[Wien] issues with FSM for noncentrosymmetric materials.

Igor I Mazin imazin2 at gmu.edu
Wed Sep 6 17:51:32 CEST 2023


I am trying to run fixed spin moment calculations for a 
noncentrosymmetric lattice that requires complex versions of both lapw1 
and lapw2. My WIEN version is WIEN2k_23.1/

On the first iteration, it correctly runs lapw1 -c -up, but then it 
bombs with the diagnostic
cp: cannot stat ‘RUN.in2up’: No such file or directory

and tries to run  lapw2 -up (without -c), of course, unsuccessfully.

The standard runsp script works fine.

P.S. I am installing the latest version, 23.2, now, but this script is 
practically identical:
diff runfsm ../WIEN2k_23.1/runfsm
762d761
< grep -e ":CTO"  $file.scfm_tau | sed 's/:/:TAU/' >> $file.scf
956c955
<
---
 >
\ No newline at end of file


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