On Fri, 24 Oct 2008, beaudet at illinois.edu wrote: todd,
TB> pwscf users, TB> TB> I'm usinge QE 4.0. I've done scf (pw.x) calculations at on a TB> molecule (25 bohr cube, gamma point only) where I have defined the TB> occupations, i.e. occupations = 'from_input'. I would like to TB> visualize the molecular orbitals. My input file for pp.x is as TB> follows: TB> Program POST-PROC v.4.0 starts ... TB> Today is 24Oct2008 at 18:52:21 TB> TB> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% TB> from postproc : error # 1 TB> Post-processing with constrained magnetization is not available yet TB> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% TB> TB> stopping ... TB> TB> Is there a workaround for this? you mean other than implementing it yourself?? the question is, do you _need_ to set the occupations explicitly? if yes, then you can take advantage of using open source software, and you have the great opportunity to make something good better. cheers, axel. TB> TB> Thanks TB> TB> Todd Beaudet TB> _______________________________________________ TB> Pw_forum mailing list TB> Pw_forum at pwscf.org TB> http://www.democritos.it/mailman/listinfo/pw_forum TB> -- ======================================================================= 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.
