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> _______________________________________________ KN> Pw_forum mailing list 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 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
