thank you Prof. Andrea Dal Corso for your reply
On Wed, Feb 5, 2014 at 7:24 PM, Ajit Kumar Jena <jenapsi at gmail.com> wrote: > Thank you Prof. A. D. Corso for your informative reply. > > > Thanks & Regards, > Ajit > > > On Wed, Feb 5, 2014 at 1:55 PM, Andrea Dal Corso <dalcorso at sissa.it>wrote: > >> >> On Wed, 2014-02-05 at 07:18 +0530, Ajit Kumar Jena wrote: >> > Ehsan, >> > Lastly, i would like to suggest you one thing. You may >> > follow these steps. >> > >> > >> > 1) Clean your previous compiled thing : to do this, go to your >> > espresso-5.0.2 directory. Then, run command: >> > >> > >> > >> > >> > make clean >> > >> > >> > >> > 2) As I told earlier , go to espresso-5.0.2/PP/src/bands.f90. There, >> > you exchange the positions of these two lines : >> > IF (gamma_only) CALL errore('bands','gamma_only case not >> > implemented',1) >> > >> > >> > And >> > >> > >> > CALL read_file() >> > >> > 3) Now reinstall your quantum espresso. >> > >> >> Please note that this problem has been corrected in QE 5.0.3, >> together with other problems. From 5.0.3 instruction: >> >> * You need an unmodified 5.0.2 version of Quantum ESPRESSO, that >> includes PHonon as well >> * Go into the root directory (e.g. "espresso-5.0.2/") >> * Download the patch (e.g. as "espresso-5.0.2-5.0.3.diff") >> * patch the distribution: >> patch -p1 < espresso-5.0.2-5.0.3.diff >> * See file Doc/release-notes for fixed bugs >> >> >> HTH, >> >> Andrea >> >> >> >> > Thanks and Regards, >> > Ajit >> > >> > >> > >> > >> > >> > On Tue, Feb 4, 2014 at 11:41 PM, ehsan targholi <targholi at gmail.com> >> > wrote: >> > Dear Masoud & Ajit >> > >> > thank you for your reply. >> > >> > >> > >> > i tried to do any thing that you say but this error still >> > there. >> > >> > what i can do to solve this problem. >> > >> > >> > best regard >> > >> > >> > On Tue, Feb 4, 2014 at 7:37 AM, Ajit Kumar Jena >> > <jenapsi at gmail.com> wrote: >> > Dear Ehsan, >> > I had the same issue. You just go to >> espresso-5.0.2/PP/src/bands.f90.There you swap the lines: >> > >> > IF (gamma_only) CALL errore('bands','gamma_only case >> not >> > implemented',1) >> > >> > >> > And >> > >> > >> > CALL read_file() >> > >> > Then, do configuration and compilation again. It worked >> for me. >> > >> > Thanks & Regards, >> > Ajit >> > >> > >> > On Tue, Feb 4, 2014 at 2:20 AM, ehsan targholi >> > <targholi at gmail.com> wrote: >> > >> > hi >> > >> > i want to obtain band structure. i use of this >> > method: >> > >> > scf->nscf->bands >> > >> > is right my method? >> > >> > when i do this way the bands calculation give >> > this error: >> > >> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> > Error in routine bands (1): >> > gamma_only case not implemented >> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> > >> > stopping ... >> > >> > please help me to solve this problem. >> > >> > >> > best regard >> > >> > ehsan >> > >> > graduate student of iust >> > >> > >> > >> > >> > _______________________________________________ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://pwscf.org/mailman/listinfo/pw_forum >> > >> > >> > >> > >> > _______________________________________________ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://pwscf.org/mailman/listinfo/pw_forum >> > >> > >> > >> > _______________________________________________ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://pwscf.org/mailman/listinfo/pw_forum >> > >> > >> > _______________________________________________ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://pwscf.org/mailman/listinfo/pw_forum >> -- >> Andrea Dal Corso Tel. 0039-040-3787428 >> SISSA, Via Bonomea 265 Fax. 0039-040-3787249 >> I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140205/7f0867a7/attachment.html