000 cfr 432.000000
SumOff = 0.000000 cfr 0.000000
Absolute Overlap calculated in G-space
Max Dist [A] = 9.304079 (sqrt(3)*L/2)
Max Dist Found [A] = 8.615395
Total Charge = 431.607007
Total Abs. Overlap = 2340.273637
Total Spread [A**2] = 381.882995
Aver. Spread [A**2] = 0.883988
Absolute Overlap calculated in G-space
Max Dist [A] = 9.304079 (sqrt(3)*L/2)
Max Dist Found [A] = 9.295895
Total Charge = 429.478762
Total Abs. Overlap =56226.643755
Total Spread [A**2] =24102.366243
Aver. Spread [A**2] = 56.052015
SCDM localization with prescreening
SCDM-PGG done
Wave to G
E-Check 430.00000000 Ry
MaxDiag = 1.659991
MaxOff = 0.213057
SumDiag = 15.691882 cfr 430.000000
SumOff = 3489.686918 cfr 0.000000
Sum of singular values: 430.000000
Orthogonality check: 430.000000
MaxDiag = 0.000000
MaxOff = 0.000000
SumDiag = 430.000000 cfr 430.000000
SumOff = 0.000000 cfr 0.000000
Absolute Overlap calculated in G-space
Max Dist [A] = 9.304079 (sqrt(3)*L/2)
Max Dist Found [A] = 8.617220
Total Charge = 429.610212
Total Abs. Overlap = 2373.802046
Total Spread [A**2] = 383.245411
Aver. Spread [A**2] = 0.891268
Exact-exchange with localized orbitals
local_thr = 0.004000000000
Allocating exx quantities...
Allocations done.
Pairs(full): 96552 Pairs(included): 87359
Pairs(%): 90.48
Exact-exchange with localized orbitals
local_thr = 0.004000000000
Allocating exx quantities...
Allocations done.
Pairs(full): 96535 Pairs(included): 89350
Pairs(%): 92.56
BEWARE: negative dexx: -0.462E-05
total energy = -2455.52590497 Ry
Harris-Foulkes estimate = -2455.52590499 Ry
est. exchange err (dexx) = 0.00000462 Ry
- averaged Fock potential = 252.54881569 Ry
+ Fock energy (ACE) = -126.27439660 Ry
scf convergence threshold = 5.0E-07 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 7893.3 secs
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.04E-10, avg # of iterations = 4.5
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.03E-11, avg # of iterations = 3.0
highest occupied, lowest unoccupied level (ev): 14.2150 16.6423
! total energy = -2455.52591480 Ry
Harris-Foulkes estimate = -2455.52591497 Ry
estimated scf accuracy < 0.00000018 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.40 Bohr mag/cell
convergence has been achieved in 1 iterations
Using localization algorithm with threshold: 0.40D-02
Using ACE for calculation of exact exchange
QRCP every 1 steps.
localize_orbitals: iscdm= 31 QRCP= T
Absolute Overlap calculated in G-space
Max Dist [A] = 9.304079 (sqrt(3)*L/2)
Max Dist Found [A] = 9.297395
Total Charge = 431.476900
Total Abs. Overlap =56505.928661
Total Spread [A**2] =24294.332404
Aver. Spread [A**2] = 56.236881
SCDM localization with prescreening
SCDM-PGG done
Wave to G
E-Check 432.00000000 Ry
MaxDiag = 1.145965
MaxOff = 0.051312
SumDiag = 15.962037 cfr 432.000000
SumOff = 3523.339172 cfr 0.000000
Sum of singular values: 432.000000
Orthogonality check: 432.000000
MaxDiag = 0.000000
MaxOff = 0.000000
SumDiag = 432.000000 cfr 432.000000
SumOff = 0.000000 cfr 0.000000
Absolute Overlap calculated in G-space
Max Dist [A] = 9.304079 (sqrt(3)*L/2)
Max Dist Found [A] = 8.616103
Total Charge = 431.607210
Total Abs. Overlap = 2336.490294
Total Spread [A**2] = 381.203042
Aver. Spread [A**2] = 0.882414
Absolute Overlap calculated in G-space
Max Dist [A] = 9.304079 (sqrt(3)*L/2)
Max Dist Found [A] = 9.296341
Total Charge = 429.477560
Total Abs. Overlap =56188.568790
Total Spread [A**2] =24140.253944
Aver. Spread [A**2] = 56.140125
SCDM localization with prescreening
SCDM-PGG done
Wave to G
E-Check 430.00000000 Ry
MaxDiag = 1.655671
MaxOff = 0.218589
SumDiag = 15.688813 cfr 430.000000
SumOff = 3488.060458 cfr 0.000000
Sum of singular values: 430.000000
Orthogonality check: 430.000000
MaxDiag = 0.000000
MaxOff = 0.000000
SumDiag = 430.000000 cfr 430.000000
SumOff = 0.000000 cfr 0.000000
Absolute Overlap calculated in G-space
Max Dist [A] = 9.304079 (sqrt(3)*L/2)
Max Dist Found [A] = 8.617789
Total Charge = 429.610580
Total Abs. Overlap = 2371.622098
Total Spread [A**2] = 383.289492
Aver. Spread [A**2] = 0.891371
Exact-exchange with localized orbitals
local_thr = 0.004000000000
Allocating exx quantities...
