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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