[Pw_forum] Star_q degeneracy error
yanming_ma at hotmail.com
Thu Mar 11 19:30:39 CET 2004
The error occurred when I used both the 1.2.0 and the lastest 2.0 versions.
I also tried for different PP. It didn't help.
My case is Si (metal phase) with simple hcp structure (space group is
P6/mmm) a=4.7599 a.u., c=0.9365.
This "star_q wrong degeneracy " error only occurs for several q points. I
read the source code about this error. It is related to the crystal
symmetry. I couldn't figure out what is the reason for this error in my
case. I attached my run_scripts file in the attachment. Please have a look.
Yanming Ma PhD
Steacie Institute for Molecular Sciences,
National Research Councils of Canada.
>From: Paolo Giannozzi <giannozz at nest.sns.it>
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] Star_q degeneracy error
>Date: Wed, 10 Mar 2004 19:54:31 +0100
>On Wednesday 10 March 2004 19:04, ma Yanming wrote:
> > "Star_q degeneracy error".
>very nice error indeed. Which version of the code are you using?
>If it isn't the last, could you please verify if the error is still there
>the last version? Otherwise, please post enough input data to
>reproduce the error
>Paolo Giannozzi e-mail: giannozz at nest.sns.it
>Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
>Piazza dei Cavalieri 7 I-56126 Pisa, Italy
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