On Thu, 2009-03-26 at 12:34 -0700, Paul M. Grant wrote: > While running bands_FS.x (espresso-4.0 distro) on the output of an PW > nscf non-spin-polarized job, I get the following error: > > At line 325 of file bands_FS.f90 > > Fortran runtime error: Bad real number in item 5 of list input
paul, please check your input carefully with hexdump to make sure you have no non-ascii characters in there. with some fonts it is hard to tell. i'm attaching a wrapper script that i use myself, which is little bit easier to read (at least for me, as it emulates the hexdumper display that i was using back in the days when i was hacking 6502 processors which almost broke the 1MHz barrier...). i miss begin able to fix bugs in running programs by replacing goto opcodes with NOPs... ;-) cheers, axel. > > This only happens for my LSDA=F runs, spin-polarized are OK. (BTW, > the LSDA=F run for Ni in example 08 does work. The only difference is > that > > ex08 deals with only 8 bands and 1 formated line, whilst my task > computes 20 taking up 3 formated lines.) Line 325 is in the LSDA=F > portion of the code follows a commented-out read command line with > explicit formatting. I can't see any problem with the output of my > nscf run. Before I start messing around with the bands_FS.f90 source, > has anyone else run into this issue (Eyvaz?)? Is it possible there is > a "line counting" error in the LSDA=F portion when the band energy > listing exceeds one line? Sorry if I've made some stupid blunder. > > Paul M. Grant, PhD > > Physicist and Science Writer > > Principal, W2AGZ Technologies > > Visiting Scholar, Applied Physics, Stanford (2005-2008) > > EPRI Science Fellow (Retired) > > IBM Research Staff Member Emeritus > > w2agz at pacbell.net > > http://www.w2agz.com > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ======================================================================= 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. -------------- next part -------------- A non-text attachment was scrubbed... Name: hexview Type: application/x-shellscript Size: 231 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20090326/e2878900/attachment.bin
