[Pw_forum] a2F calculation
Hi, I have ben trying to calculate spectral function a2F with respect to phonon frequency cm-1. At the end of my calculation I get the files: dyna2F, a2Fdos, a2Fq2r I see that they contain some column data. Which one of these files does contain the information of a2F-frequency ? Hasan Sahin -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101027/590f0ea6/attachment.htm
[Pw_forum] 'Tetrahedra' and 'scf'
Hi, I think it would be helpful and appreciated to keep scf with tetrahedron method, at least to make accurate SCF calculations. It would also be fine if the program just don't calculate the forces when the tetrahedron methos is chosen, and give a warning for the beginners "forces are not variational. Use other smearing method" > according to changelog-4.2, the tetrahedron method was forbidden to be used > for scf at *2010-03-25.* > What is the reason? > >forces are not variational, i.e. are not the derivative of the energy. >This shouldn't be a big problem if you do not calculate forces, though. Best regards -- Eduardo Menendez Departamento de Fisica Facultad de Ciencias Universidad de Chile Phone: (56)(2)9787439 URL: http://fisica.ciencias.uchile.cl/~emenendez They did it! -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101027/8e32b84a/attachment.htm
[Pw_forum] 'Tetrahedra' and 'scf'
Dear Prof. Giannozzi, first of all, I'm sorry for the typo. Thank you for the quick reply too! It is true that Hellmann-Feynman theorem does not work for the tetrahedron method, but for scf it should not be a problem. Should it? 2010/10/27 Paolo Giannozzi > ?? ? wrote: > > > according to changelog-4.2, the tetrahedron method was forbidden to be > > used for scf at *2010-03-25.* > > What is the reason? > > forces are not variational, i.e. are not the derivative of the energy. > This shouldn't be a big problem if you do not calculate forces, though. > > > Probably, the best person to answer the question is Prof. Gianozzi. > > I don't know any Prof. "Gianozzi". Who is he? > > P. > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Best regards, Max Popov Ph.D. student Materials center Leoben (MCL), Leoben, Austria. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101027/8adb4ded/attachment.htm
[Pw_forum] 'Tetrahedra' and 'scf'
?? ? wrote: > according to changelog-4.2, the tetrahedron method was forbidden to be > used for scf at *2010-03-25.* > What is the reason? forces are not variational, i.e. are not the derivative of the energy. This shouldn't be a big problem if you do not calculate forces, though. > Probably, the best person to answer the question is Prof. Gianozzi. I don't know any Prof. "Gianozzi". Who is he? P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
[Pw_forum] 'Tetrahedra' and 'scf'
Hi everyone, according to changelog-4.2, the tetrahedron method was forbidden to be used for scf at *2010-03-25.* What is the reason? Probably, the best person to answer the question is Prof. Gianozzi. -- Best regards, Max Popov Ph.D. student Materials center Leoben (MCL), Leoben, Austria. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101027/41396cd3/attachment.htm
[Pw_forum] 'Tetrahedra' and 'scf'
On 10/27/10 3:35 PM, Paolo Giannozzi wrote: >> Probably, the best person to answer the question is Prof. Gianozzi. > I don't know any Prof. "Gianozzi". Who is he? The good-humored, but unhelpful, brother. nicola :-) -- - Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
[Pw_forum] a2F calculation
Hi, Definitely, a2Fdos! The first column is \omega, the second one is total a2Fdos, others are mode-projected a2Fdos. Please, provide your affiliation when post a question to the forum. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com From: HASAN SAH?N To: pw_forum at pwscf.org Sent: Wed, October 27, 2010 10:16:15 PM Subject: [Pw_forum] a2F calculation Hi, I have ben trying to calculate spectral function a2F with respect to phonon frequency cm-1. At the end of my calculation I get the files: dyna2F, a2Fdos, a2Fq2r I see that they contain some column data. Which one of these files does contain the information of a2F-frequency ? Hasan Sahin -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101027/2d6c1b47/attachment-0001.htm
[Pw_forum] vc-relax-temperature
ali kazempour wrote: > what does T indicate in vc-relax output? in damped dynamics? average kinetic energy of the atoms = 3K_b T/2. If you are not at equilibrium, the kinetic energy will increase, then decrease during the simulation due to the damping P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
[Pw_forum] anything wrong with my wannier calculation?
