On Sun, 2009-03-15 at 14:54 +0800, Lu Yunhao wrote: > Dear All > > > > I do a band calculation after scf, but the follow error always appear. > I search in google, It may come from vc-relax, however I never set > that.
have you found (and tried) this as well? http://www.democritos.it/pipermail/pw_forum/2008-July/009397.html cheers, axel. > > > > ?????????.. > > total cpu time spent up to now is 69.56 secs > > > > per-process dynamical memory: 376.6 Mb > > > > Band Structure Calculation > > Davidson diagonalization with overlap > > c_bands: 1 eigenvalues not converged > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%%% > > from pzpotrf : error # 151 > > problems computing cholesky decomposition > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > %%%%%%%%% > > > > stopping ... > > > > > > > > Best regards > > Yunhao > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > 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.