Allocations done.
Pairs(full): 96552 Pairs(included): 87327
Pairs(%): 90.45
Exact-exchange with localized orbitals
local_thr = 0.004000000000
Allocating exx quantities...
Allocations done.
Pairs(full): 96535 Pairs(included): 89248
Pairs(%): 92.45
BEWARE: negative dexx: -0.506E-05
total energy = -2455.52589550 Ry
Harris-Foulkes estimate = -2455.52589567 Ry
est. exchange err (dexx) = 0.00000506 Ry
- averaged Fock potential = 252.54880212 Ry
+ Fock energy (ACE) = -126.27438622 Ry
scf convergence threshold = 5.1E-07 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 8139.0 secs
On Sat, May 11, 2019 at 1:27 PM Lukas Razinkovas <lukas.razinkovas at ftmc.lt>
wrote:
> I don't know if it means something but i get this warning in every scf
> cycle:
>
> BEWARE: negative dexx: -0.896E-04
>
>
> Lukas
>
> On Sat, May 11, 2019 at 12:47 PM Lukas Razinkovas <
> lukas.razinkovas at ftmc.lt> wrote:
>
>> For the ground spin polarized state (without explicit occupancies)
>> behavior is very simmilar:
>>
>> ! total energy = -5829.10407211 Ry
>> ! total energy = -5826.87468457 Ry
>> ! total energy = -5826.90179361 Ry
>> ! total energy = -5826.90284074 Ry
>> ! total energy = -5826.90286726 Ry
>> ! total energy = -5826.90277784 Ry
>> ! total energy = -5826.90277004 Ry
>> ! total energy = -5826.90280628 Ry
>> ! total energy = -5826.90279298 Ry
>> ! total energy = -5826.90281586 Ry
>> ! total energy = -5826.90280415 Ry
>> ! total energy = -5826.90279967 Ry
>> ! total energy = -5826.90280453 Ry
>> ! total energy = -5826.90276695 Ry
>> ! total energy = -5826.90284224 Ry
>> ! total energy = -5826.90277980 Ry
>> ! total energy = -5826.90278741 Ry
>> ! total energy = -5826.90279177 Ry
>> ! total energy = -5826.90281300 Ry
>> ! total energy = -5826.90280767 Ry
>> ! total energy = -5826.90278998 Ry
>> ! total energy = -5826.90279369 Ry
>> ! total energy = -5826.90280084 Ry
>> ! total energy = -5826.90281114 Ry
>> ! total energy = -5826.90280239 Ry
>> ! total energy = -5826.90278483 Ry
>> ! total energy = -5826.90281486 Ry
>> ! total energy = -5826.90280174 Ry
>> ! total energy = -5826.90281638 Ry
>>
>>
>> *INPUT file:*
>>
>> &CONTROL
>> calculation = 'scf' ,
>> restart_mode = 'from_scratch' ,
>> outdir = 'tmp' ,
>> pseudo_dir = '../../psps/' ,
>> prefix = 'scf' ,
>> verbosity = 'high',
>> /
>> &SYSTEM
>> ibrav = 0,
>> nat = 511,
>> ntyp = 2,
>> ecutwfc = 80,
>> tot_charge = -1.000000,
>> ! nbnd = 1024,
>> nspin = 2,
>> tot_magnetization = 2,
>> !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
>> ! Hybrid setup
>> !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
>> input_dft = hse,
>> nqx1 = 1, nqx2 = 1, nqx3 = 1,
>> screening_parameter = 0.2,
>> exx_fraction = 0.25,
>> ecutfock = 160,
>> localization_thr = 0.004
>> /
>> &ELECTRONS
>> adaptive_thr=.true.,
>> conv_thr = 0.5D-6 ,
>> /
>> &IONS
>> /
>> CELL_PARAMETERS bohr
>> 27.0695068326712840 0.0000000000000000 0.0000000000000000
>> 0.0000000000000000 27.0695068326712840 0.0000000000000000
>> 0.0000000000000000 0.0000000000000000 27.0695068326712840
>> ATOMIC_SPECIES
>> C 12.01070 C_ONCV_PBE-1.0.upf
>> N 14.00670 N_ONCV_PBE-1.0.upf
>> ATOMIC_POSITIONS crystal
>> C -0.000009344 -0.000009344 -0.000009344
>> C 0.249984570 -0.000285066 -0.000285066
>> C 0.499962799 0.000086616 0.000086616
>> C 0.749977638 0.000010648 0.000010648
>> C -0.000285066 0.249984570 -0.000285066
>> C 0.249960195 0.249960195 0.000025154
>> C 0.499678262 0.250091531 0.000381581
>> C 0.749978740 0.249996631 0.000017491
