p2y crashes with nonlocal pseudo commutator option

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Davide Sangalli
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Re: p2y crashes with nonlocal pseudo commutator option

Post by Davide Sangalli » Tue Aug 20, 2013 3:22 pm

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
Davide Sangalli, PhD
Piazza Leonardo Da Vinci, 32, 20133 – Milano
CNR, Istituto di Struttura della Materia (ISM)
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martin.gmitra
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Re: p2y crashes with nonlocal pseudo commutator option

Post by martin.gmitra » Wed Sep 11, 2013 3:42 pm

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,
Martin Gmitra, PhD
University of Regensburg, Germany
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