[QE-users] Very Complex Crystal?

[Stephen Zhang]

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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