>> C 0.000086616 0.499962799 0.000086616
>> C 0.250091531 0.499678262 0.000381581
>> C 0.499977111 0.499977111 -0.000013400
>> C 0.750014266 0.499986856 0.000008923
>> C 0.000010648 0.749977638 0.000010648
>> C 0.249996631 0.749978740 0.000017491
>> C 0.499986856 0.750014266 0.000008923
>> C 0.749993268 0.749993268 0.000005884
>> C -0.000285066 -0.000285066 0.249984570
>> C 0.249960195 0.000025154 0.249960195
>> C 0.499678262 0.000381581 0.250091531
>> C 0.749978740 0.000017491 0.249996631
>> C 0.000025154 0.249960195 0.249960195
>> N 0.243284392 0.243284392 0.243284392
>> C 0.499432354 0.250383641 0.250383641
>> C 0.749958723 0.250000747 0.250000747
>> C 0.000381581 0.499678262 0.250091531
>> C 0.250383641 0.499432354 0.250383641
>> C 0.500785429 0.500785429 0.250343461
>> C 0.749991225 0.499977359 0.250014066
>> C 0.000017491 0.749978740 0.249996631
>> C 0.250000747 0.749958723 0.250000747
>> C 0.499977359 0.749991225 0.250014066
>> C 0.750060370 0.750060370 0.250026002
>> C 0.000086616 0.000086616 0.499962799
>> C 0.250091531 0.000381581 0.499678262
>> C 0.499977111 -0.000013400 0.499977111
>> C 0.750014266 0.000008923 0.499986856
>> C 0.000381581 0.250091531 0.499678262
>> C 0.250383641 0.250383641 0.499432354
>> C 0.500785429 0.250343461 0.500785429
>> C 0.749991225 0.250014066 0.499977359
>> C -0.000013400 0.499977111 0.499977111
>> C 0.250343461 0.500785429 0.500785429
>> C 0.499897273 0.499897273 0.499897273
>> C 0.750020385 0.500005144 0.500005144
>> C 0.000008923 0.750014266 0.499986856
>> C 0.250014066 0.749991225 0.499977359
>> C 0.500005144 0.750020385 0.500005144
>> C 0.749990003 0.749990003 0.499996055
>> C 0.000010648 0.000010648 0.749977638
>> C 0.249996631 0.000017491 0.749978740
>> C 0.499986856 0.000008923 0.750014266
>> C 0.749993268 0.000005884 0.749993268
>> C 0.000017491 0.249996631 0.749978740
>> C 0.250000747 0.250000747 0.749958723
>> C 0.499977359 0.250014066 0.749991225
>> C 0.750060370 0.250026002 0.750060370
>> C 0.000008923 0.499986856 0.750014266
>> C 0.250014066 0.499977359 0.749991225
>> C 0.500005144 0.500005144 0.750020385
>> C 0.749990003 0.499996055 0.749990003
>> C 0.000005884 0.749993268 0.749993268
>> C 0.250026002 0.750060370 0.750060370
>> C 0.499996055 0.749990003 0.749990003
>> C 0.749998608 0.749998608 0.749998608
>> C 0.124860201 0.124860201 -0.000302809
>> C 0.374861101 0.125036163 0.000153045
>> C 0.624871866 0.125040374 0.000113755
>> C 0.874943574 0.124997635 -0.000025429
>> C 0.125036163 0.374861101 0.000153045
>> C 0.374962784 0.374962784 0.000212227
>> C 0.625112219 0.374947631 -0.000125445
>> C 0.875029587 0.374992878 0.000033906
>> C 0.125040374 0.624871866 0.000113755
>> C 0.374947631 0.625112219 -0.000125445
>> C 0.624971869 0.624971869 0.000032574
>> C 0.875008354 0.624993803 0.000004896
>> C 0.124997635 0.874943574 -0.000025429
>> C 0.374992878 0.875029587 0.000033906
>> C 0.624993803 0.875008354 0.000004896
>> C 0.875001470 0.875001470 0.000005863
>> C 0.123920077 0.123920077 0.249677171
>> C 0.373786025 0.126259515 0.250617672
>> C 0.624871788 0.125070872 0.250021893
>> C 0.875000161 0.125014218 0.250010254
>> C 0.126259515 0.373786025 0.250617672
>> C 0.379865325 0.379865325 0.246967038
>> C 0.624903720 0.374979647 0.250061506
>> C 0.875053792 0.374996698 0.250010055
>> C 0.125070872 0.624871788 0.250021893
>> C 0.374979647 0.624903720 0.250061506
>> C 0.625265314 0.625265314 0.250061972
>> C 0.875089418 0.624910732 0.250011582
>> C 0.125014218 0.875000161 0.250010254
