Wien2k¶

Module¶

$  module help codes/wien2k/
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Module Specific Help for /softs/modulefiles/codes/wien2k/2024.1:

loads WIEN2k environment
 perform electronic structure calculations of solids using density functional theory (DFT)
Compiled with :
 gcc14 and MPI enabled, FFTW3 and MKL blacs/scalapack
 see http://www.wien2k.at/index.html

         usage : module load compilers/gcc/14.2.0 codes/wien2k

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Usage¶

• script pour executer wien2k : run_wien2k.sh

#!/bin/bash
#SBATCH --job-name=Wien2k-MPI
#SBATCH --output=Wien2k-MPI.log
#SBATCH -n 48
#SBATCH -p calcul
#SBATCH --time=1:00

module add codes/wien2k/2024.1

# define mandatory scratch variable
export SCRATCH=/scratch/$USER/

# 1st initalization 
init_lapw

# define machines file
echo '#' >.machines
echo 'granularity:1' >>.machines
for i in `seq $SLURM_NPROCS`; do echo "1:$SLURM_NODELIST:1" >> .machines; done
echo 'extrafine:1' >>.machines

run_lapw -p

• exécution

$ sbatch run_wien2k.sh