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#!/bin/sh | ||
mkdir /scratch/anonymous | ||
mkdir /scratch/anonymous/outdir_Si100 | ||
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mpirun -np 12 ../qe-6.1_intel/bin/pw.x -inp si100.2_slab_relax.in > si100.2_slab_relax.out | ||
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rm -r /scratch/anonymous |
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&control | ||
calculation = 'relax', | ||
restart_mode='from_scratch', | ||
prefix='si', | ||
pseudo_dir = '/home/anonymous/download/SSSP_precision_pseudos', | ||
outdir='/scratch/anonymous/outdir_Si100' | ||
nstep=200 | ||
etot_conv_thr=5.0d-5 | ||
forc_conv_thr=5.0d-4 | ||
/ | ||
&system | ||
ibrav= 8, celldm(1) =29.2337482, celldm(2)=0.5, celldm(3) = 1.5, nat=56, ntyp=2, | ||
ecutwfc=30, | ||
ecutrho=120, | ||
occupations='smearing', smearing='gaussian', degauss=0.005 | ||
nosym = .true. | ||
/ | ||
&electrons | ||
electron_maxstep=120 | ||
mixing_beta = 0.7 | ||
conv_thr = 1.0d-7 | ||
/ | ||
&ions | ||
ion_dynamics="bfgs", | ||
/ | ||
ATOMIC_SPECIES | ||
Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF | ||
H 1.00784 H_ONCV_PBE-1.0.oncvpsp.upf | ||
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ATOMIC_POSITIONS (alat) | ||
H 0 -0.06755 -0.06755 0 0 0 | ||
H 0 0.06755 -0.06755 0 0 0 | ||
H 0.25 -0.06755 -0.06755 0 0 0 | ||
H 0.25 0.06755 -0.06755 0 0 0 | ||
H 0.25 0.18245 -0.06755 0 0 0 | ||
H 0.25 0.31755 -0.06755 0 0 0 | ||
H 0.5 0.18245 -0.06755 0 0 0 | ||
H 0.5 0.31755 -0.06755 0 0 0 | ||
H 0.75 0.18245 -0.06755 0 0 0 | ||
H 0.75 0.31755 -0.06755 0 0 0 | ||
H 0 0.18245 -0.06755 0 0 0 | ||
H 0 0.31755 -0.06755 0 0 0 | ||
H 0.5 -0.06755 -0.06755 0 0 0 | ||
H 0.5 0.06755 -0.06755 0 0 0 | ||
H 0.75 -0.06755 -0.06755 0 0 0 | ||
H 0.75 0.06755 -0.06755 0 0 0 | ||
Si 0 0 0 0 0 0 | ||
Si 0.25 0 0 0 0 0 | ||
Si 0 0.25 0 0 0 0 | ||
Si 0.25 0.25 0 0 0 0 | ||
Si 0.5 0 0 0 0 0 | ||
Si 0.75 0 0 0 0 0 | ||
Si 0.5 0.25 0 0 0 0 | ||
Si 0.75 0.25 0 0 0 0 | ||
Si 0.125 0 0.088388348 0 0 0 | ||
Si 0.375 0 0.088388348 0 0 0 | ||
Si 0.125 0.25 0.088388348 0 0 0 | ||
Si 0.375 0.25 0.088388348 0 0 0 | ||
Si 0.625 0 0.088388348 0 0 0 | ||
Si 0.875 0 0.088388348 0 0 0 | ||
Si 0.625 0.25 0.088388348 0 0 0 | ||
Si 0.875 0.25 0.088388348 0 0 0 | ||
Si 0.625 0.375 0.176776696 | ||
Si 0.125 0.125 0.176776696 | ||
Si 0.375 0.125 0.176776696 | ||
Si 0.375 0.375 0.176776696 | ||
Si 0.875 0.125 0.176776696 | ||
Si 0.875 0.375 0.176776696 | ||
Si 0.125 0.375 0.176776696 | ||
Si 0.625 0.125 0.176776696 | ||
Si 0.75 0.375 0.265165044 | ||
Si 0.25 0.125 0.265165044 | ||
Si 0.5 0.125 0.265165044 | ||
Si 0.5 0.375 0.265165044 | ||
Si 0 0.125 0.265165044 | ||
Si 0 0.375 0.265165044 | ||
Si 0.25 0.375 0.265165044 | ||
Si 0.75 0.125 0.265165044 | ||
Si 0.001 0 0.353553392 | ||
Si 0.249 0 0.353553392 | ||
Si 0.002 0.25 0.353553392 | ||
Si 0.248 0.25 0.353553392 | ||
Si 0.502 0 0.353553392 | ||
Si 0.749 0 0.353553392 | ||
Si 0.501 0.25 0.353553392 | ||
Si 0.747 0.25 0.353553392 | ||
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K_POINTS automatic | ||
2 4 1 0 0 0 |