Page 2 of 2

Re: p2y crashes with nonlocal pseudo commutator option

Posted: Tue Aug 20, 2013 3:22 pm
by Davide Sangalli
Dear Martin,
I tryed your pseudo, H.pbe-n-nc.UPF, and p2y is working fine. Both the stable and the devel gpl version.

Can you please attach the input file you are using for pwscf.

Davide

Re: p2y crashes with nonlocal pseudo commutator option

Posted: Wed Sep 11, 2013 3:42 pm
by martin.gmitra
Hi all,
I have analyzed element-by-element and find out that problem causes pseudopotential for oxygen atom.
p2y code stops with "Error in num_sphbes Bad l value ierr" because of l=6. This is rather strange. The
pseudopotential has been "Generated using "atomic" code by A. Dal Corso v.5.0.1 svn rev. 9247".
When using different PP, say O.pbe-mt.UPF, the p2y works.

Best,