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run.sh
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run.sh
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#!/bin/bash
#SBATCH --nodes 1
#SBATCH --tasks-per-node 96
#SBATCH --partition standard96
#SBATCH --time 12:00:00
echo 'Probably this script will not work out of the box on your system.'
echo 'Please only run selected parts manually, e.g., just the plotting.'
exit
module load anaconda3 texlive intel impi
export SLURM_CPU_BIND=none
cd $SLURM_SUBMIT_DIR
nc=${SLURM_CPUS_ON_NODE:-16}
np=16
nt=$((nc/np))
cd dft
echo 'Using normconserving pseudopotentials from PseudoDojo'
echo '[1] van Setten et al., Comput. Phys. Commun. 226, 39 (2018)'
echo '[2] Hamann, Phys. Rev. B 88, 085117 (2013)'
url=http://www.pseudo-dojo.org/pseudos/nc-sr-04_pbe_standard
for pp in Nb.upf S.upf
do
test -e $pp || (wget $url/$pp.gz && gunzip $pp)
done
source elphmodenv 1
mpirun pw.x -nk $np < scf.in > scf.out
mpirun ph.x -nk $np < ph.in > ph.out
ph2epw
mpirun pw.x -nk $np < nscf.in > nscf.out
mpirun epw.x -nk $nc < epw.in > epw.out
cd ..
mkdir -p xyz
source elphmodenv $nt
for phase in t1 t2 t1p t2p hexagons stars
do
mpirun -n $np python3 cdw_relax.py $phase
done
mkdir -p model
mpirun -n $np python3 change_smearing.py
mpirun -n $np python3 change_doping.py
mpirun -n $np python3 change_scaling.py
source elphmodenv 1
for zoom in 0 1
do
mpirun python3 compute_dos.py "model/scaling+0.0" $zoom 0
for phase in t1 t1p t2p hexagons
do
for scaling in 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9
do
mpirun python3 compute_dos.py "model/scaling+"$scaling"_"$phase $zoom 0
done
mpirun python3 compute_dos.py "model/smearing+0.0050_"$phase $zoom 0
done
done
for phase in t1 t1p t2p hexagons
do
mpirun python3 compute_a2f.py "model/smearing+0.0050_"$phase 0
done
for doping in -0.02 -0.01 +0.01 +0.02
do
mpirun python3 compute_dos.py "model/doping"$doping"_t1" 1 0
mpirun python3 compute_a2f.py "model/doping"$doping"_t1" 0
done
source elphmodenv $nc
for phase in t1 t1p t2p hexagons
do
python3 compute_modes.py $phase
done
mkdir -p fig
for phase in t1 t1p t2p hexagons
do
python3 plot.py $phase
done
python3 plot_doping.py
python3 plot_phases.py