From b376eeb0f9aa32663fae3c237f6bf7e871e659ff Mon Sep 17 00:00:00 2001 From: QuantumNerd <28456871+quantumNerd@users.noreply.github.com> Date: Fri, 19 Jul 2019 20:50:24 +0200 Subject: [PATCH] Add files via upload --- 11_Si_100_surface_reconstruction/run.sh | 7 ++ .../si100.2_slab_relax.in | 89 +++++++++++++++++++ 2 files changed, 96 insertions(+) create mode 100644 11_Si_100_surface_reconstruction/run.sh create mode 100644 11_Si_100_surface_reconstruction/si100.2_slab_relax.in diff --git a/11_Si_100_surface_reconstruction/run.sh b/11_Si_100_surface_reconstruction/run.sh new file mode 100644 index 0000000..9d15998 --- /dev/null +++ b/11_Si_100_surface_reconstruction/run.sh @@ -0,0 +1,7 @@ +#!/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 diff --git a/11_Si_100_surface_reconstruction/si100.2_slab_relax.in b/11_Si_100_surface_reconstruction/si100.2_slab_relax.in new file mode 100644 index 0000000..89e5743 --- /dev/null +++ b/11_Si_100_surface_reconstruction/si100.2_slab_relax.in @@ -0,0 +1,89 @@ +&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