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quantumNerd authored Jul 19, 2019
1 parent 0017a77 commit b376eeb
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7 changes: 7 additions & 0 deletions 11_Si_100_surface_reconstruction/run.sh
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#!/bin/sh
mkdir /scratch/anonymous
mkdir /scratch/anonymous/outdir_Si100

mpirun -np 12 ../qe-6.1_intel/bin/pw.x -inp si100.2_slab_relax.in > si100.2_slab_relax.out

rm -r /scratch/anonymous
89 changes: 89 additions & 0 deletions 11_Si_100_surface_reconstruction/si100.2_slab_relax.in
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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

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

K_POINTS automatic
2 4 1 0 0 0

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