[Pw_forum] XSpectra and US or PAW pseudos?

Yevgen Melikhov melikhovyy at yahoo.com
Fri Aug 28 13:09:47 CEST 2015


Dear Adrian,
Sorry, I did not get from your email whether you used PAW pseudopotential?Did you try the one available on http://www.quantum-espresso.org/pseudopotentials/ , i.e. the one Mg.pbe-nsp-bpaw.UPF
Also, you are able to perform SCF calculations, are not you? With hole and without?
What is the output of upf2plotcore.sh looks reasonable?
Good luck,Yevgen.
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