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
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
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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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