[Pw_forum] band structure for a 72 C atom supercell
Dear Prof. Sclauzero: Thanks very much for your helpful information! Best Wishes! Yours Sincerely, L. F. Huang > Date: Mon, 5 Dec 2011 08:56:34 +0100 > From: Gabriele Sclauzero > Subject: Re: [Pw_forum] band structure for a 72 C atom supercell > To: PWSCF Forum > Message-ID: > Content-Type: text/plain; charset="utf-8" > > Dear Elie and Huang, > > Il giorno 04/dic/2011, alle ore 09.51, lfhuang ha scritto: > > > Dear Elie: > > This problem is just caused by the fact that the bands at each k point are > > not sorted according to their symmetry. > > The bands from pw.x are sorted according to their energy eigenvalue, if you > want them sorted "by symmetry" you need to use bands.x after the nscf run. > Please have a look at Doc/INPUT_BANDS.txt, the input is very simple. You can > choose between two different "sorting" algorithms, one built directly upon > symmetry properties of the wavefunctions, and another which uses the overlaps > between wavefunctions at neighboring k-points. > > > It probably has been mentioned many times on this Forum. > > Indeed, it has. > > > I don't known whether the symmetry sorting of electronic band dispersions > > have been realized in QE. > > It is implemented in PP/sym_band.f90 > > > Regards, > > > Gabriele > > > If not, I may do this job when time permits. > > > > Hope this be of some use to you. > > > > Best Wishes! > > > > Yours Sincerely, > > L. F. Huang > > > > -- > > == > > L.F.Huang ?, Electronic Structure and Phonon Physics > > == > > Add: Research Laboratory for Computational Materials Sciences, > > Instutue of Solid State Physics,the Chinese Academy of Sciences, > > P.O.Box 1129, Hefei 230031, P.R.China > > Tel: 86-551-5591440(office) > > Fax: 86-551-5591434 > > == > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > ? Gabriele Sclauzero, EPFL SB ITP CSEA >PH H2 462, Station 3, CH-1015 Lausanne > -- == L.F.Huang ?, Electronic Structure and Phonon Physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591440(office) Fax: 86-551-5591434 == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111205/e5c2cb90/attachment.htm
[Pw_forum] band structure for a 72 C atom supercell
Dear Professor Sclauzero, Thanks very much for this important piece of information, Elie From: gabriele.sclauz...@epfl.ch Date: Mon, 5 Dec 2011 08:56:34 +0100 To: pw_forum at pwscf.org Subject: Re: [Pw_forum] band structure for a 72 C atom supercell Dear Elie and Huang, Il giorno 04/dic/2011, alle ore 09.51, lfhuang ha scritto:Dear Elie: This problem is just caused by the fact that the bands at each k point are not sorted according to their symmetry. The bands from pw.x are sorted according to their energy eigenvalue, if you want them sorted "by symmetry" you need to use bands.x after the nscf run.Please have a look at Doc/INPUT_BANDS.txt, the input is very simple. You can choose between two different "sorting" algorithms, one built directly upon symmetry properties of the wavefunctions, and another which uses the overlaps between wavefunctions at neighboring k-points. It probably has been mentioned many times on this Forum. Indeed, it has. I don't known whether the symmetry sorting of electronic band dispersions have been realized in QE. It is implemented in PP/sym_band.f90 Regards, Gabriele If not, I may do this job when time permits. Hope this be of some use to you. Best Wishes! Yours Sincerely, L. F. Huang -- == L.F.Huang ?, Electronic Structure and Phonon Physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591440(office) Fax: 86-551-5591434 == ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne ___ 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/20111205/bc064034/attachment.htm
[Pw_forum] band structure for a 72 C atom supercell
Dear Elie and Huang, Il giorno 04/dic/2011, alle ore 09.51, lfhuang ha scritto: > Dear Elie: > This problem is just caused by the fact that the bands at each k point are > not sorted according to their symmetry. The bands from pw.x are sorted according to their energy eigenvalue, if you want them sorted "by symmetry" you need to use bands.x after the nscf run. Please have a look at Doc/INPUT_BANDS.txt, the input is very simple. You can choose between two different "sorting" algorithms, one built directly upon symmetry properties of the wavefunctions, and another which uses the overlaps between wavefunctions at neighboring k-points. > It probably has been mentioned many times on this Forum. Indeed, it has. > I don't known whether the symmetry sorting of electronic band dispersions > have been realized in QE. It is implemented in PP/sym_band.f90 Regards, Gabriele > If not, I may do this job when time permits. > > Hope this be of some use to you. > > Best Wishes! > > Yours Sincerely, > L. F. Huang > > -- > == > L.F.Huang ?, Electronic Structure and Phonon Physics > == > Add: Research Laboratory for Computational Materials Sciences, > Instutue of Solid State Physics,the Chinese Academy of Sciences, > P.O.Box 1129, Hefei 230031, P.R.China > Tel: 86-551-5591440(office) > Fax: 86-551-5591434 > == > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111205/a1e5172c/attachment.htm
