[Wien] running wien2k as pure scripts

[Ilias Miroslav, doc. RNDr., PhD.]

Hello,

here it is:


#!/bin/bash
#
# 'Simplest' bash script driven run of the Wien2k TiC test case.
#
# Thanks to hints and tips from Wien2k community
#
# Written by Miro Ilias, www.GSI.de, Darmstadt, Germany at the end of July 2020.
# Free for use.
#
export WIEN2k=/data.local1/milias/software/wien2k/WIEN2k_19.2
# first link Wien2k executables into the directory
ln -sf $WIEN2k/dstart $PWD/.
ln -sf $WIEN2k/init_lapw $PWD/.
ln -sf $WIEN2k/instgen_lapw $PWD/.
ln -sf $WIEN2k/kgen $PWD/.
ln -sf $WIEN2k/lapw0 $PWD/.
ln -sf $WIEN2k/lapw1 $PWD/.
ln -sf $WIEN2k/lapw2 $PWD/.
ln -sf $WIEN2k/lapw3 $PWD/.
ln -sf $WIEN2k/lapw5 $PWD/.
ln -sf $WIEN2k/lapw7 $PWD/.
ln -sf $WIEN2k/lapwso $PWD/.
ln -sf $WIEN2k/lapwso_mpi $PWD/.
ln -sf $WIEN2k/lcore $PWD/.
ln -sf $WIEN2k/lorentz $PWD/.
ln -sf $WIEN2k/lstart $PWD/.
ln -sf $WIEN2k/mixer $PWD/.
ln -sf $WIEN2k/nn $PWD/.
ln -sf $WIEN2k/run_lapw $PWD/.
ln -sf $WIEN2k/runsp_lapw $PWD/.
ln -sf $WIEN2k/setrmt_lapw $PWD/.
ln -sf $WIEN2k/sgroup $PWD/.
ln -sf $WIEN2k/symmetry $PWD/.
ln -sf $WIEN2k/testconv $PWD/.
ln -sf $WIEN2k/testconv_lapw $PWD/.
ln -sf $WIEN2k/x $PWD/.
ln -sf $WIEN2k/x_lapw $PWD/.
case=TiC
inp=$case.struct
instgen_lapw < $inp
echo 2|x nn
x sgroup
x symmetry
instgen_lapw -s -up
# provide PBE and -6.0Ry
echo -e 13 '\n'-6.0 | x lstart
# provide k space
echo 30 | x kgen
#prepare files for dstart, based on Table 4.1 in https://euler.phys.cmu.edu/cluster/WIEN2k/4Files_Program.html
cp $case.in0_st $case.in0
cp $case.in1_st $case.in1
cat $case.in2_ls $case.in2_sy > $case.in2_st; cp $case.in2_st $case.in2
x dstart
# run own SCF, but prepare input files first
cp $case.inc_st $case.inc
cp $case.inm_st $case.inm
cp $case.inq_st $case.inq
run_lapw -ec 0.0001 -NI
echo -e "\n Finished; check for ':ENE' in outputs."
exit 0
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