[Pw_forum] Born effective charge
Dear Prof. Baroni, You are completely right. Here are the input files for Phonon calculation as an attachment. Yours, M. Abbasnejad On Wed, Dec 2, 2009 at 10:18 PM, Stefano Baroni wrote: > How can we know if you do not provide any details on your input files? SB > > On Dec 2, 2009, at 9:41 AM, mohaddeseh abbasnejad wrote: > > Hi, > > Trying to calculate the born effective charges of my case, I get NAN. The > structure has been relaxed carefully. > What may cause the problem? > Thanks for any comment. > > Yours, > M. Abbasnejad > University of Tehran > > -- > - > > Mohaddeseh Abbasnejad, > Room No. 323, Department of Physics, > University of Tehran, North Karegar Ave., > Tehran, P.O. Box: 14395-547- IRAN > Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 > Cellphone: +989177317514 > E-Mail: m.abbasnejad at gmail.com > Website: http://physics.ut.ac.ir > > - > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > >--- > Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste > http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / > stefanobaroni (skype) > > La morale est une logique de l'action comme la logique est une morale de > la pens?e - Jean Piaget > > Please, if possible, don't send me MS Word or PowerPoint attachments > Why? See: http://www.gnu.org/philosophy/no-word-attachments.html > > > > > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +989177317514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir ----- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091202/d6cbb623/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: ph.in Type: application/octet-stream Size: 260 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20091202/d6cbb623/attachment.obj -- next part -- A non-text attachment was scrubbed... Name: test.in Type: application/octet-stream Size: 933 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20091202/d6cbb623/attachment-0001.obj
[Pw_forum] Born effective charge
How can we know if you do not provide any details on your input files? SB On Dec 2, 2009, at 9:41 AM, mohaddeseh abbasnejad wrote: > Hi, > > Trying to calculate the born effective charges of my case, I get NAN. The > structure has been relaxed carefully. > What may cause the problem? > Thanks for any comment. > > Yours, > M. Abbasnejad > University of Tehran > > -- > - > > Mohaddeseh Abbasnejad, > Room No. 323, Department of Physics, > University of Tehran, North Karegar Ave., > Tehran, P.O. Box: 14395-547- IRAN > Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 > Cellphone: +989177317514 > E-Mail: m.abbasnejad at gmail.com > Website: http://physics.ut.ac.ir > > - > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091202/8cc97332/attachment-0001.htm
[Pw_forum] Born effective charge
Dear Mohaddeseh, Well, let us calculate total number of valence electrons for TiO2: 12+2*6=24, thus, total number of completely filled bands is 24/2=12, not 16, if CaF2-type TiO2 is semiconducting (as I can see from my 3-years old calculations, indeed, it is semiconducting). So, you included several conduction bands in your calculations that caused NAN (not NaN, pay attention). ecutwfc seems to be high, and ecutrho seems to be extremely large. Usually (for US-type PsP) ecutwfc 30-35 (Ry), rarely 40Ry, and ecutrho = (8 - 12) x ecutwfc. Though, you can perform some tests for yourself to find reliable ecutwfc and ecutrho. CaF2-type TiO2 is quite unstable phase (at least at T=0K) even up to quite high pressure range, if you like to know. 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 Wed, 12/2/09, mohaddeseh abbasnejad wrote: > From: mohaddeseh abbasnejad > Subject: Re: [Pw_forum] Born effective charge > To: "PWSCF Forum" > Date: Wednesday, December 2, 2009, 10:23 PM > Dear Prof. Baroni, > ? > You are completely right. > Here are the input files for Phonon calculation as an > attachment. > Yours, > M. Abbasnejad > ? > > > ? > On Wed, Dec 2, 2009 at 10:18 PM, > Stefano Baroni > wrote: > > > How can we know if you > do not provide any details on your input files? SB > > > > > > > On Dec 2, 2009, at 9:41 AM, mohaddeseh abbasnejad > wrote: > > > > > > Hi, > ? > Trying to calculate the born effective charges of my > case, I get NAN. The structure has been relaxed > carefully.. > What may cause the problem? > Thanks for any comment. > ? > Yours, > M. Abbasnejad > University of Tehran > > -- > - > > Mohaddeseh Abbasnejad, > Room No. 323, Department of Physics, > University of Tehran, North Karegar Ave., > > Tehran, P.O. Box: 14395-547- IRAN > Tel. No..: +98 21 6111 8634 ?