Paul, OK, I'll wait for your output file. Anyway, I decided to put a new check for bands number, as one guy put more bands number that allowed (for n_last in input_FS) and then claimed that the code does not work.
Bests, Eyvaz. --- On Fri, 3/27/09, Paul M. Grant <w2agz at pacbell.net> wrote: > From: Paul M. Grant <w2agz at pacbell.net> > Subject: Re: [Pw_forum] Line 325 in bands_FS.f90 > To: eyvaz_isaev at yahoo.com, "'PWSCF Forum'" <pw_forum at pwscf.org> > Date: Friday, March 27, 2009, 2:14 AM > 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:pw_forum-bounces at pwscf.org] 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
