Dear Q.E Users. I'm also a new user of Q.E. My? Problem now is on the plotting Bandstructure. I have followed the tutorials (PWSCF: first steps), but the confusion normally started if i want plot my? bandstructure, there are some points that did not go well when i want plot my? banstructure. my system comprises GaAs on Graphene. I have read in the archives for some answers already given on similar problem especially the answer given to (correlation at tut.by) by Paolo Giannozi. But, I still need help and more explanations on this issues: (1) Which Efermi ??.? I usually see Efermi at the end of my nscf calculations set -2.1994 eV, is it the? Efermi to consider while plotting the bandstructure? or can I set my Efermi 0.0 based on my xmgr scale which was extracted successfuly. For e.g from -10 to 10, so that my reference point? 0.0, is my Efermi?
(2)? reference E (for tics along y)? are traced every deltaE,?. This statement also not clear for me. I can see that in the tutorial, the Author used??? ??? ??? deltaE, reference E (for tics) 1.0, 6.337 and Efermi > 6.337,?? ??? However, I'm using QTiplot? for my plotting, for DOS and other plots using Qti everything goes well but Bandstructure is the main issue now. Any advice or comments regarding this problem, is of great importace to me. Best regards. Shamsu Abubakar Postgraduate Student Physics Department University Putra Malaysia say457 at yahoo.co.uk shamsuabubakar05 at gmail.com ________________________________ From: "pw_forum-request at pwscf.org" <pw_forum-request at pwscf.org> To: pw_forum at pwscf.org Sent: Friday, 22 February 2013, 19:00 Subject: Pw_forum Digest, Vol 68, Issue 29 Send Pw_forum mailing list submissions to ??? pw_forum at pwscf.org To subscribe or unsubscribe via the World Wide Web, visit ??? http://pwscf.org/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. Reg: phonon (Swetarekha Ram) ? 2. Re: Fwd:? pwscf archive engine (Ali KACHMAR) ? 3. Re: Fwd:? pwscf archive engine (Natalia Pavlenko) ? 4. Re: Fwd: pwscf archive engine (Axel Kohlmeyer) ? 5. "Bad Termination" Error (Angga Fauzi) ---------------------------------------------------------------------- Message: 1 Date: Thu, 21 Feb 2013 18:26:17 +0530 From: Swetarekha Ram <[email protected]> Subject: [Pw_forum] Reg: phonon To: pw_forum at pwscf.org Message-ID: ??? <CAFsnUVbcz9EGV=SjY8Dr_4Uym0juSOED5M5ZqvqgX7zDrLW9Rg at mail.gmail.com> Content-Type: text/plain; charset=ISO-8859-1 Dear Users, I am using the pwscf package to calculate the Tc and phonon dispersion. To analyse more details, I need some help. ? ? Can any one give idea how to get phonon linewidth ? I have done the superconducting transition temperature calculation and from that I have got Tc and Wln (K) values. Now to get the <w> and (<w>^2)^(1/2) values, what should I do. In addition, I want to plot the alpha^2 Vs frequency, from where I can get only alpha^2 data, not the alpha^2F(w) -- Swetarekha Ram, ------------------------------ Message: 2 Date: Thu, 21 Feb 2013 12:58:40 +0000 From: Ali KACHMAR <[email protected]> Subject: Re: [Pw_forum] Fwd:? pwscf archive engine To: <pw_forum at pwscf.org> Message-ID: <BAY173-W470C4CE56B74837B81BF66FEF70 at phx.gbl> Content-Type: text/plain; charset="iso-8859-1" You could look for instance into this pwscf archive. http://www.democritos.it/pipermail/pw_forum/ Best regards, Ali Kachmar Date: Thu, 21 Feb 2013 01:51:02 -0800 From: [email protected] To: pw_forum at pwscf.org Subject: Re: [Pw_forum] Fwd:? pwscf archive engine The server restarted, but the problem with access remains. Dr. Natalia Pavlenko Institute of Physics, University of Augsburg Germany Tel.: +49-821-5983666 Fax: +49-821-5983752 https://sites.google.com/site/natalia2pavlenko ? ? ? ? From: Ali Kachmar <kachmar_ali at hotmail.fr> To: PWSCF Forum <pw_forum at pwscf.org> Sent: Thursday, February 21, 2013 10:13 AM Subject: [Pw_forum] Fwd:? pwscf archive engine ? Begin forwarded message: From: Paolo Giannozzi <[email protected]> Date: 20 February, 2013 6:12:02 PM GMT+01:00 To: PWSCF Forum <pw_forum at pwscf.org> Subject: Re: [Pw_forum] pwscf archive engine Reply-To: PWSCF Forum <pw_forum at pwscf.org> On Wed, 2013-02-20 at 09:22 +0000, Ali KACHMAR wrote: I think an excellent engine for searching of QE archive is broken the server was down. It has just restarted (I hope) P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy _______________________________________________ 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 ??? ??? ??? ? ??? ??? ? -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130221/4cf8ffe4/attachment-0001.html ------------------------------ Message: 3 Date: Thu, 21 Feb 2013 05:22:19 -0800 (PST) From: Natalia Pavlenko <[email protected]> Subject: Re: [Pw_forum] Fwd:? pwscf archive engine To: PWSCF Forum <pw_forum at pwscf.org> Message-ID: ??? <1361452939.67663.YahooMailNeo at web5814.biz.mail.ne1.yahoo.com> Content-Type: text/plain; charset="iso-8859-1" Unfortunately, the "search" option is not implemented there. Best, Natalia Pavlenko From: Ali KACHMAR <[email protected]> To: pw_forum at pwscf.org Sent: Thursday, February 21, 2013 1:58 PM Subject: Re: [Pw_forum] Fwd:? pwscf archive