[Pw_forum] post processing with occupations defined from input

[Axel Kohlmeyer]

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> _______________________________________________
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TB> Pw_forum at pwscf.org
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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
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