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
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
