[Pw_forum] from projwfc : error # 90 (fwd)

[Axel Kohlmeyer]

On Wed, 19 Mar 2008, Karoly Nemeth wrote:

KN> 
KN> Guys,

karoly,

KN> I am trying to calculate atomic charges from an nspin=2 calculation
KN> using projwfc.

KN> I am using an input template that used to work with an older version 
KN> of projwfc on another platform.
KN> Now it sends the message
KN> 
KN> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
KN>       from projwfc : error #        90
KN>       reading inputpp namelist
KN> 
KN> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

well, that obviously means that your inputpp namelist
does not conform anymore to the current code. please
have a look at the documentation and see which flag
is incorrect. back- and forward compatibility is not
guaranteed between different versions (you didn't specify
how far those two versions were apart, btw).

KN> 
KN> I am using the same number of processors as what I used for the pw.x 
KN> calculation.
KN> 
KN> The input file to projwfc was:
KN> &INPUTPP
KN>        prefix='5ring_9L_NoTerm',
KN>        outdir='/scratch/scratchdirs/nemeth/5ring_9L_NoTerm_AF_ST',
KN>        DeltaE=0.01
KN> &end

i would put my money on the DeltaE keyword being no longer supported...

cheers,
   axel.

KN> 
KN> I would greatly appreciate any help with this issue. I tried to quickly find 
KN> the meaning of "error #        90" but did not get to it yet.
KN> 
KN> Thanks:
KN> 
KN> Karoly
KN> 
KN> _______________________________________________
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KN> Pw_forum at pwscf.org
KN> http://www.democritos.it/mailman/listinfo/pw_forum
KN> 

-- 
=======================================================================
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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