>> C 0.374996698 0.875053792 0.250010055
>> C 0.624910732 0.875089418 0.250011582
>> C 0.874955759 0.874955759 0.250015286
>> C 0.125356687 0.125356687 0.499577683
>> C 0.374823634 0.124665389 0.500372851
>> C 0.625045175 0.125026374 0.499975579
>> C 0.875059513 0.125021117 0.499963495
>> C 0.124665389 0.374823634 0.500372851
>> C 0.375012551 0.375012551 0.499798652
>> C 0.625031415 0.375026758 0.500049456
>> C 0.875068163 0.374983384 0.499965748
>> C 0.125026374 0.625045175 0.499975579
>> C 0.375026758 0.625031415 0.500049456
>> C 0.624955241 0.624955241 0.499984967
>> C 0.874997142 0.624997351 0.499995411
>> C 0.125021117 0.875059513 0.499963495
>> C 0.374983384 0.875068163 0.499965748
>> C 0.624997351 0.874997142 0.499995411
>> C 0.875012835 0.875012835 0.499993087
>> C 0.125006487 0.125006487 0.749975698
>> C 0.374981181 0.125024697 0.749972140
>> C 0.624987833 0.125006974 0.750026475
>> C 0.875017210 0.125009086 0.749973820
>> C 0.125024697 0.374981181 0.749972140
>> C 0.374998388 0.374998388 0.749976553
>> C 0.625006759 0.375006869 0.750025636
>> C 0.874979755 0.374984056 0.750033111
>> C 0.125006974 0.624987833 0.750026475
>> C 0.375006869 0.625006759 0.750025636
>> C 0.624995150 0.624995150 0.749992025
>> C 0.875005445 0.624995646 0.749993709
>> C 0.125009086 0.875017210 0.749973820
>> C 0.374984056 0.874979755 0.750033111
>> C 0.624995646 0.875005445 0.749993709
>> C 0.875000618 0.875000618 0.749998788
>> C -0.000302809 0.124860201 0.124860201
>> C 0.249677171 0.123920077 0.123920077
>> C 0.499577683 0.125356687 0.125356687
>> C 0.749975698 0.125006487 0.125006487
>> C 0.000153045 0.374861101 0.125036163
>> C 0.250617672 0.373786025 0.126259515
>> C 0.500372851 0.374823634 0.124665389
>> C 0.749972140 0.374981181 0.125024697
>> C 0.000113755 0.624871866 0.125040374
>> C 0.250021893 0.624871788 0.125070872
>> C 0.499975579 0.625045175 0.125026374
>> C 0.750026475 0.624987833 0.125006974
>> C -0.000025429 0.874943574 0.124997635
>> C 0.250010254 0.875000161 0.125014218
>> C 0.499963495 0.875059513 0.125021117
>> C 0.749973820 0.875017210 0.125009086
>> C 0.000153045 0.125036163 0.374861101
>> C 0.250617672 0.126259515 0.373786025
>> C 0.500372851 0.124665389 0.374823634
>> C 0.749972140 0.125024697 0.374981181
>> C 0.000212227 0.374962784 0.374962784
>> C 0.246967038 0.379865325 0.379865325
>> C 0.499798652 0.375012551 0.375012551
>> C 0.749976553 0.374998388 0.374998388
>> C -0.000125445 0.625112219 0.374947631
>> C 0.250061506 0.624903720 0.374979647
>> C 0.500049456 0.625031415 0.375026758
>> C 0.750025636 0.625006759 0.375006869
>> C 0.000033906 0.875029587 0.374992878
>> C 0.250010055 0.875053792 0.374996698
>> C 0.499965748 0.875068163 0.374983384
>> C 0.750033111 0.874979755 0.374984056
>> C 0.000113755 0.125040374 0.624871866
>> C 0.250021893 0.125070872 0.624871788
>> C 0.499975579 0.125026374 0.625045175
>> C 0.750026475 0.125006974 0.624987833
>> C -0.000125445 0.374947631 0.625112219
>> C 0.250061506 0.374979647 0.624903720
>> C 0.500049456 0.375026758 0.625031415
>> C 0.750025636 0.375006869 0.625006759
>> C 0.000032574 0.624971869 0.624971869
>> C 0.250061972 0.625265314 0.625265314
>> C 0.499984967 0.624955241 0.624955241
>> C 0.749992025 0.624995150 0.624995150
>> C 0.000004896 0.875008354 0.624993803
>> C 0.250011582 0.875089418 0.624910732
>> C 0.499995411 0.874997142 0.624997351
>> C 0.749993709 0.875005445 0.624995646
>> C -0.000025429 0.124997635 0.874943574
>> C 0.250010254 0.125014218 0.875000161
