[Pw_forum] XSpectra and US or PAW pseudos?

[Yevgen Melikhov]

Dear Adrian, 

Sorry, I was confused whether the problem you referred was during <pw.x> calculations (using Mg pseudopotential) or during <xspectra.x> calculations. Now it is clearer. Sorry that I cannot help you in this!

Good luck,Yevgen.

Institute of Physics PASWarsaw, Poland

      From: Adrian Hühn <adrian.huehn at thch.uni-bonn.de>
 To: Yevgen Melikhov <melikhovyy at yahoo.com>; PWSCF Forum <pw_forum at pwscf.org> 
 Sent: Friday, 28 August 2015, 14:02
 Subject: Re: [Pw_forum] XSpectra and US or PAW pseudos?
   
 Dear Yevgen
 
 I did many convergency tests (using PWscf) on MgO and MgO2 using various PAW pseudopotentials (all without core-hole). All successfully. As I was not able to do any PAW XSpectra calculations on the diamond-testbed my last trials are based on NC and US pseudopotentials. This Mg.pbe-nsp-bpaw.UPF was the file I used for my first calculations. I have no idea how I modify it using ATOMPAW because until now I used ld1 for PP generation, so I excluded it until now.
 
 The upf2plotcore.sh script does not work with recent UPF versions so my tries are based on the wave function of the ld1.x calculation.
 
 Thanks for your kind help
 Adrian
 
 Am 28.08.2015 um 13:09 schrieb Yevgen Melikhov:
  
 

 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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