[Wien] phonon calculation
The demo version is only for Fm-3m space group. In case your system belongs to this space group, I guess you can do it. The case.d45 can be easily generated by PHONON for TiC as is given in the manual for Wien2k and PHONON. _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of mohaddeseh abbasnejad Sent: Tuesday, February 09, 2010 6:33 PM To: wien at zeus.theochem.tuwien.ac.at Subject: [Wien] phonon calculation Dear all, I want to calculate phonons based on forces calculated by WIEN2k. I tried to use phonon software by Parlinski. So I installed DemoPhonon, ver. 3.11 on Windows xp and run it. Unfortunately, the case.d45 file which is required to use in WIEN2k, doesn't generate. Would you please help me what I should do? Thanks in advance. Yours, Mohaddeseh -- - 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://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100210/111e17a3/attachment.htm
[Wien] phonon calculation
I have implemented open source code similar to PHONON or PHON with a wien2k interface. Have a look at the following urls, http://phonopy.sourceforge.net/ http://phonopy.sourceforge.net/run-phonopy.html -- Atsushi Togo E-mail: atz.togo at gmail.com
[Wien] phonon calculation
Dear Ghosh, My system also belongs to this space group, but whatever I try, It is not possible for me. I have done the examples of PHONON. But it doesn't work for my case. Have you used it without any problem? Yours, Mohaddeseh 2010/2/10 Ghosh SUDDHASATTWA ssghosh at igcar.gov.in The demo version is only for Fm-3m space group. In case your system belongs to this space group, I guess you can do it. The case.d45 can be easily generated by PHONON for TiC as is given in the manual for Wien2k and PHONON. -- *From:* wien-bounces at zeus.theochem.tuwien.ac.at [mailto: wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *mohaddeseh abbasnejad *Sent:* Tuesday, February 09, 2010 6:33 PM *To:* wien at zeus.theochem.tuwien.ac.at *Subject:* [Wien] phonon calculation Dear all, I want to calculate phonons based on forces calculated by WIEN2k. I tried to use phonon software by Parlinski. So I installed DemoPhonon, ver. 3.11 on Windows xp and run it. Unfortunately, the case.d45 file which is required to use in WIEN2k, doesn't generate. Would you please help me what I should do? Thanks in advance. Yours, Mohaddeseh -- - 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 - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - 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://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100210/5fe8d6ec/attachment.htm
[Wien] phonon calculation
Thanks for the urls. This was the package I remembered. I've added the links to our unsupported software list at www.wien2k.at PS: I would be very interested in comments of users who have tested these packages, comparing the features,advantages,... (in particular the free ones) Atz Togo schrieb: I have implemented open source code similar to PHONON or PHON with a wien2k interface. Have a look at the following urls, http://phonopy.sourceforge.net/ http://phonopy.sourceforge.net/run-phonopy.html -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] nonzero energy for zero-electron system
Dear Robert, Yes, I did add the background charge. If I understood the User guide correctly, it should be -1 for this case. However, I also tried to set it to +1, and 0, and nothing have changed. The only thing which changes is nuclear and electronic charge (:NEC03). The problem is unlikely to be in mixer, because the density integrals are calculated by LAPW0. the density is almost zero, there is nothing to mix... On 9 February 2010 16:58, Robert Laskowski rolask at theochem.tuwien.ac.at wrote: Hi, did you add background charge in mixer, if not this is maybe related to the difference in nuclear and electronic charges, I think mixer tries to keep the cell neutral. regards On Tuesday 09 February 2010 16:12:18 Yurko Natanzon wrote: Dear prof. Blaha, That you for your reply. Yes, the problem lies in the density integrals (:DEN), all the other terms are zero. I've looked at the clm* files and found out that the valence and core charge density are zero, but the total density in clmsum is not zero inside the MT sphere (and is zero in the interstitial). However, it is quite small, the C_lm coefficients are about 10^-25, and it is quite a surprize that the total