<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Oh God ..........<br>So Sad on the death of Dr. Eyvaz Isaev. <br><br><br>Muhammad Zafar<br>
PhD Scholar<br>
Department of Physics<br>
The Islamia University of Bahawalpur,Pakistan<br><br>--- On <b>Fri, 3/2/12, pw_forum-request@pwscf.org <i><pw_forum-request@pwscf.org></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: pw_forum-request@pwscf.org <pw_forum-request@pwscf.org><br>Subject: Pw_forum Digest, Vol 57, Issue 4<br>To: pw_forum@pwscf.org<br>Date: Friday, March 2, 2012, 1:42 PM<br><br><div class="plainMail">Send Pw_forum mailing list submissions to<br> <a ymailto="mailto:pw_forum@pwscf.org" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a><br><br>To subscribe or unsubscribe via the World Wide Web, visit<br> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>or, via email, send a message with subject or body 'help' to<br> <a
ymailto="mailto:pw_forum-request@pwscf.org" href="/mc/compose?to=pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a><br><br>You can reach the person managing the list at<br> <a ymailto="mailto:pw_forum-owner@pwscf.org" href="/mc/compose?to=pw_forum-owner@pwscf.org">pw_forum-owner@pwscf.org</a><br><br>When replying, please edit your Subject line so it is more specific<br>than "Re: Contents of Pw_forum digest..."<br><br><br>Today's Topics:<br><br> 1. Error in using bands_FS.x to get Fermi surface, (Chan-Woo Lee)<br> 2. Re: Error in using bands_FS.x to get Fermi surface, (GAO Zhe)<br> 3. Eyvaz Isaev (Paolo Giannozzi)<br> 4. Re: Hartree calculations for small molecules<br> (Seyed Javad Hashemifar)<br><br><br>----------------------------------------------------------------------<br><br>Message: 1<br>Date: Thu, 1 Mar 2012 22:08:12 -0500<br>From:
"Chan-Woo Lee" <<a ymailto="mailto:cwandtj@gmail.com" href="/mc/compose?to=cwandtj@gmail.com">cwandtj@gmail.com</a>><br>Subject: [Pw_forum] Error in using bands_FS.x to get Fermi surface,<br>To: <<a ymailto="mailto:pw_forum@pwscf.org" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <000f01ccf821$b57a6b90$206f42b0$@gmail.com><br>Content-Type: text/plain; charset="us-ascii"<br><br>Dear QE developers and users,<br><br> <br><br>I am trying to get Fermi surface using kvecs_FS.x and bands_FS.x. I have<br>followed example08 and have succeeded to get K-points using kvecs_FS.x.<br>However, I got following error message when I execute bands_FS.x:<br><br> <br><br>At line 230 of file bands_FS.f90<br><br>Fortran runtime error: Bad real number in item 13 of list input<br><br> <br><br>Line 230 of bands_FS.f90 is about reading spin-up energies.. But I have no<br>idea why the code is not working. FYI, I added my input
files for kvecs_FS.x<br>and bands_FS.x:<br><br> <br><br>kvecs_FS.in:<br><br> <br><br>0.317093 0.00 0.00<br><br>0.00 0.317093 0.00<br><br>0.00 0.00 0.317093<br><br>12 12 12<br><br>CWrium<br><br> <br><br>input_FS.in:<br><br> <br><br>10 14<br><br>22.8158<br><br>CWrium<br><br>12 12 12<br><br>0.317093 0.00 0.00<br><br>0.00 0.317093 0.00<br><br>0.00 0.00 0.317093<br><br> <br><br>Here, 10 14 are min. and max. band no. (no. of bands for my SCF calc. is<br>20), and 22.8158 is Fermi energy. <br><br> <br><br>Again, your help will truly be appreciated. I cc'ed Dr. Eyvaz Isaev who is<br>the author of the two codes. <br><br> <br><br>Sincerely,<br><br> <br><br>Chan-Woo<br><br> <br><br> <br><br>-------<br>Chan-Woo Lee, Ph.D.<br><br>Postdoctoral Research Associate<br><br> <br><br>Department of Chemistry<br>University of Pennsylvania<br>231 South 34th Street<br>Philadelphia, PA 19104-6323
