[QE-users] Restart in hybrid HSE calculation
Paolo Giannozzi
paolo.giannozzi at uniud.it
Wed Apr 10 22:26:15 CEST 2024
I am afraid that:
high cutoff + many k-points + hybrid functionals + PAW = an enormous
amount of time
Paolo
On 10/04/2024 14:08, aleksandr.doma--- via users wrote:
> 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 = 8.49150
> B = 11.1415
> C = 12.6558
> ecutrho = 480
> ecutwfc = 60
> ibrav = 8
> nat = 104
> ntyp = 4
> nbnd = 320
> occupations = 'tetrahedra'
> input_dft='hse', nqx1 = 3, nqx2 = 2, nqx3 = 2,
>
> /
> &electrons
> mixing_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 2.513315
> K1+ 2.611731 9.765859 8.841215
> K1+ 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) bands
> forrtl: 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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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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