Axel and Eyvaz, thanks guys for the quick feedback. Eyvaz, I'll send the files under separate cover...let me do a few more checks first so I don't wind up wasting your time. However, I am simply using standard pw.x nscf output. Perhaps some bad characters slipped in, but I don't see how. Incidentally, a number of post-processing tools like bands_FS.f90 parse the pw.x text output files. I wonder if future releases of PWscf will preserve the present layout. Already I've added a number of personal flags to electrons.f90 to help "grep" out stuff I want, but I don't think any of these are causing the present problem, as they're in the scf output, not nscf.
Axel, thanks for the hexdump script. I use the distro supplied tool occasionally, but this is a nice wrapper. It reminds me of very useful byte editors we had in TSO/CMS, and fv.exe, an internal IBM utility we had in the original DOS. You're going to find this hilarious. I downloaded hexview.dat onto my Windoze laptop for a quick look, and then "samba-ed" to my Linux boxes. Of course, the newline rat-tracks were left behind, and the bash interpreter didn't like that "one bit." Regards, -Paul 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 ? ? -----Original Message----- From: pw_forum-bounces at pwscf.org [mailto:[email protected]] On Behalf Of Eyvaz Isaev Sent: Thursday, March 26, 2009 2:15 PM To: PWSCF Forum Subject: Re: [Pw_forum] Line 325 in bands_FS.f90 Dear Paul, I have just tested the code provided in 4.0.4, but with the output of 3.2. Both, Non-Spin polarized, and Spin-Polarized results worked well for Ni. And you can see from the line 325 that there is no limitation for bands numbers. Nevertheless, I will try the code with 4.0.4 output. By the way, it might be much helpful, if you send me your output file for which you have troubles. Bests, Eyvaz. --- On Thu, 3/26/09, Paul M. Grant <w2agz at pacbell.net> wrote: > From: Paul M. Grant <w2agz at pacbell.net> > Subject: [Pw_forum] Line 325 in bands_FS.f90 > To: "'PWSCF Forum'" <pw_forum at pwscf.org> > Date: Thursday, March 26, 2009, 10:34 PMI > 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 > > 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 <http://www.w2agz.com/> > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
