[Pw_forum] pw.x stops with "Starting wfc are atomic"

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Tue Mar 18 19:21:31 CET 2008

On Tue, 18 Mar 2008, zhs064 wrote:

dear zhe song,

ZS> Dear Pwscf users:
ZS>     I'm using the PWSCF v.3.2.3 to perform geometry optimization.
ZS> When I set the value of "ecutwfc" larger than 45.5 Ry (including 45.5), 
ZS> the pw.x will
ZS> stop with "Starting wfc are atomic", I tried to wait for at least about

this could be a miscompiled executable, bad BLAS/LAPACK libraries,
bad MPI, bad input, bad pseudopotential(s) or a bug in the code.

please post a smallest possible input example that reproduces this 
behavior, otherwise nobody will be able to investigate this.


ZS> 5 or 6 hours and it still stopped there. When I set "ecutwfc" lower than
ZS> 45.5 (even 45.49), the pw.x will work well.
ZS>     Many thanks for your help.
ZS> Zhe Song
ZS> University of Saskatchewan
ZS> _______________________________________________
ZS> Pw_forum mailing list
ZS> Pw_forum at pwscf.org
ZS> http://www.democritos.it/mailman/listinfo/pw_forum

Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
If you make something idiot-proof, the universe creates a better idiot.

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