>> C 0.499963495 0.125021117 0.875059513
>> C 0.749973820 0.125009086 0.875017210
>> C 0.000033906 0.374992878 0.875029587
>> C 0.250010055 0.374996698 0.875053792
>> C 0.499965748 0.374983384 0.875068163
>> C 0.750033111 0.374984056 0.874979755
>> C 0.000004896 0.624993803 0.875008354
>> C 0.250011582 0.624910732 0.875089418
>> C 0.499995411 0.624997351 0.874997142
>> C 0.749993709 0.624995646 0.875005445
>> C 0.000005863 0.875001470 0.875001470
>> C 0.250015286 0.874955759 0.874955759
>> C 0.499993087 0.875012835 0.875012835
>> C 0.749998788 0.875000618 0.875000618
>> C 0.124860201 -0.000302809 0.124860201
>> C 0.374861101 0.000153045 0.125036163
>> C 0.624871866 0.000113755 0.125040374
>> C 0.874943574 -0.000025429 0.124997635
>> C 0.123920077 0.249677171 0.123920077
>> C 0.373786025 0.250617672 0.126259515
>> C 0.624871788 0.250021893 0.125070872
>> C 0.875000161 0.250010254 0.125014218
>> C 0.125356687 0.499577683 0.125356687
>> C 0.374823634 0.500372851 0.124665389
>> C 0.625045175 0.499975579 0.125026374
>> C 0.875059513 0.499963495 0.125021117
>> C 0.125006487 0.749975698 0.125006487
>> C 0.374981181 0.749972140 0.125024697
>> C 0.624987833 0.750026475 0.125006974
>> C 0.875017210 0.749973820 0.125009086
>> C 0.125036163 0.000153045 0.374861101
>> C 0.374962784 0.000212227 0.374962784
>> C 0.625112219 -0.000125445 0.374947631
>> C 0.875029587 0.000033906 0.374992878
>> C 0.126259515 0.250617672 0.373786025
>> C 0.379865325 0.246967038 0.379865325
>> C 0.624903720 0.250061506 0.374979647
>> C 0.875053792 0.250010055 0.374996698
>> C 0.124665389 0.500372851 0.374823634
>> C 0.375012551 0.499798652 0.375012551
>> C 0.625031415 0.500049456 0.375026758
>> C 0.875068163 0.499965748 0.374983384
>> C 0.125024697 0.749972140 0.374981181
>> C 0.374998388 0.749976553 0.374998388
>> C 0.625006759 0.750025636 0.375006869
>> C 0.874979755 0.750033111 0.374984056
>> C 0.125040374 0.000113755 0.624871866
>> C 0.374947631 -0.000125445 0.625112219
>> C 0.624971869 0.000032574 0.624971869
>> C 0.875008354 0.000004896 0.624993803
>> C 0.125070872 0.250021893 0.624871788
>> C 0.374979647 0.250061506 0.624903720
>> C 0.625265314 0.250061972 0.625265314
>> C 0.875089418 0.250011582 0.624910732
>> C 0.125026374 0.499975579 0.625045175
>> C 0.375026758 0.500049456 0.625031415
>> C 0.624955241 0.499984967 0.624955241
>> C 0.874997142 0.499995411 0.624997351
>> C 0.125006974 0.750026475 0.624987833
>> C 0.375006869 0.750025636 0.625006759
>> C 0.624995150 0.749992025 0.624995150
>> C 0.875005445 0.749993709 0.624995646
>> C 0.124997635 -0.000025429 0.874943574
>> C 0.374992878 0.000033906 0.875029587
>> C 0.624993803 0.000004896 0.875008354
>> C 0.875001470 0.000005863 0.875001470
>> C 0.125014218 0.250010254 0.875000161
>> C 0.374996698 0.250010055 0.875053792
>> C 0.624910732 0.250011582 0.875089418
>> C 0.874955759 0.250015286 0.874955759
>> C 0.125021117 0.499963495 0.875059513
>> C 0.374983384 0.499965748 0.875068163
>> C 0.624997351 0.499995411 0.874997142
>> C 0.875012835 0.499993087 0.875012835
>> C 0.125009086 0.749973820 0.875017210
>> C 0.374984056 0.750033111 0.874979755
>> C 0.624995646 0.749993709 0.875005445
>> C 0.875000618 0.749998788 0.875000618
>> C 0.062422250 0.062422250 0.062422250
>> C 0.312287148 0.062031201 0.062031201
>> C 0.562264251 0.062683341 0.062683341
>> C 0.812470102 0.062497707 0.062497707
>> C 0.062031201 0.312287148 0.062031201
>> C 0.312444487 0.312444487 0.062940136
>> C 0.562644585 0.312605218 0.062383257
