[Pw_forum] crystal_sg in QE input reg
Marco Di Gennaro
marco.digennaro at unibas.ch
Wed Jun 14 09:37:45 CEST 2017
Hello,
thanks for your answer, my bad.
But I am still not able to get this to work properly,
I have now specified ibrav and celldim, but I still have this message:
> Message from routine wypos:
> wyckoff position not found, assuming x y z
So I wonder, what is the exact syntax for this?
the code crashes shortly after:
> Estimated total allocated dynamical RAM > 88.60MB
> Initial potential from superposition of free atoms
> starting charge 131.98155, renormalised to 132.00000
> Starting wfc are 132 randomized atomic wfcs
> Error in routine cdiaghg (5):
> problems computing cholesky
> stopping ...
Thanks again.
m.
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