[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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