engine You could look for instance into this pwscf archive. http://www.democritos.it/pipermail/pw_forum/ Best regards, Ali Kachmar ________________________________ Date: Thu, 21 Feb 2013 01:51:02 -0800 From: [email protected] To: pw_forum at pwscf.org Subject: Re: [Pw_forum] Fwd:? pwscf archive engine The server restarted, but the problem with access remains. ? Dr. Natalia Pavlenko Institute of Physics, University of Augsburg Germany Tel.: +49-821-5983666 Fax: +49-821-5983752 https://sites.google.com/site/natalia2pavlenko ________________________________ From: Ali Kachmar <[email protected]> To: PWSCF Forum <pw_forum at pwscf.org> Sent: Thursday, February 21, 2013 10:13 AM Subject: [Pw_forum] Fwd:? pwscf archive engine Begin forwarded message: From: Paolo Giannozzi <[email protected]> >Date: 20 February, 2013 6:12:02 PM GMT+01:00 >To: PWSCF Forum <pw_forum at pwscf.org> >Subject: Re: [Pw_forum] pwscf archive engine >Reply-To: PWSCF Forum <pw_forum at pwscf.org> > > On Wed, 2013-02-20 at 09:22 +0000, Ali KACHMAR wrote: > > >I think an excellent engine for searching of QE archive is broken >> >the server was down. It has just restarted (I hope) > >P. >-- >Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > > >_______________________________________________ >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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130221/b707ba77/attachment-0001.html ------------------------------ Message: 4 Date: Thu, 21 Feb 2013 14:31:53 +0100 From: Axel Kohlmeyer <[email protected]> Subject: Re: [Pw_forum] Fwd: pwscf archive engine To: Natalia Pavlenko <natalia at npavlenko.com>, PWSCF Forum ??? <pw_forum at pwscf.org> Message-ID: ??? <CADTmJ6F=qpHseR2CBYKrHV0ePoz0DhKzohSxbQTGcwipmOCVMg at mail.gmail.com> Content-Type: text/plain; charset=ISO-8859-1 On Thu, Feb 21, 2013 at 2:22 PM, Natalia Pavlenko <natalia at npavlenko.com> wrote: > > Unfortunately, the "search" option is not implemented there. if everything else breaks, you can always search using google and restricting the search to a domain using the "site:" qualifier: my search words site:democritos.it i often found this to yield more relevant results. only the search index isn't updated as quickly as a local search. axel. > > Best, Natalia Pavlenko > > From: Ali KACHMAR <kachmar_ali at hotmail.fr> > To: pw_forum at pwscf.org > Sent: Thursday, February 21, 2013 1:58 PM > > Subject: Re: [Pw_forum] Fwd: pwscf archive engine > > You could look for instance into this pwscf archive. > > http://www.democritos.it/pipermail/pw_forum/ > > Best regards, > Ali Kachmar > ________________________________ > Date: Thu, 21 Feb 2013 01:51:02 -0800 > From: natalia at npavlenko.com > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] Fwd: pwscf archive engine > > The server restarted, but the problem with access remains. > > Dr. Natalia Pavlenko > Institute of Physics, University of Augsburg > Germany > Tel.: +49-821-5983666 > Fax: +49-821-5983752 > https://sites.google.com/site/natalia2pavlenko > > ________________________________ > From: Ali Kachmar <kachmar_ali at hotmail.fr> > To: PWSCF Forum <pw_forum at pwscf.org> > Sent: Thursday, February 21, 2013 10:13 AM > Subject: [Pw_forum] Fwd: pwscf archive engine > > > Begin forwarded message: > > From: Paolo Giannozzi <giannozz at democritos.it> > Date: 20 February, 2013 6:12:02 PM GMT+01:00 > To: PWSCF Forum <pw_forum at pwscf.org> > Subject: Re: [Pw_forum] pwscf archive engine > Reply-To: PWSCF Forum <pw_forum at pwscf.org> > > On Wed, 2013-02-20 at 09:22 +0000, Ali KACHMAR wrote: > > I think an excellent engine for searching of QE archive is broken > > > the server was down. It has just restarted (I hope) > > P. > -- > Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > > > _______________________________________________ > 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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer? akohlmey at gmail.com? http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy. ------------------------------ Message: 5 Date: Thu, 21 Feb 2013 20:09:22 -0800 (PST) From: Angga Fauzi <[email protected]> Subject: [Pw_forum] "Bad Termination" Error To: "Pw_forum at pwscf.org" <Pw_forum at pwscf.org> Message-ID: ??? <1361506162.85524.YahooMailNeo at web161301.mail.bf1.yahoo.com> Content-Type: text/plain; charset="iso-8859-1" Dear PWscf users, I was trying to run nscf calculation for my system. Suddenly, the process was interrupted. I started the process again using restart_mode='restart', but it didn't work and "Bad Termination" error was appear. Could anyone tell me how to overcome this problem? Best regards, Angga ? Angga Dito Fauzi Undergraduate Student Department of Physics, Faculty of Mathematics and Natural Sciences Universitas Indonesia, Depok 16424, Indonesia Phone: +628124139348 Email: angga_dito_fauzi at yahoo.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130221/d0ed7027/attachment-0001.html ------------------------------ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum End of Pw_forum Digest, Vol 68, Issue 29 **************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130225/25180af0/attachment.html
