[QE-users] Restart in hybrid HSE calculation

aleksandr.doma at yahoo.com aleksandr.doma at yahoo.com
Wed Apr 10 14:08:59 CEST 2024


Hi!
I did dft calculations with the hybrid HSE functional. The mail part of the input file is here:
&control    prefix =     'lkbo',    pseudo_dir='./'    outdir = './tmp'    calculation  = "scf"   /&system    A           = 8.49150B           = 11.1415C           = 12.6558ecutrho     = 480ecutwfc     = 60ibrav       = 8nat         = 104ntyp        = 4nbnd        = 320occupations = 'tetrahedra'input_dft='hse', nqx1 = 3, nqx2 = 2, nqx3 = 2,
/ &electronsmixing_beta = 0.5
 /
ATOMIC_SPECIES B3+ 10.8110 B.pbe-n-kjpaw_psl.0.1.UPF K1+ 39.0983 K.pbe-spn-kjpaw_psl.1.0.0.UPF O2- 15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF  Li 6.9410 Li.pbe-sl-kjpaw_psl.1.0.0.UPF 
ATOMIC_POSITIONS {angstrom}K1+     1.634019   1.375641   2.513315K1+     2.611731   9.765859   8.841215K1+     5.879769   4.195109  10.142485
................................................................................................................................K_POINTS {automatic} 6 4 4 0 0 0


In order to provide the necessary resources (primarily RAM), I set a walltime of 12 hours (the maximum available). During this time, only self-consistent calculations were made.... the output file ended with this:
  k =-0.5000-0.3811-0.3355 ( 63480 PWs)   bands (ev):
   -40.2074 -40.2074 -40.2074 -40.2074 -39.8136 -39.8136 -39.8136 -39.8136   -25.0246 -25.0246 -25.0246 -25.0246 -24.7741 -24.7741 -24.7741 -24.7741   -17.7752 -17.7752 -17.7752 -17.7752 -17.4711 -17.4711 -17.4711 -17.4711   -17.1362 -17.1362 -17.1362 -17.1362 -16.5958 -16.5958 -16.5958 -16.5958   -16.2415 -16.2415 -16.2415 -16.2415 -16.0495 -16.0495 -16.0495 -16.0495   -15.8145 -15.8145 -15.8145 -15.8145 -15.6181 -15.6181 -15.6181 -15.6181   -15.4151 -15.4151 -15.4151 -15.4151 -15.2465 -15.2465 -15.2465 -15.2465   -15.2143 -15.2143 -15.2143 -15.2143 -15.1745 -15.1745 -15.1745 -15.1745   -14.7186 -14.7186 -14.7186 -14.7186 -14.0298 -14.0298 -14.0298 -14.0298    -8.5758  -8.5758  -8.5758  -8.5758  -8.5494  -8.5494  -8.5494  -8.5494    -8.4877  -8.4877  -8.4877  -8.4877  -8.3338  -8.3338  -8.3338  -8.3338    -8.3044  -8.3044  -8.3044  -8.3044  -8.2670  -8.2670  -8.2670  -8.2670    -6.0841  -6.0841  -6.0841  -6.0841  -5.8829  -5.8829  -5.8829  -5.8829    -5.6034  -5.6034  -5.6034  -5.6034  -5.1035  -5.1035  -5.1034  -5.1034    -4.6032  -4.6032  -4.6032  -4.6032  -4.2454  -4.2454  -4.2454  -4.2454    -4.0476  -4.0476  -4.0476  -4.0476  -3.8141  -3.8141  -3.8141  -3.8141    -3.5191  -3.5191  -3.5191  -3.5191  -3.1688  -3.1688  -3.1688  -3.1688    -2.8103  -2.8103  -2.8103  -2.8103  -2.5451  -2.5451  -2.5451  -2.5451    -2.3255  -2.3255  -2.3255  -2.3255  -2.0994  -2.0994  -2.0994  -2.0994    -2.0127  -2.0127  -2.0127  -2.0127  -1.8472  -1.8472  -1.8472  -1.8472    -1.6640  -1.6640  -1.6640  -1.6640  -1.2849  -1.2849  -1.2849  -1.2849    -0.9584  -0.9584  -0.9584  -0.9584  -0.5666  -0.5666  -0.5666  -0.5666    -0.4752  -0.4752  -0.4752  -0.4752  -0.1894  -0.1894  -0.1894  -0.1894    -0.0546  -0.0546  -0.0546  -0.0546   0.4020   0.4020   0.4021   0.4021     0.5736   0.5736   0.5736   0.5736   0.6209   0.6209   0.6209   0.6209     0.7237   0.7237   0.7237   0.7237   0.8574   0.8574   0.8574   0.8574     0.9494   0.9494   0.9494   0.9494   1.0333   1.0333   1.0333   1.0333     1.1146   1.1146   1.1146   1.1146   1.1520   1.1520   1.1520   1.1520     1.2932   1.2932   1.2932   1.2932   1.3902   1.3902   1.3902   1.3902     1.4360   1.4360   1.4360   1.4360   1.5876   1.5876   1.5876   1.5876     1.6916   1.6916   1.6916   1.6916   1.7709   1.7709   1.7709   1.7709     1.9443   1.9443   1.9443   1.9443   2.1543   2.1543   2.1543   2.1543     2.4438   2.4438   2.4438   2.4438   2.4933   2.4933   2.4933   2.4933     8.8739   8.8739   8.8739   8.8739   9.0619   9.0619   9.0619   9.0619     9.2578   9.2578   9.2578   9.2578   9.6131   9.6131   9.6131   9.6131     9.8197   9.8197   9.8197   9.8197  10.0460  10.0460  10.0460  10.0460    10.5061  10.5061  10.5061  10.5061  11.0164  11.0164  11.0164  11.0164    11.2186  11.2187  11.2187  11.2187  11.4402  11.4402  11.4402  11.4402    11.6986  11.6986  11.6986  11.6986  11.8813  11.8813  11.8813  11.8813    12.1292  12.1292  12.1293  12.1294  12.3604  12.3614  12.3633  12.3666
     the Fermi energy is     2.5553 ev
!    total energy              =   -3569.17632732 Ry     estimated scf accuracy    <       0.00000030 Ry
     convergence has been achieved in  18 iterations
     Using ACE for calculation of exact exchange
     EXX grid:   507361 G-vectors     FFT dimensions: (  80, 108, 120)     ACE projected onto   320 (nbndproj) and applied to   320 (nbnd) bandsforrtl: error (78): process killed (SIGTERM)Image              PC                Routine            Line        Source             libpthread-2.28.s  00001540000BDCF0  Unknown               Unknown  Unknown


Please write if possible:
1) use the obtained result (for example, charge-density.dat) to run the same calculation? How to do this and will it help to perform the calculation with the same resources (140 cores, 5 TB RAM)? 2) simplify the input file to speed up the calculation (or reduce the required resources)
Thanks in advance,Alex

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