[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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