Dear all, I am doing a test on the WANNIER90. The system is very simple, GaAs, which is the same as EXAMPLE01. I did the wannier calculations after SCF, NSCF and pw2wan. For the wannier orbitals, I want to interplate 8 for which the initial projection is based on Ga:l=0;l=1 and As:l=0;l=1. However, the final result of $NAME_hr.dat shows that the wannier orbitals are nonorthogonal on the same site because the overlap matrix has non-zero elements among wannier orbitals either on the Ga or on the As. Is there anything wrong with my Calculation? Any suggestion will be appreciated. Thanks a lot. Best regards, Mithra Chan -- Dr. Mithra Chan, Department of Physics, National University of Singapore, Singapore chan.mithra at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101027/44f8c846/attachment.htm
[Pw_forum] anything wrong with my wannier calculation?
Dear Mithra, 1) start by plotting the wannier functions, and see if they look like sp3 orbitals. 2) Have you done a proper disentanglement ? What you want is to extract 4 bands from the conduction manifold (plus the 4 valence). 3) maybe post followups (with more detail) on the wannier 90 mailing list, rather than pw_forum: http://www.wannier.org/forum.html nicola On 10/27/10 11:39 AM, Mithra Chan wrote: > Dear all, > > I am doing a test on the WANNIER90. The system is very simple, GaAs, > which is the same as EXAMPLE01. I did the wannier calculations after > SCF, NSCF and pw2wan. For the wannier orbitals, I want to interplate 8 > for which the initial projection is based on Ga:l=0;l=1 and > As:l=0;l=1. However, the final result of $NAME_hr.dat shows that the > wannier orbitals are nonorthogonal on the same site because the > overlap matrix has non-zero elements among wannier orbitals either on > the Ga or on the As. Is there anything wrong with my Calculation? Any > suggestion will be appreciated. > > Thanks a lot. > > Best regards, > > Mithra Chan > > -- > Dr. Mithra Chan, > Department of Physics, National University of Singapore, Singapore > chan.mithra at gmail.com <mailto:chan.mithra at gmail.com> -- - Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101027/cc1b3588/attachment.htm
[Pw_forum] The problem of calculating electron localization function (ELF) in QE-4.2.1
Dear Jiayu, even so, I can not do the calculation because of the error as follows, At line 81 of file error_handler.f90 Fortran runtime error: Read-only file system At line 81 of file error_handler.f90 Fortran runtime error: Read-only file system At line 81 of file error_handler.f90 Fortran runtime error: Read-only file system At line 81 of file error_handler.f90 Fortran runtime error: Read-only file system At line 81 of file error_handler.f90 Fortran runtime error: Read-only file system 2010/10/26 jiayudai > Dear developers, > > Recently, when i was calculating the ELF using the new version of code, i > found that there were some problems. The elf using 4.2.1 code was not right, > the values were from 0.0 to 1.0, but the exact values should be from 0.5 to > 1.0. Besides, when i changed to use the 4.0.5 code, the values were right.. > I diff the two source codes, there are some difference in them. So, could > you please fix the problem in the new code? > > Thanks. > > Jiayu > > --- > Jiayu Dai > Department of Physics > National University of Defense Technology, > Changsha, 410073, P R China > - > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Yours Regards, chenjie GU EEE,Nanyang Technoligical University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101027/12ca49b0/attachment.htm
[Pw_forum] problem in electron localization function
Dearv All, when I do the electron localization function calculation by use ./pp.x, there always has the error as follows, At line 81 of file error_handler.f90 Fortran runtime error: Read-only file system At line 81 of file error_handler.f90 Fortran runtime error: Read-only file system At line 81 of file error_handler.f90 Fortran runtime error: Read-only file system At line 81 of file error_handler.f90 Fortran runtime error: Read-only file system At line 81 of file error_handler.f90 Fortran runtime error: Read-only file system is there any one has the same problem, and can give me some suggestion? Thanks in advance. -- Yours Regards, chenjie GU EEE,Nanyang Technoligical University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101027/4d2812f9/attachment.htm
