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
p2y crashes with nonlocal pseudo commutator option
Moderators: andrea.ferretti, Conor Hogan
Forum rules
Before posting, make sure to first read carefully all the detailed steps and suggestions given in the main documentation:
https://www.yambo-code.eu/learn/#learn-forum
Before posting, make sure to first read carefully all the detailed steps and suggestions given in the main documentation:
https://www.yambo-code.eu/learn/#learn-forum
- Davide Sangalli
- Posts: 614
- Joined: Tue May 29, 2012 4:49 pm
- Location: Via Salaria Km 29.3, CP 10, 00016, Monterotondo Stazione, Italy
- Contact:
Re: p2y crashes with nonlocal pseudo commutator option
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/
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
-
- Posts: 26
- Joined: Tue Apr 23, 2013 8:40 pm
Re: p2y crashes with nonlocal pseudo commutator option
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,
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
University of Regensburg, Germany