Probably a trivial error in my instructions:
In a spin-polarized case the concatenation must of course go into
case.output1up
On 08/13/2018 11:32 AM, Anup Shakya wrote:
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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P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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