[Wien] shell script issue

pluto pluto at physics.ucdavis.edu
Thu Apr 20 12:19:22 CEST 2023


Dear All,

I would like to calculate the sequence of programs to get the band 
characters under bash:

calculate_bands.sh

#! /bin/bash
x lapw1 -band -up -p
x lapw1 -band -dn -p
x lapwso -up -p
x qtl -band -so -p -up
x qtl -band -so -p -dn

I run this from the terminal under Rocky Linux using

calculate_bands.sh &

Here is the result:

Thu Apr 20 01:03:29 AM CEST 2023> (x) lapw1 -band -up -p
Thu Apr 20 02:18:29 AM CEST 2023> (x) lapw1 -band -dn -p
Thu Apr 20 02:18:29 AM CEST 2023> (x) lapwso -up -p
Thu Apr 20 02:18:29 AM CEST 2023> (x) qtl -band -so -p -up
Thu Apr 20 02:18:29 AM CEST 2023> (x) lapw2 -p -fermi -so -up
Thu Apr 20 02:18:29 AM CEST 2023> (x) qtl -band -so -p -dn
Thu Apr 20 02:18:29 AM CEST 2023> (x) lapw2 -p -fermi -so -dn

As you can see the first lapw1 run correctly, it took over one hour to 
calculate 2500 k-points. But then all other programs started 
simultaneously, obviously this is wrong. I apologize in advance for my 
inexperience with shell scripts.

I am sure there must be a simple fix!

Best,
Lukasz


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