>> C 0.812494351 0.312506302 0.062531392
>> C 0.062683341 0.562264251 0.062683341
>> C 0.312605218 0.562644585 0.062383257
>> C 0.562469343 0.562469343 0.062542263
>> C 0.812530821 0.562493621 0.062506465
>> C 0.062497707 0.812470102 0.062497707
>> C 0.312506302 0.812494351 0.062531392
>> C 0.562493621 0.812530821 0.062506465
>> C 0.812497186 0.812497186 0.062503513
>> C 0.062031201 0.062031201 0.312287148
>> C 0.312444487 0.062940136 0.312444487
>> C 0.562644585 0.062383257 0.312605218
>> C 0.812494351 0.062531392 0.312506302
>> C 0.062940136 0.312444487 0.312444487
>> C 0.562186090 0.312612422 0.312612422
>> C 0.812504767 0.312503163 0.312503163
>> C 0.062383257 0.562644585 0.312605218
>> C 0.312612422 0.562186090 0.312612422
>> C 0.562961640 0.562961640 0.312436778
>> C 0.812531355 0.562458173 0.312498513
>> C 0.062531392 0.812494351 0.312506302
>> C 0.312503163 0.812504767 0.312503163
>> C 0.562458173 0.812531355 0.312498513
>> C 0.812510426 0.812510426 0.312496121
>> C 0.062683341 0.062683341 0.562264251
>> C 0.312605218 0.062383257 0.562644585
>> C 0.562469343 0.062542263 0.562469343
>> C 0.812530821 0.062506465 0.562493621
>> C 0.062383257 0.312605218 0.562644585
>> C 0.312612422 0.312612422 0.562186090
>> C 0.562961640 0.312436778 0.562961640
>> C 0.812531355 0.312498513 0.562458173
>> C 0.062542263 0.562469343 0.562469343
>> C 0.312436778 0.562961640 0.562961640
>> C 0.562403474 0.562403474 0.562403474
>> C 0.812498575 0.562498737 0.562498737
>> C 0.062506465 0.812530821 0.562493621
>> C 0.312498513 0.812531355 0.562458173
>> C 0.562498737 0.812498575 0.562498737
>> C 0.812498106 0.812498106 0.562497120
>> C 0.062497707 0.062497707 0.812470102
>> C 0.312506302 0.062531392 0.812494351
>> C 0.562493621 0.062506465 0.812530821
>> C 0.812497186 0.062503513 0.812497186
>> C 0.062531392 0.312506302 0.812494351
>> C 0.312503163 0.312503163 0.812504767
>> C 0.562458173 0.312498513 0.812531355
>> C 0.812510426 0.312496121 0.812510426
>> C 0.062506465 0.562493621 0.812530821
>> C 0.312498513 0.562458173 0.812531355
>> C 0.562498737 0.562498737 0.812498575
>> C 0.812498106 0.562497120 0.812498106
>> C 0.062503513 0.812497186 0.812497186
>> C 0.312496121 0.812510426 0.812510426
>> C 0.562497120 0.812498106 0.812498106
>> C 0.812499593 0.812499593 0.812499593
>> C 0.187137428 0.187137428 0.061909510
>> C 0.436763767 0.187717264 0.063315396
>> C 0.687422031 0.187522154 0.062581374
>> C 0.937348984 0.187459465 0.062395240
>> C 0.187717264 0.436763767 0.063315396
>> C 0.437526176 0.437526176 0.062537974
>> C 0.687524323 0.437500507 0.062479795
>> C 0.937600789 0.437476385 0.062599841
>> C 0.187522154 0.687422031 0.062581374
>> C 0.437500507 0.687524323 0.062479795
>> C 0.687490699 0.687490699 0.062508463
>> C 0.937539985 0.687447099 0.062513585
>> C 0.187459465 0.937348984 0.062395240
>> C 0.437476385 0.937600789 0.062599841
>> C 0.687447099 0.937539985 0.062513585
>> C 0.937494812 0.937494812 0.062502076
>> C 0.187478878 0.187478878 0.309302885
>> C 0.436745693 0.188674556 0.313334814
>> C 0.687409758 0.187550483 0.312511710
>> C 0.937562536 0.187539278 0.312484380
>> C 0.188674556 0.436745693 0.313334814
>> C 0.437583477 0.437583477 0.312082479
>> C 0.687447178 0.437479223 0.312503218
>> C 0.937675651 0.437398827 0.312509036
>> C 0.187550483 0.687409758 0.312511710
>> C 0.437479223 0.687447178 0.312503218
>> C 0.687634332 0.687634332 0.312471943
>> C 0.937452148 0.687547291 0.312521594
>> C 0.187539278 0.937562536 0.312484380
