On Tue, 23 Jan 2007, Marcos Verissimo Alves wrote: hi marcos,
greetings from snowy philly! MVA> Sorry for repeating the e-mail, but the subject was not correct... MVA> MVA> I have performed a parallel calculation for relaxing a dithiol, and the MVA> results came out fine. Now I want to plot |psi|^2 of the band immediately MVA> above the Fermi level (the LUMO). I am running pp.x with the following MVA> input: MVA> MVA> &inputpp MVA> prefix = 'dithiol_relax' MVA> outdir = './' MVA> filplot = 'dithiol_relax_pp' MVA> plot_num = 7 MVA> kpoint = 0.000 0.000 0.000 this kind of input does not make sense in a namelist. i suppose the kpoint value refers to the 'index' number of the k-point in your previous calculation. ciao, axel. ps: our group just got a (new) post doc from bazil... ;-) MVA> kband = 14 MVA> lsign=.false. MVA> / MVA> &plot MVA> iflag = 3 MVA> output_format = 5 MVA> fileout = 'dithiol.lumo.xsf' MVA> / MVA> MVA> I suspect the problem is in the "kpoint" entry. I have already tried MVA> setting it to "Gamma", "1", and last as shown above, but with no success. MVA> I am obtaining the following error: MVA> MVA> Program POST-PROC v.3.0 starts ... MVA> Today is 23Jan2007 at 19:33:29 MVA> MVA> Parallel version (MPI) MVA> MVA> Number of processors in use: 4 MVA> R & G space division: proc/pool = 4 MVA> MVA> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% MVA> from postproc : error # 18 MVA> reading inputpp namelist MVA> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% MVA> MVA> stopping ... MVA> MVA> What is wrong in the inputpp section? MVA> MVA> Marcos MVA> MVA> -- ======================================================================= 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.
