Subject: Re: Line 325 in bands_FS.f90 I think that there is a mistake in the bands_FS.f90. In the bands_FS.f90, line 310," backspace(5) " should be replace by " ! back nlines+1 positions (number of eigenvalues lines plus one blank line) ! do k=1,nlines+1 backspace(5) enddo ! " The bands_FS counts the lines of the spin-polarized calculations, while for the non-spin-polarised case it forgets to counts.
Yi Ding, Ph.D Candidate Department of Physics, Tsinghua University Beijing 100084, P.R.China 2009/3/27 <pw_forum-request at pwscf.org>: > Send Pw_forum mailing list submissions to > ? ? ? ?pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > ? ? ? ?http://www.democritos.it/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > ? ? ? ?pw_forum-request at pwscf.org > > You can reach the person managing the list at > ? ? ? ?pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > ? 1. Line 325 in bands_FS.f90 (Paul M. Grant) > ? 2. Re: Line 325 in bands_FS.f90 (Axel Kohlmeyer) > ? 3. Re: Line 325 in bands_FS.f90 (Eyvaz Isaev) > ? 4. Re: Line 325 in bands_FS.f90 (Eyvaz Isaev) > ? 5. Re: Line 325 in bands_FS.f90 (Paul M. Grant) > ? 6. Re: Line 325 in bands_FS.f90 (Eyvaz Isaev) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Thu, 26 Mar 2009 12:34:19 -0700 > 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> > Message-ID: <016001c9ae49$dcaada80$96008f80$@net> > Content-Type: text/plain; charset="us-ascii" > > 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/> > > > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20090326/6d182aed/attachment-0001.htm > > ------------------------------ > > Message: 2 > Date: Thu, 26 Mar 2009 16:00:07 -0400 > From: Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu> > Subject: Re: [Pw_forum] Line 325 in bands_FS.f90 > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <1238097607.3704.119.camel at zero> > Content-Type: text/plain; charset="us-ascii" > > 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-0001.bin > > ------------------------------ > > Message: 3 > Date: Thu, 26 Mar 2009 13:50:46 -0700 (PDT) > From: Eyvaz Isaev <eyvaz_isaev at yahoo.com> > Subject: Re: [Pw_forum] Line 325 in bands_FS.f90 > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <593553.85654.qm at web65705.mail.ac4.yahoo.com> > Content-Type: text/plain; charset=us-ascii > > > Dear Paul, > > Thanks reporting the error. I will look at why it happens. > > 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 PM >> 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 > > > > > > ------------------------------ > > Message: 4 > Date: Thu, 26 Mar 2009 14:14:31 -0700 (PDT) > From: Eyvaz Isaev <eyvaz_isaev at yahoo.com> > Subject: Re: [Pw_forum] Line 325 in bands_FS.f90 > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <620097.49786.qm at web65711.mail.ac4.yahoo.com> > Content-Type: text/plain; charset=us-ascii > > > 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 > > > > > > ------------------------------ > > Message: 5 > Date: Thu, 26 Mar 2009 16:14:31 -0700 > 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> > Message-ID: <017b01c9ae68$9f10a5f0$dd31f1d0$@net> > Content-Type: text/plain; ? ? ? charset="iso-8859-1" > > 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 > > > > ------------------------------ > > Message: 6 > Date: Thu, 26 Mar 2009 16:29:37 -0700 (PDT) > From: Eyvaz Isaev <eyvaz_isaev at yahoo.com> > Subject: Re: [Pw_forum] Line 325 in bands_FS.f90 > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <347405.96383.qm at web65708.mail.ac4.yahoo.com> > Content-Type: text/plain; charset=iso-8859-1 > > > 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 > > > > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 21, Issue 81 > **************************************** >