Hi
It would be useful to have a look at the density of states that you get
for the computation without localization, the cell is large enough and
the eigenvalues at gamma should already give an indicative DOS.
Pietro
On 11/05/19 11:47, Lukas Razinkovas 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
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C 0.499678262 0.250091531 0.000381581
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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
<[email protected] <mailto:[email protected]>> wrote:
Thanks for response. I gonna try ground state and non fractional
occupations and report results.
Lukas
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_______________________________________________
Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
