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#1 | error in Performing spex="2" step datum

Sun Nov 13, 2022 4:48 pm

Hi everyone,

I have to use gw for my resarch. I installed and configured spex for this purpose.
After creating spex.inp and running spex on the terminal, I go and inp.xml and change spex=1 to spex=2 and path from "default" to "spex". however I'm getting an error after fleur_MPI command:

Error message: Performing spex="2" step without a selfconsistent density!

my steps are
1) obtaining scf and band structure via fleur,
2)creating another directory and copying; cdn.hdf ,inp.xml, sym.xml, pot.hdf, basis.hdf, ecore to the new directory called spex,
3)creating spex.inp,
4)running spex,
5)going to spex.inp and closing WRKPT line
6)going to inp.xml and making needed modifications like "spex=2" , listName="spex".

then i run fleur_MPI.

btw i set numbands="300" and <expertModes spex="1" before the first step.

kubikkalkan has attached files to this post

spex.inp.txt

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