[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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