[Wien] Error in Fermi surface for GGA+U+SOC calculations

Anup Shakya npshakya31 at gmail.com
Mon Aug 13 11:32:17 CEST 2018


Dear Prof Blaha,

Thank you for the reply. I have done the following steps and still the
error persists.

x lapw1 -up -p
x lapw1 -dn -p
x lapwso -orb -up -p
Then I have concatenated all the case.outputso_* files (all the 72
case.output files) into a single case.output1 file.
then performed x lapw2 -so -fermi -up -p
After that I opened xcrysden and clicked Render Fermi surface, but then I
get an error

ERROR:while executing wn_readbands program !!!

Error message: STOP OPEN FAILED.

I have tried multiple times but still not able to solve the error.
For GGA+SOC without U, I have been able to plot the fermi surface, but with
GGA+SOC+U I am having problems. Please provide some suggestions.

Sincerely,
Anup Pradhan Sakhya
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