[Pw_forum] How can I remove the dots on the lines in the band structure pictures created by plotband.x?
Hello,everyone, I have plotted a band structure picture, using plotband.x. But I want to remove the dots on the lines, how can I make it? These dots correspond to the k-points I used for calculations. Thanks very much! Bests, li-ming-fan -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081206/da340307/attachment.htm
[Pw_forum] Band Structure Diagram Error (In2O3)
Hello everyone, I am trying to calculate the band structure for In2O3 (Bixbyite structure, Ia-3) using PWSCF. I am familiar with the examples for Carbon and Silicon and have run them successfully; however, this one is giving me trouble. I run the self-consistent input first as usual for automatic generation of k- points (4x4x4). Then, I run the .nscf calculation and attempt to sample the high-symmetry bands: H: 0.5, -0.5, 0.5 N: 0.25, 0.25, 0.25 P: 0, 0, 0.5 However, I run into the error: %%% %%% task # 0 from d_&_i : error # 1 some nodes have no k-points %%% %%% After extensive searching and manipulation of how the k-points are sampled, I cannot determine what is going wrong. Any advice, links, or suggestions would be greatly appreciated. Thanks in advance. Alexander Adler Department of Materials Science Northwestern University materialsman at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081206/97f88144/attachment.htm
[Pw_forum] Band Structure Diagram Error (In2O3)
Dear Alexander, I can suggest that you ask a large amount of CPUs. Try reducing CPU number. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com --- On Sun, 12/7/08, Alexander Adler wrote: > From: Alexander Adler > Subject: [Pw_forum] Band Structure Diagram Error (In2O3) > To: pw_forum at pwscf.org > Date: Sunday, December 7, 2008, 1:48 AM > Hello everyone, > > I am trying to calculate the band structure for In2O3 > (Bixbyite structure, Ia-3) using PWSCF. > > I am familiar with the examples for Carbon and Silicon and > have run them successfully; however, this one is giving me > trouble. I run the self-consistent input first as usual for > automatic generation of k-points (4x4x4). Then, I run the > .nscf calculation and attempt to sample the high-symmetry > bands: > H: 0.5, -0.5, 0.5 > N: 0.25, 0.25, 0.25 > P: 0, 0, 0.5 > > However, I run into the error: > %% > task # 0 > from d_&_i : error # 1 > some nodes have no k-points > %% > > After extensive searching and manipulation of how the > k-points are sampled, I cannot determine what is going > wrong. > > Any advice, links, or suggestions would be greatly > appreciated. Thanks in advance. > > Alexander Adler > Department of Materials Science > Northwestern University > materialsman at gmail.com___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
[Pw_forum] About band diagram calculation
Dear all, I am new to the computation world, and recently I start to calculate band diagram. However I have a question, how to know which specific k points (symmetry points) I should use for some special structures? Like if I have a rutile or perovskite structure material. Thanks for the help! Yi-Kai
[Pw_forum] About band diagram calculation
Dear Yi-Kai, --- On Sat, 12/6/08, Yi-Kai Huang wrote: > > I am new to the computation world Welcome! > However I have a question, how to know which specific k-points > (symmetry points) I should use for some special structures? > Like if I have a rutile or perovskite structure material. > Well, surfing on Bilbao Crystallographic Server is a good idea, as it was suggested. Nevertheless, I suggest first you should read some textbooks before (at least, after) doing such kind calculations. The reason is that you should know what is the reciprocal lattice, Brillouin zone, high symmetry points, high symmetry directions, etc. etc. I can not remember all textbooks in this fields, but there are few very famous and it is worth reading at least one of them. 1. Aschroft & Mermin, Solid State Physics, 2. C. Kittel, Introduction to Solid State Physics 3. Richard Martin, Electronic Structure: Basic Theory and Practical Methods 4. J. Kohanoff, Electronic Structure calculations for Solids and Molecules 5. J.Callaway, Energy bands theory 6. H.Jones, Theory of Brilloiun zones and Electronic states in Crystals Etc. etc. etc. Happy reading! By the way, provide your affiliation if you wish to be answered. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > From: Yi-Kai Huang > Subject: [Pw_forum] About band diagram calculation > To: pw_forum at pwscf.org > Date: Saturday, December 6, 2008, 9:03 AM > Dear all, , and recently I start to > calculate > band diagram. > Thanks for the help! > > Yi-Kai > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
[Pw_forum] Scf can converge, But Band can not converge
Dear Weiguang, --- On Sat, 12/6/08, Weiguang Chen wrote: Actually, there are 2 issues from your question. 1. > c_bands: 1 eigenvalues not converged This one is harmless, and it is not connected with the message you obtained. For this one please read Users Guide, Troubleshooting. 2. > from davcio : error #10 > error while reading from file As you can see the program tells you that something is wrong with inut/output files, as corrupted files, full disk. etc. So, you can restart your job. If the error still exists, check whether your hard disk is full or you do not share a filname. Please provide your affiliation. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com -
[Pw_forum] Scf can converge, But Band can not converge
Hi, I am a pwscf newbie, i want to get a band structure. Firstly, i have done the scf calculation,and it can be converged well, but the next step band calculation, the following information show: Band Structure Calculation Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged %% from davcio : error #10 error while reading from file %% stopping ... What's the probably problem?How can i do? Thanks -- Best Wishes ChenWeiguang -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081206/77ef17d0/attachment.htm
[Pw_forum] high symmetry points
Dear Sir... for plotting band structure for such structure you can first calculate band structure at such special points (we call them high symmetry points). for your specific points please refer to this useful website: http://www.cryst.ehu.es/ in space group table click on KVEC and then enter the number of your structure for example 225 for FCC OR 221 FOR bcc...PEROVISKE I don't know?. my greetings Mr Benamrani Ammar Optoelectronic Lab. ?S?tif UNiversity Algeria -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081206/703ee57b/attachment.htm