>> C 0.437398827 0.937675651 0.312509036
>> C 0.687547291 0.937452148 0.312521594
>> C 0.937389845 0.937389845 0.312472224
>> C 0.187842483 0.187842483 0.562088030
>> C 0.437588054 0.187546884 0.562579044
>> C 0.687555665 0.187500385 0.562543477
>> C 0.937713670 0.187511866 0.562280474
>> C 0.187546884 0.437588054 0.562579044
>> C 0.437377251 0.437377251 0.562367126
>> C 0.687503398 0.437492384 0.562461928
>> C 0.937485918 0.437504117 0.562521808
>> C 0.187500385 0.687555665 0.562543477
>> C 0.437492384 0.687503398 0.562461928
>> C 0.687472437 0.687472437 0.562487532
>> C 0.937513310 0.687490949 0.562493853
>> C 0.187511866 0.937713670 0.562280474
>> C 0.437504117 0.937485918 0.562521808
>> C 0.687490949 0.937513310 0.562493853
>> C 0.937528390 0.937528390 0.562492184
>> C 0.187517624 0.187517624 0.812487682
>> C 0.437489342 0.187516807 0.812511954
>> C 0.687464924 0.187490895 0.812551315
>> C 0.937498643 0.187496329 0.812468949
>> C 0.187516807 0.437489342 0.812511954
>> C 0.437479489 0.437479489 0.812527809
>> C 0.687497565 0.437504251 0.812499036
>> C 0.937520822 0.437505196 0.812523170
>> C 0.187490895 0.687464924 0.812551315
>> C 0.437504251 0.687497565 0.812499036
>> C 0.687495485 0.687495485 0.812497098
>> C 0.937502208 0.687497860 0.812499532
>> C 0.187496329 0.937498643 0.812468949
>> C 0.437505196 0.937520822 0.812523170
>> C 0.687497860 0.937502208 0.812499532
>> C 0.937504454 0.937504454 0.812495438
>> C 0.187137428 0.061909510 0.187137428
>> C 0.436763767 0.063315396 0.187717264
>> C 0.687422031 0.062581374 0.187522154
>> C 0.937348984 0.062395240 0.187459465
>> C 0.187478878 0.309302885 0.187478878
>> C 0.436745693 0.313334814 0.188674556
>> C 0.687409758 0.312511710 0.187550483
>> C 0.937562536 0.312484380 0.187539278
>> C 0.187842483 0.562088030 0.187842483
>> C 0.437588054 0.562579044 0.187546884
>> C 0.687555665 0.562543477 0.187500385
>> C 0.937713670 0.562280474 0.187511866
>> C 0.187517624 0.812487682 0.187517624
>> C 0.437489342 0.812511954 0.187516807
>> C 0.687464924 0.812551315 0.187490895
>> C 0.937498643 0.812468949 0.187496329
>> C 0.187717264 0.063315396 0.436763767
>> C 0.437526176 0.062537974 0.437526176
>> C 0.687524323 0.062479795 0.437500507
>> C 0.937600789 0.062599841 0.437476385
>> C 0.188674556 0.313334814 0.436745693
>> C 0.437583477 0.312082479 0.437583477
>> C 0.687447178 0.312503218 0.437479223
>> C 0.937675651 0.312509036 0.437398827
>> C 0.187546884 0.562579044 0.437588054
>> C 0.437377251 0.562367126 0.437377251
>> C 0.687503398 0.562461928 0.437492384
>> C 0.937485918 0.562521808 0.437504117
>> C 0.187516807 0.812511954 0.437489342
>> C 0.437479489 0.812527809 0.437479489
>> C 0.687497565 0.812499036 0.437504251
>> C 0.937520822 0.812523170 0.437505196
>> C 0.187522154 0.062581374 0.687422031
>> C 0.437500507 0.062479795 0.687524323
>> C 0.687490699 0.062508463 0.687490699
>> C 0.937539985 0.062513585 0.687447099
>> C 0.187550483 0.312511710 0.687409758
>> C 0.437479223 0.312503218 0.687447178
>> C 0.687634332 0.312471943 0.687634332
>> C 0.937452148 0.312521594 0.687547291
>> C 0.187500385 0.562543477 0.687555665
>> C 0.437492384 0.562461928 0.687503398
>> C 0.687472437 0.562487532 0.687472437
>> C 0.937513310 0.562493853 0.687490949
>> C 0.187490895 0.812551315 0.687464924
>> C 0.437504251 0.812499036 0.687497565
>> C 0.687495485 0.812497098 0.687495485
>> C 0.937502208 0.812499532 0.687497860
>> C 0.187459465 0.062395240 0.937348984
>> C 0.437476385 0.062599841 0.937600789