<br>Phone: 1-215-898-3564 (Office)<br><br><br><br> <br><br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20120301/20d8ad7e/attachment.html" target="_blank">http://www.democritos.it/pipermail/pw_forum/attachments/20120301/20d8ad7e/attachment.html</a> <br><br>------------------------------<br><br>Message: 2<br>Date: Fri, 2 Mar 2012 13:02:12 +0800 (CST)<br>From: "GAO Zhe" <<a ymailto="mailto:flux_ray12@163.com" href="/mc/compose?to=flux_ray12@163.com">flux_ray12@163.com</a>><br>Subject: Re: [Pw_forum] Error in using bands_FS.x to get Fermi<br> surface,<br>To: <a ymailto="mailto:pw_forum@pwscf.org" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Message-ID: <<a ymailto="mailto:437a2cf1.1af57.135d1c969fe.Coremail.flux_ray12@163.com"
href="/mc/compose?to=437a2cf1.1af57.135d1c969fe.Coremail.flux_ray12@163.com">437a2cf1.1af57.135d1c969fe.Coremail.flux_ray12@163.com</a>><br>Content-Type: text/plain; charset="gbk"<br><br>I checked the code of bands_FS.f90, and found like this:<br> open(12,file='input_FS')<br><br> read(12,*) n_start, n_last<br> read(12,*) E_fermi<br> read(12,*) sysname<br> read(12,*) na,nb, nc<br> read(12,*) x(1),x(2),x(3)<br> read(12,*) y(1),y(2),y(3)<br> read(12,*) z(1),z(2),z(3)<br>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.<br>The
more ditailed process is in example 08.<br><br>--<br>GAO Zhe<br>CMC Lab, Materials Science & Engineering Department,<br>Seoul National University, South Korea<br> <br><br>At 2012-03-02 11:08:12,"Chan-Woo Lee" <<a ymailto="mailto:cwandtj@gmail.com" href="/mc/compose?to=cwandtj@gmail.com">cwandtj@gmail.com</a>> wrote:<br><br><br>Dear QE developers and users,<br><br> <br><br>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:<br><br> <br><br>At line 230 of file bands_FS.f90<br><br>Fortran runtime error: Bad real number in item 13 of list input<br><br> <br><br>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:<br><br> <br><br>kvecs_FS.in:<br><br> <br><br>0.317093
0.00 0.00<br><br>0.00 0.317093 0.00<br><br>0.00 0.00 0.317093<br><br>12 12 12<br><br>CWrium<br><br> <br><br>input_FS.in:<br><br> <br><br>10 14<br><br>22.8158<br><br>CWrium<br><br>12 12 12<br><br>0.317093 0.00 0.00<br><br>0.00 0.317093 0.00<br><br>0.00 0.00 0.317093<br><br> <br><br>Here, 10 14 are min. and max. band no. (no. of bands for my SCF calc. is 20), and 22.8158 is Fermi energy.<br><br> <br><br>Again, your help will truly be appreciated. I cc?ed Dr. Eyvaz Isaev who is the author of the two codes.<br><br> <br><br>Sincerely,<br><br> <br><br>Chan-Woo<br><br> <br><br> <br><br>-------<br>Chan-Woo Lee, Ph.D.<br><br>Postdoctoral Research Associate<br><br> <br><br>Department of Chemistry<br>University of Pennsylvania<br>231 South 34th Street<br>Philadelphia, PA 19104-6323<br>Phone: 1-215-898-3564 (Office)<br><br><br><br> <br>-------------- next part --------------<br>An HTML
