On Tue, 18 Mar 2008, zhs064 wrote:
dear zhe song, ZS> Dear Pwscf users: ZS> 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. cheers, axel. 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> 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 ZS> -- ======================================================================= 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.
