#1 something wrong with stars%kmxq_fft or nq3_fft by Terry 05.07.2021 05:42

Hi folks

I have hit the error in the subject line when looking at ZnO slabs. FYI, I include the inpgen input as an attachment. (FWIW, I don't see anything special about this slab that might make me think it's hard. )

The only relevant thing I can get Professor Google to link me to is a 2 month old, closed bug report from Daniel Wortmann (#609). Comments there suggest that this either has been fixed, will likely be fixed soon or at least has work-arounds.

Is there e.g. a git branch or code changes I should try to get around this issue?

#2 RE: something wrong with stars%kmxq_fft or nq3_fft by Gregor 05.07.2021 11:11

Dear Terry,

The new star genereator, we are working on, is not yet in a git commit. But there is a simple solution to your problem, I hope.

Please try to replace in your inpgen input file the line

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&input cartesian=f film=t /
 
 


by

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&input cartesian=f film=t symor=t /
 
 



The problem is that the star generator at the moment cannot deal with certain symmetry operations, mostly nonsymorphic symmetries for film systems. The symor=t option tells the input generator to ignore nonsymmorphic symmetries. In the end there will be only two symmetry operations in your sym.xml file instead of 4. But that is no problem.

#3 RE: something wrong with stars%kmxq_fft or nq3_fft by Terry 05.07.2021 13:58

Worked a treat. Thanks Gregor!

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