attachment was scrubbed...<br>URL: <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20120302/ddc3f215/attachment-0001.htm" target="_blank">http://www.democritos.it/pipermail/pw_forum/attachments/20120302/ddc3f215/attachment-0001.htm</a> <br><br>------------------------------<br><br>Message: 3<br>Date: Fri, 02 Mar 2012 08:44:11 +0100<br>From: Paolo Giannozzi <<a ymailto="mailto:giannozz@democritos.it" href="/mc/compose?to=giannozz@democritos.it">giannozz@democritos.it</a>><br>Subject: [Pw_forum] Eyvaz Isaev<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a ymailto="mailto:1330674251.26056.5.camel@fe12lx.fisica.uniud.it" href="/mc/compose?to=1330674251.26056.5.camel@fe12lx.fisica.uniud.it">1330674251.26056.5.camel@fe12lx.fisica.uniud.it</a>><br>Content-Type: text/plain<br><br>I have the regret to announce that Prof. Dr. Eyvaz
Isaev, <br>author of QHA and PlotPhon packages, passed away on Sept.11, 2011<br><br>P.<br>-- <br>Paolo Giannozzi, IOM-Democritos and University of Udine, Italy<br><br><br><br><br>------------------------------<br><br>Message: 4<br>Date: Fri, 2 Mar 2012 12:06:27 +0330<br>From: Seyed Javad Hashemifar <<a ymailto="mailto:hashemifar@cc.iut.ac.ir" href="/mc/compose?to=hashemifar@cc.iut.ac.ir">hashemifar@cc.iut.ac.ir</a>><br>Subject: Re: [Pw_forum] Hartree calculations for small molecules<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br> <CAKScr_qk4E4wSbKYFXVa5NMFEPduG=<a ymailto="mailto:06nActSvPx0VTPdyNDrw@mail.gmail.com" href="/mc/compose?to=06nActSvPx0VTPdyNDrw@mail.gmail.com">06nActSvPx0VTPdyNDrw@mail.gmail.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>Dear Giuseppe and Paolo<br>Thank you very much for your
kind answers.<br>I will use the classroom codes of Paolo to provide some Hartree<br>calculations on Helium atom.<br>Kind regards<br>SJ Hashemifar<br>======================================<br>Seyed Javad Hashemifar<br>Department of Physics, Isfahan University of Technology<br>84156-83111 Isfahan, Iran<br>Tel: +98 311 391 2375 Fax:+98 311 3912376<br>Email: <a ymailto="mailto:hashemifar@cc.iut.ac.ir" href="/mc/compose?to=hashemifar@cc.iut.ac.ir">hashemifar@cc.iut.ac.ir</a><br>Group Homepage: <a href="http://cmsgroup.iut.ac.ir" target="_blank">http://cmsgroup.iut.ac.ir</a><br>Personal Homepage: <a href="http://hashemifar.iut.ac.ir" target="_blank">http://hashemifar.iut.ac.ir</a><br>---------------------------------------------------------------------------<br><br><br>On Wed, Feb 29, 2012 at 9:00 PM, Paolo Giannozzi <<a ymailto="mailto:giannozz@democritos.it"
href="/mc/compose?to=giannozz@democritos.it">giannozz@democritos.it</a>>wrote:<br><br>> On Wed, 2012-02-29 at 17:26 +0330, Seyed Javad Hashemifar wrote:<br>><br>> > For educational purpose, I am looking for some Hartree calculations<br>> > on small molecules such as H2.<br>><br>> not sure QE is the right tool for such a simple problem. Here some<br>> simpler tools:<br>> <a href="http://www.fisica.uniud.it/%7Egiannozz/Corsi/MQ/mq.html" target="_blank">http://www.fisica.uniud.it/~giannozz/Corsi/MQ/mq.html</a><br>><br>> P.<br>> --<br>> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy<br>><br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="/mc/compose?to=Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum"
target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>><br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20120302/1912aa69/attachment-0001.htm" target="_blank">http://www.democritos.it/pipermail/pw_forum/attachments/20120302/1912aa69/attachment-0001.htm</a> <br><br>------------------------------<br><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="/mc/compose?to=Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br><br>End of Pw_forum Digest, Vol 57, Issue 4<br>***************************************<br></div></blockquote></td></tr></table>