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

[Anup Shakya]

Dear Prof. Blaha,

Sorry to disturb you again. I have followed all the steps as suggested by
you.

x lapw1 -up -p
x lapw1 -dn -p
x lapwso -orb -up -p

I have concatenated all the case.output files into a single file
case.output1up
then performed x lapw2 -so -fermi -up -p, opened xcrysden and clicked
Render Fermi surface. I still get an error

ERROR: while executing exec/usr/lib/xcrysden/wn_readbakgen bakgen.def

I created a new directory and performed the calculations from scratch again
but still the error persists. I have done non magnetic GGA+SOC+U
calculations. Does the command change for this type of calculations.


I would be grateful to you if you could suggest me where I went wrong. I
did search the previous posts but its not helpful for this problem.

Anup Pradhan Sakhya
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