[Wien] issues with FSM for noncentrosymmetric materials.

[Igor I Mazin]

Many thanks, Peter!

On 9/6/2023 13:33, Peter Blaha wrote:
> Dear Igor,
> Thanks for the report. I can confirm the problem.
> It was introduced due to tau dependent potentials and it jumps to the
> wrong label in the complex case.
>
> The attached script has been corrected and should run without problems.
>
> Best regards
> Peter
>
> Am 06.09.2023 um 17:51 schrieb Igor I Mazin:
>> 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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>
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--
Igor Mazin, Prof. of Advanced Studies
Quantum Science and Engineering Center
Department of Physics and Astronomy
George Mason University
phone 1-703-503-8152 (h)
http://mason.gmu.edu/~imazin2