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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