& Fax No.: +98 21 8800 > 4781 > Cellphone: +989177317514 > E-Mail: ? ? m.abbasnejad at gmail.com > > Website: ?http://physics.ut.ac.ir > > - > > ___ > > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos..it/mailman/listinfo/pw_forum > > > > > > > > > > --- > Stefano Baroni - > SISSA??&??DEMOCRITOS National > Simulation Center - Trieste > > http://stefano.baroni.me > [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni > (skype) > > > > > La morale est une logique de > l'action comme la logique est une morale de la pens?e - > Jean Piaget > > > Please, if possible, > don't??send me MS Word or > PowerPoint attachments > > Why? See:??http://www.gnu.org/philosophy/no-word-attachments.html > > > > > > > > > > ___ > > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > -- > - > > Mohaddeseh Abbasnejad, > Room No. 323, Department of Physics, > University of Tehran, North Karegar Ave., > > Tehran, P.O. Box: 14395-547- IRAN > Tel. No.: +98 21 6111 8634 ?& Fax No.: +98 21 8800 > 4781 > Cellphone: +989177317514 > E-Mail: ? ? m.abbasnejad at gmail.com > Website: ?http://physics.ut.ac.ir > > > - > > > > -Inline Attachment Follows- > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
[Pw_forum] DFT+U: input for resp_mat.f90
Dear PW forum, I am following the presentations and exercises of Summer School in Santa Barbara for the calculation of parameter U. For the NiO example, all the calculations for the linear response of the system were finished normally. Next step: ./grepalfa_nio_r16 extracts and stores occupations versus the perturbations without any error. The final step, which is using program r.x to compute U fails: ./r.x < resp_mat.in leads to a crash. As the first guess the problem might be with the input file resp_mat.in(copied below). So I am wondering if there is any related document other than "Handson_ldau.pdf" , or link, or help file that explains the keywords used. Thanks in advance, Masoud Aryanpour Department of Geosciences Penn State University === resp_mat.in _mat ntyp = 2 na(1) = 8 na(2) = 8 nalfa = 5 magn = .true. filepos = 'pos_nio_r16' back = 'no' filednda = 'file.nio.r16' n1 = 5 n2 = 5 n3 = 5 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091202/c2ed7af9/attachment.htm
[Pw_forum] NC PP without GIPAW reconstruction part
Dear PWscf/GIPAW users, I am trying to calculate hyperfine coupling on Li nuclei in La4LiMnO8 with GIPAW module (job='hyperfine'). For La I do not have a norm-conserving pseudopotential with GIPAW reconstruction part. This absence of the GIPAW related part in LaUPF file seems to cause GIPAW to abort calculation. I wonder if there is a way to circumvent the problem, i.e. to perform calculation of hyperfine coupling anyway (without calculating the coupling on La, of course). Thank you very much for your help. Gregor Mali Gregor Mali National Institute of Chemistry Ljubljana Slovenia
[Pw_forum] Partial temperatures
Hello, please let me have one more question on cp.x. I noticed that when running a MD run (starting with zero velocities and far-from-equilibrium amorphous structure) using cp.x and nose thermostats, there are VERY different partial temperatures for individual kinds of atoms. This happens even when using an individual thermostat for each atom kind (nhptyp = 1). Please is there a known reason for that? Total temperature as well as nose controlling of energy of electrons are OK. Thanks a lot! Jiri Houska Department of Physics University of West Bohemia
[Pw_forum] Born effective charge
Hi, Trying to calculate the born effective charges of my case, I get NAN. The structure has been relaxed carefully. What may cause the problem? Thanks for any comment. Yours, M. Abbasnejad University of Tehran -- - Mohaddeseh Abbasnejad, Room No. 323, Department of Physics, University of Tehran, North Karegar Ave., Tehran, P.O. Box: 14395-547- IRAN Tel. No.: +98 21 6111 8634 & Fax No.: +98 21 8800 4781 Cellphone: +989177317514 E-Mail: m.abbasnejad at gmail.com Website: http://physics.ut.ac.ir - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091202/f8978602/attachment.htm
