Dear Stephen,
is your problem due to memory allocations or to the time required to
reach convergence?
In the latter case, the only thing I notice at first sight is that your
cell has c >> a, so you may want to adjust the k points mesh
accordingly, by reducing the number of points along c*, unless you have
good reasons to avoid that. Anyway, that won't change the workload
dramatically.
Best regards,
Pietro
On 7/17/20 11:22 PM, Stephen Zhang wrote:
Hi Everyone,
I have a compound that has 56 atoms in the unit cell, and my computer
cannot really seem to handle the computation load. Is there any advice
anyone could give to lighten up the load? I've pasted my input file below.
&control
calculation = 'vc-relax'
prefix = 'TaCuO'
outdir = './outdir'
pseudo_dir = '/home/stephen/qe-6.5/SSSP_precision_pseudos'
etot_conv_thr = 1e-6
forc_conv_thr = 1e-5
/
&system
ibrav=4, celldm(1)=11.878282169945129, celldm(3)=3.25176929077,
nat=58, ntyp=3,
ecutwfc=30,
ecutrho=300,
occupations='smearing', smearing='gaussian', degauss=0.05,
/
&electrons
mixing_beta = 0.3
conv_thr=1e-9
/
&ions
/
&cell
cell_dofree='ibrav'
/
ATOMIC_SPECIES
Ta 180.94788 Ta.pbe-spfn-kjpaw_psl.1.0.0.UPF
Cu 63.546 Cu.pbe-dn-kjpaw_psl.1.0.0.UPF
O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal_b}
Ta 2.2697 -3.6193 7.0178
Ta 4.2692 0.1560 17.2376
Ta 1.1433 1.6683 17.2376
Ta 5.1424 -1.6683 7.0178
Ta 2.0165 -0.1560 7.0178
Ta 4.0160 3.6193 17.2376
Ta 4.0160 3.6193 13.4219
Ta 2.0165 -0.1560 3.2021
Ta 5.1424 -1.6683 3.2021
Ta 1.1433 1.6683 13.4219
Ta 4.2692 0.1560 13.4219
Ta 2.2697 -3.6193 3.2021
Ta 0.0000 0.0000 10.2198
Ta 0.0000 0.0000 0.0000
Cu 1.5714 -2.7218 10.2198
Cu 3.1429 0.0000 0.0000
Cu 1.5714 2.7218 0.0000
Cu 1.5714 2.7218 10.2198
Cu 3.1429 0.0000 10.2198
Cu 1.5714 -2.7218 0.0000
O 3.8377 3.4813 15.3298
O 2.0468 -0.3794 5.1099
O 4.9338 -1.5829 5.1099
O 1.3520 1.5829 15.3298
O 4.2389 0.3794 15.3298
O 2.4480 -3.4813 5.1099
O 0.0000 0.0000 6.8969
O 0.0000 0.0000 17.1168
O 0.0000 0.0000 13.5428
O 0.0000 0.0000 3.3229
O 3.9228 3.1567 7.0677
O 2.3704 -0.4680 17.2876
O 4.6952 -1.8189 17.2876
O 1.5905 1.8189 7.0677
O 3.9153 0.4680 7.0677
O 2.3629 -3.1567 17.2876
O 2.3629 -3.1567 13.3720
O 3.9153 0.4680 3.1521
O 1.5905 1.8189 3.1521
O 4.6952 -1.8189 13.3720
O 2.4490 -3.9369 1.1547
O 4.6339 0.1525 11.3745
O 0.9579 1.3542 11.3745
O 5.3278 -1.3542 1.1547
O 1.6518 -0.1525 1.1547
O 3.8367 3.9369 11.3745
O 3.8367 3.9369 19.2850
O 1.6518 -0.1525 9.0651
O 5.3278 -1.3542 9.0651
O 0.9579 1.3542 19.2850
O 4.6339 0.1525 19.2850
O 2.4490 -3.9369 9.0651
O 3.1429 -1.8145 2.8338
O 3.1429 1.8145 13.0536
O 3.1429 1.8145 17.6059
O 3.1429 -1.8145 7.3861
O 3.9228 3.1567 3.1521
O 2.3704 -0.4680 13.3720
K_POINTS (automatic)
8 8 8 0 0 0
Thanks,
Stephen
--
/University of California, Berkeley/
/Department of Letter and Sciences/
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