[Pw_forum] band structure for a 72 C atom supercell
> Dear Wu, > Thanks for your reply. Is there any other executable that does this?what about Gnuplot? does it follow the same procedure or is different? > Thanks again > Elie The band information can be found in the stdout of pw.x in text. Any graph tool include gnuplot and xmgrace should be OK to display them, however it may be necessary to rearrange the data to an usable format by yourself. -- Wu Feng Chemistry and Molecular Engineering, Peking University --
[Pw_forum] band structure for a 72 C atom supercell
Dear Elie: This problem is just caused by the fact that the bands at each k point are not sorted according to their symmetry. It probably has been mentioned many times on this Forum. You can have a look at the difference between the magnitude sorting and symmetry sorting in the web page below: http://blog.sciencenet.cn/home.php?mod=space=345795=blog=422819 where phonon dispersions of graphene are given as examples, and the basic algorithm should be applicable to the symmetry sorting of electronic band dispersions. I don't known whether the symmetry sorting of electronic band dispersions have been realized in QE. If not, I may do this job when time permits. Hope this be of some use to you. Best Wishes! Yours Sincerely, L. F. Huang -- == L.F.Huang ?, Electronic Structure and Phonon Physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591440(office) Fax: 86-551-5591434 == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111204/74d42621/attachment.htm
[Pw_forum] band structure for a 72 C atom supercell
At Sat, 3 Dec 2011 13:53:03 +, Elie M writes: >Dear all, >I computed the electronic band structure of a 72 Carbon atom supercell but the result shows a lot of wiggles in the ? energies? Do I have to use more points or might it be due to something else? >You will find the ps plot attached >Regards >Elie MoujaesUnIVERISTY od NottinghamNG7 2RDUK In my experience the band structure plotted by plotband.x may give unphysical band crossing. You can just plot the raw data in the original order to avoid this, however band-crossing will be totally lost. -- Wu Feng Chemistry and Molecular Engineering, Peking University --
[Pw_forum] band structure for a 72 C atom supercell
Dear Wu, Thanks for your reply. Is there any other executable that does this?what about Gnuplot? does it follow the same procedure or is different? Thanks again Elie > From: kalamaillist at gmail.com > To: pw_forum at pwscf.org > Date: Sun, 4 Dec 2011 00:01:59 +0800 > Subject: Re: [Pw_forum] band structure for a 72 C atom supercell > > At Sat, 3 Dec 2011 13:53:03 +, Elie M writes: > > >Dear all, > >I computed the electronic band structure of a 72 Carbon atom supercell but > the result shows a lot of wiggles in the ? energies? Do I have to use more > points or might it be due to something else? > >You will find the ps plot attached > >Regards > > >Elie MoujaesUnIVERISTY od NottinghamNG7 2RDUK > > In my experience the band structure plotted by plotband.x may give > unphysical band crossing. You can just plot the raw data in the original > order to avoid this, however band-crossing will be totally lost. > > -- > Wu Feng > Chemistry and Molecular Engineering, Peking University > -- > > ___ > 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/20111203/0ad80547/attachment.htm
[Pw_forum] band structure for a 72 C atom supercell
Dear all, I computed the electronic band structure of a 72 Carbon atom supercell but the result shows a lot of wiggles in the energies? Do I have to use more points or might it be due to something else? You will find the ps plot attached Regards Elie MoujaesUnIVERISTY od NottinghamNG7 2RDUK -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111203/560ba7cf/attachment-0001.htm -- next part -- A non-text attachment was scrubbed... Name: GB72.bands.ps Type: application/postscript Size: 49174 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20111203/560ba7cf/attachment-0001.ps
