[Wien] bash script to run initso_lapw for different M-axis

[venkatesh chandragiri]

Dear Wien2k users,


I want to run the SO caculations to plot the energies for different angles
of M-axis orientations. So I have re-initilize the SO calcualtions for each
M-axis using "initso_lapw" and need to submit the job in each time in a
queue using a pbs script. But this takes me a lot of effort
(re-initiliation of initso_lapw for each M-axis)and for each time
submitting the job is taking more time to have its own turn to run. As it
seems to me all other paramaters are similar, except the M-axis values, Is
there any unique way to run SO calculations by giving M-axis values , A=
{(100),(101,)(102),(103)..etc} in a seperate file, such that for a give i=1
to n (n= size of A), the wien2k do the initso_lapw and run the SO
calculatons. After finishing each ith SO run, the pbs script takes the
output (using grep command) into another file (output.txt). May be this was
in similar to the optimize_job script.

Could anybody suggest me how to write a bash script to read the parameters
from input.txt when running initso-lapw for each ith run.

input.txt
==================

initso_lapw

A  = {(100),(101,)(102),(103)..etc} # M-axis orientations

11-15,17,18,22-26 # list of atoms for which SO was not applied

N # no for RLO

8 # Emax value

y # yes, to generate the new structure for a given M-axis

y # yes, to use newly generated structure

150 # number of k-points

N # no for re-run the kgen
=========================================

thanks in advance.

with best regards,

venkatesh
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170916/c24454fd/attachment.html>