#!/bin/bash

#PBS -N FW_1

#PBS -m e

#PBS -l nodes=2:ppn=24

#PBS -l walltime=1:00:00

#PBS -l pmem=5300mb

#PBS -q express

#ATHOS -deps athos-quantum-espresso-mkl

 

#source /home/mig64498/miniconda3/etc/profile.d/conda.sh

 

cd ${PBS_O_WORKDIR}

 

export OMP_NUM_THREADS=1

export MKL_DYNAMIC=FALSE

 

# 4) Use your locally installed QE (ScaLAPACK-linked) binary

PW=/home/paw25328/software/wannier-linear-response/linres.x


 

## Run scalar calculation

impiexec -np 48 "$PW"  -i input.json > Linear.out

 

## Run noncollinear calculation

#impiexec -np 96 /home/mig64498/qe_7.3.1/qe-7.3.1/bin/pw.x -npool 4 -input Fe3GeTe2_noncol_0.in > Fe3GeTe2_noncol_0.out

#

## Run third (noncollinear_2) calculation

#impiexec -np 96 /home/mig64498/qe_7.3.1/qe-7.3.1/bin/pw.x -npool 4 -input Fe3GeTe2_noncol_2_0.in > Fe3GeTe2_noncol_2_0.out

#

## Run band structure calculation

#impiexec -np 96 /home/mig64498/qe_7.3.1/qe-7.3.1/bin/pw.x -npool 4 -input Fe3GeTe2_bands_0.in > Fe3GeTe2_bands_0.out

#

## Run PP bands calculation

#impiexec -np 96 /home/mig64498/qe_7.3.1/qe-7.3.1/bin/bands.x -npool 4 -input Fe3GeTe2_pp_bands_0.in > Fe3GeTe2_pp_bands_0.out

#

## Run NSCF calculation

#impiexec -np 96 /home/mig64498/qe_7.3.1/qe-7.3.1/bin/pw.x -npool 4 -input Fe3GeTe2_nscf_0.in > Fe3GeTe2_nscf_0.out

#

## Run Wannier90 pre-processing (copy already done)

#mpiexec -np 240 /home/mig64498/beegfs/executables/wannier90/postw90.x FGT.win

#

## Run Wannier90 pre-processing

#impiexec -np 96 /home/mig64498/qe_7.3.1/qe-7.3.1/bin/pw2wannier90.x -npool 4 -input FGT_pw2wan.in > FGT_pw2wan.out