>> C 0.687447099 0.062513585 0.937539985
>> C 0.937494812 0.062502076 0.937494812
>> C 0.187539278 0.312484380 0.937562536
>> C 0.437398827 0.312509036 0.937675651
>> C 0.687547291 0.312521594 0.937452148
>> C 0.937389845 0.312472224 0.937389845
>> C 0.187511866 0.562280474 0.937713670
>> C 0.437504117 0.562521808 0.937485918
>> C 0.687490949 0.562493853 0.937513310
>> C 0.937528390 0.562492184 0.937528390
>> C 0.187496329 0.812468949 0.937498643
>> C 0.437505196 0.812523170 0.937520822
>> C 0.687497860 0.812499532 0.937502208
>> C 0.937504454 0.812495438 0.937504454
>> C 0.061909510 0.187137428 0.187137428
>> C 0.309302885 0.187478878 0.187478878
>> C 0.562088030 0.187842483 0.187842483
>> C 0.812487682 0.187517624 0.187517624
>> C 0.063315396 0.436763767 0.187717264
>> C 0.313334814 0.436745693 0.188674556
>> C 0.562579044 0.437588054 0.187546884
>> C 0.812511954 0.437489342 0.187516807
>> C 0.062581374 0.687422031 0.187522154
>> C 0.312511710 0.687409758 0.187550483
>> C 0.562543477 0.687555665 0.187500385
>> C 0.812551315 0.687464924 0.187490895
>> C 0.062395240 0.937348984 0.187459465
>> C 0.312484380 0.937562536 0.187539278
>> C 0.562280474 0.937713670 0.187511866
>> C 0.812468949 0.937498643 0.187496329
>> C 0.063315396 0.187717264 0.436763767
>> C 0.313334814 0.188674556 0.436745693
>> C 0.562579044 0.187546884 0.437588054
>> C 0.812511954 0.187516807 0.437489342
>> C 0.062537974 0.437526176 0.437526176
>> C 0.312082479 0.437583477 0.437583477
>> C 0.562367126 0.437377251 0.437377251
>> C 0.812527809 0.437479489 0.437479489
>> C 0.062479795 0.687524323 0.437500507
>> C 0.312503218 0.687447178 0.437479223
>> C 0.562461928 0.687503398 0.437492384
>> C 0.812499036 0.687497565 0.437504251
>> C 0.062599841 0.937600789 0.437476385
>> C 0.312509036 0.937675651 0.437398827
>> C 0.562521808 0.937485918 0.437504117
>> C 0.812523170 0.937520822 0.437505196
>> C 0.062581374 0.187522154 0.687422031
>> C 0.312511710 0.187550483 0.687409758
>> C 0.562543477 0.187500385 0.687555665
>> C 0.812551315 0.187490895 0.687464924
>> C 0.062479795 0.437500507 0.687524323
>> C 0.312503218 0.437479223 0.687447178
>> C 0.562461928 0.437492384 0.687503398
>> C 0.812499036 0.437504251 0.687497565
>> C 0.062508463 0.687490699 0.687490699
>> C 0.312471943 0.687634332 0.687634332
>> C 0.562487532 0.687472437 0.687472437
>> C 0.812497098 0.687495485 0.687495485
>> C 0.062513585 0.937539985 0.687447099
>> C 0.312521594 0.937452148 0.687547291
>> C 0.562493853 0.937513310 0.687490949
>> C 0.812499532 0.937502208 0.687497860
>> C 0.062395240 0.187459465 0.937348984
>> C 0.312484380 0.187539278 0.937562536
>> C 0.562280474 0.187511866 0.937713670
>> C 0.812468949 0.187496329 0.937498643
>> C 0.062599841 0.437476385 0.937600789
>> C 0.312509036 0.437398827 0.937675651
>> C 0.562521808 0.437504117 0.937485918
>> C 0.812523170 0.437505196 0.937520822
>> C 0.062513585 0.687447099 0.937539985
>> C 0.312521594 0.687547291 0.937452148
>> C 0.562493853 0.687490949 0.937513310
>> C 0.812499532 0.687497860 0.937502208
>> C 0.062502076 0.937494812 0.937494812
>> C 0.312472224 0.937389845 0.937389845
>> C 0.562492184 0.937528390 0.937528390
>> C 0.812495438 0.937504454 0.937504454
>> K_POINTS gamma
>>
>>
>>
>> On Fri, May 10, 2019 at 4:21 PM Lukas Razinkovas <
>> lukas.razinkovas at ftmc.lt> wrote:
>>
>>> Thanks for response. I gonna try ground state and non fractional
>>> occupations and report results.
>>>
>>> Lukas
>>>
>>
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