Elastic constants calculation - WIEN 2k

3-1- Short description for input and output filescase.structinit.structpwdnameruncommand1/2Is a Wien2k standard struct file.Is a copy of the case.struct file.Contains the name of the present work directory.Contains the run commands for running. It looks similar to:run_lapw –ec 0.0001 –p –in1new 2auto_init_lapwA C-shell program which automatically runs the initialization.It looks similar to:#!/bin/csh -fset RM = notif ( $RM == 'not' ) theninit_lapw -vxc 13 -ecut -6 -mix 0.2 -numk 3000 -belseinit_lapw -red 0 -vxc 13 -ecut -6 -mix 0.2 -numk 3000 -bendif……….Vper Defines the percent of changes for different strains..stypDefines the type of strain.HEX.jobA C-shell program which calculates the energy for each strainby using the Wien2k Package. It looks similar to:#!/bin/csh -f#STRAIN TYPE IS 1#Modify this script according to your needsunalias rmset co = 1set nameset bjset file = `pwd`set file = $file:tif (-e VstVene ) thenset i=`/bin/ls VstVene* |wc `echo " saving pervious VstVene to VstVene_$i[1]"cp VstVene VstVene_$i[1]rm VstVeneendif## to reuse previous scf runs (without a new scf run) set answscf=y# and use the same "savename".# When you make modifications (RKmax, k-mesh, XC-potentials) choose# answscf=no and a new savename (eg. "_pbe_rk8_1000k").set answscf=yset savename=8