#!/bin/csh -f foreach i ( \ tic_vol_-10.0 \ tic_vol__-5.0 \ tic_vol___0.0 \ tic_vol___5.0 \ tic_vol__10.0 \ ) cp $i.struct tic.struct # cp $i.clmsum tic.clmsum # x dstart run_lapw -ec 0.0001 set stat = $status if ($stat) then echo "ERROR status in" $i exit 1 endif save_lapw $i end
You may modify this script according to your needs (use runsp_lapw or even min_lapw, specify different convergence parameters, save into a directory to separate e.g. ``gga'' and ``lda'' results, activate the line ``x dstart'' or `` cp $i.clmsum case.clmsum'' to use a previously saved clmsum file, e.g. from a calculation with reduced RKmax, ...)
Note: You must have a case.clmsum file (either from init_lapw or from a previous scf calculation) in order to run optimize.job.
Using the script grepline (or the ``Analysis Analyze multiple SCF-files'' menu of WIEN in a BOX) you get a summary of the total energy vs. volume (c/a). The file case.analysis can be used in eplot_lapw or any other xy-plotting program to find the minimum total energy and the equilibrium volume (c/a).
grepline :ENE '*.scf' 1 > case.analysis
Using such strategies also more-dimensional optimizations (e.g. c/a ratio and volume) are possible in combination with the -d option of save_lapw.
begin:min