[QE-users] L - ACE scf loop Infinite
Lukas Razinkovas
lukas.razinkovas at ftmc.lt
Sat May 11 11:47:43 CEST 2019
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
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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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