Oh God .......... So Sad on the death of Dr. Eyvaz Isaev.
Muhammad Zafar PhD Scholar Department of Physics The Islamia University of Bahawalpur,Pakistan --- On Fri, 3/2/12, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org> wrote: From: pw_forum-request at pwscf.org <[email protected]> Subject: Pw_forum Digest, Vol 57, Issue 4 To: pw_forum at pwscf.org Date: Friday, March 2, 2012, 1:42 PM 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. Error in using bands_FS.x to get Fermi surface, (Chan-Woo Lee) ???2. Re: Error in using bands_FS.x to get Fermi surface, (GAO Zhe) ???3. Eyvaz Isaev (Paolo Giannozzi) ???4. Re: Hartree calculations for small molecules ? ? ? (Seyed Javad Hashemifar) ---------------------------------------------------------------------- Message: 1 Date: Thu, 1 Mar 2012 22:08:12 -0500 From: "Chan-Woo Lee" <[email protected]> Subject: [Pw_forum] Error in using bands_FS.x to get Fermi surface, To: <pw_forum at pwscf.org> Message-ID: <[email protected]> Content-Type: text/plain; charset="us-ascii" Dear QE developers and users, I am trying to get Fermi surface using kvecs_FS.x and bands_FS.x. I have followed example08 and have succeeded to get K-points using kvecs_FS.x. However, I got following error message when I execute bands_FS.x: At line 230 of file bands_FS.f90 Fortran runtime error: Bad real number in item 13 of list input Line 230 of bands_FS.f90 is about reading spin-up energies.. But I have no idea why the code is not working. FYI, I added my input files for kvecs_FS.x and bands_FS.x: kvecs_FS.in: 0.317093? 0.00? 0.00 0.00? 0.317093? 0.00 0.00? 0.00? 0.317093 12? 12? 12 CWrium input_FS.in: 10 14 22.8158 CWrium 12 12 12 0.317093? 0.00? 0.00 0.00? 0.317093? 0.00 0.00? 0.00? 0.317093 Here, 10 14 are min. and max. band no. (no. of bands for my SCF calc. is 20), and 22.8158 is Fermi energy. Again, your help will truly be appreciated. I cc'ed Dr. Eyvaz Isaev who is the author of the two codes. Sincerely, Chan-Woo ------- Chan-Woo Lee, Ph.D. Postdoctoral Research Associate Department of Chemistry University of Pennsylvania 231 South 34th Street Philadelphia, PA 19104-6323 Phone: 1-215-898-3564 (Office) -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120301/20d8ad7e/attachment.html ------------------------------ Message: 2 Date: Fri, 2 Mar 2012 13:02:12 +0800 (CST) From: "GAO Zhe" <[email protected]> Subject: Re: [Pw_forum] Error in using bands_FS.x to get Fermi ??? surface, To: pw_forum at pwscf.org Message-ID: <437a2cf1.1af57.135d1c969fe.Coremail.flux_ray12 at 163.com> Content-Type: text/plain; charset="gbk" I checked the code of bands_FS.f90, and found like this: ? ? ? ? open(12,file='input_FS') ? ? ? ? read(12,*) n_start, n_last ? ? ? ? read(12,*) E_fermi ? ? ? ? read(12,*) sysname ? ? ? ? read(12,*) na,nb, nc ? ? ? ? read(12,*) x(1),x(2),x(3) ? ? ? ? read(12,*) y(1),y(2),y(3) ? ? ? ? read(12,*) z(1),z(2),z(3) So I am just wondering whether it can work well, if you change your input file name as "input_FS", and run only by the command bands_FS.x < CWrium.fs.in > CWrium.fs.out, where CWrium.fs.in is a nscf calculation input file with the K_Points obtained by kvec_FS.x. The more ditailed process is in example 08. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-03-02 11:08:12,"Chan-Woo Lee" <cwandtj at gmail.com> wrote: Dear QE developers and users, I am trying to get Fermi surface using kvecs_FS.x and bands_FS.x. I have followed example08 and have succeeded to get K-points using kvecs_FS.x. However, I got following error message when I execute bands_FS.x: At line 230 of file bands_FS.f90 Fortran runtime error: Bad real number in item 13 of list input Line 230 of bands_FS.f90 is about reading spin-up energies?. But I have no idea why the code is not working. FYI, I added my input files for kvecs_FS.x and bands_FS.x: kvecs_FS.in: 0.317093? 0.00? 0.00 0.00? 0.317093? 0.00 0.00? 0.00? 0.317093 12? 12? 12 CWrium input_FS.in: 10 14 22.8158 CWrium 12 12 12 0.317093? 0.00? 0.00 0.00? 0.317093? 0.00 0.00? 0.00? 0.317093 Here, 10 14 are min. and max. band no. (no. of bands for my SCF calc. is 20), and 22.8158 is Fermi energy. Again, your help will truly be appreciated. I cc?ed Dr. Eyvaz Isaev who is the author of the two codes. Sincerely, Chan-Woo ------- Chan-Woo Lee, Ph.D. Postdoctoral Research Associate Department of Chemistry University of Pennsylvania 231 South 34th Street Philadelphia, PA 19104-6323 Phone: 1-215-898-3564 (Office) -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120302/ddc3f215/attachment-0001.htm ------------------------------ Message: 3 Date: Fri, 02 Mar 2012 08:44:11 +0100 From: Paolo Giannozzi <[email protected]> Subject: [Pw_forum] Eyvaz Isaev To: PWSCF Forum <pw_forum at pwscf.org> Message-ID: <1330674251.26056.5.camel at fe12lx.fisica.uniud.it> Content-Type: text/plain I have the regret to announce that Prof. Dr. Eyvaz Isaev, author of QHA and PlotPhon packages, passed away on Sept.11, 2011 P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy ------------------------------ Message: 4 Date: Fri, 2 Mar 2012 12:06:27 +0330 From: Seyed Javad Hashemifar <[email protected]> Subject: Re: [Pw_forum] Hartree calculations for small molecules To: PWSCF Forum <pw_forum at pwscf.org> Message-ID: ??? <CAKScr_qk4E4wSbKYFXVa5NMFEPduG=06nActSvPx0VTPdyNDrw at mail.gmail.com> Content-Type: text/plain; charset="iso-8859-1" Dear Giuseppe and Paolo Thank you very much for your kind answers. I will use the classroom codes of Paolo to provide some Hartree calculations on Helium atom. Kind regards SJ Hashemifar ====================================== Seyed Javad? Hashemifar Department of Physics, Isfahan University of Technology 84156-83111 Isfahan, Iran Tel: +98 311 391 2375? ???Fax:+98 311 3912376 Email:? hashemifar at cc.iut.ac.ir Group Homepage:? ? ? http://cmsgroup.iut.ac.ir Personal Homepage:? http://hashemifar.iut.ac.ir --------------------------------------------------------------------------- On Wed, Feb 29, 2012 at 9:00 PM, Paolo Giannozzi <giannozz at democritos.it>wrote: > On Wed, 2012-02-29 at 17:26 +0330, Seyed Javad Hashemifar wrote: > > > For educational purpose, I am looking for some Hartree calculations > > on small molecules such as H2. > > not sure QE is the right tool for such a simple problem. Here some > simpler tools: >???http://www.fisica.uniud.it/~giannozz/Corsi/MQ/mq.html > > P. > -- > Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120302/1912aa69/attachment-0001.htm ------------------------------ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum End of Pw_forum Digest, Vol 57, Issue 4 *************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120302/67c75d0e/attachment-0001.htm
