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
<http://www.quantum-espresso.org/wp-content/uploads/upf_files/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
<http://www.quantum-espresso.org/wp-content/uploads/upf_files/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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