energy is so high. I've played with changing the number of k points, RKmax, changed basis from LAPW to APW. Also, I've tried LDA and GGA functionals, but the result is the same: :DEN = -0.21117633 The only non-zero potential in Kohn-Sham equations will be the external potential -1/R, but still this doesn;t explain why the density ingerals are non-zero. Could you explain in more detail, how these density integrals are calculated and why they are non-zero while the density is near zero? with kind regards, Yurko On 8 February 2010 20:10, Peter Blaha pblaha at theochem.tuwien.ac.at wrote: Please check your scf-file. E-tot comes from 3 contributions: :DEN ? ?the density-potential-Exc integrals. When rho=0, this should be zero. :SUM ? ?the sum of occupied eigenvalues (should be zero in your case) :1s ? ? the core eigenvalues, which again should be zero. I'd expect problems in :DEN, maybe because the density is not yet zero, but the scf cycle stopped Yurko Natanzon schrieb: Dear Wien2k users and developers,I'm trying to calculate the total energy of the hydrogen atom with anelectron removed (actually, a proton). the atom is located in thecentre of 13*13*13 Bohr cubic cell, the number of electrons incase.in2 as well as the occupation numbers in case.inst was set tozero. As it was expected, the calculated electron density is zero, but thetotal energy is not and equals to -0.2111 Ry. So the question is, whyit does not equal to zero and what is the meaning of this number? with kind regards,Yurko -- Yurko (aka Yuriy, Iurii, Jurij etc) NatanzonPhD studentDepartment for Structural Research (NZ31)Henryk Niewodnicza?ski Institute of Nuclear PhysicsPolish Academy of Sciencesul. Radzikowskiego 152,31-342 Krakow, PolandE-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com___Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna tel. +43 1 58801 15675 Fax ?+43 1 58801 15698 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD student Department for Structural Research (NZ31) Henryk Niewodnicza?ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krakow, Poland E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] WIEN2k workshop / ICAMM 2010 conference
Dear Colleagues, The registration to the WIEN2k workshop and to the ICAMM 2010 conference is now open. Please point your web browsers to http://www.cnrs-imn.fr/ICAMM_2010 to access the online registration form. *_Scope of the WIEN2k Workshop (July 5-7, 2010):_* This 17th WIEN2k workshop deals with density functional (DFT) calculations using the (full-potential) Augmented Plane Wave plus Local Orbitals (APW+lo) method as embodied in the WIEN2k code. WIEN2k is one of the most popular electronic structure codes used to perform calculations with the Full Potential LAPW method. The workshop is a unique opportunity to learn the use, power and limitations of the package with the tutoring of the authors and developers of the code. The activities will be aimed at graduate students and researchers from industry and academia. The only pre-requisite is to have a basic knowledge of solid state physics, and chemistry. *The workshop covers three aspects:* - Introduction to DFT, APW+lo, and WIEN2k - Applications using WIEN2k code (and related methods) - Lectures on and exercises with WIEN2k _*Scope of the ICAMM Conference (July 8-10, 2010): *_This conference will be the first of a bi-annual series aimed to gather scientists working in the field of theoretical chemistry and physics, and who are interested in: - Using various calculation methods in order to understand the properties (optical, electronic, magnetic, ferroelectric, piezoelectric, multiferroic, catalytic, photovoltaics) of advanced materials having various applications in the field of energy storage and conversion, memories, optoelectronics...; - Codes developments (WIEN2k, VASP, FHI-AIMS, CASTEP, ABINIT, SIESTA, Quantum ESPRESSO, OCTOPUS ...) and new implementations in semi-empirical and/or first-principles approaches; - Simulating electronic, optical and vibrational spectroscopies (XAS, EELS, XPS, IR/Raman, NMR ...). Florent Boucher and Xavier Rocquefelte Institut des Mat?riaux Jean Rouxel (CNRS UMR 6502) Universit? de Nantes (France) -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100210/c06b5278/attachment-0001.htm
[Wien] nonzero energy for zero-electron system
Further tests have shown, that changing the mixing method (e.g. MSEC to PRATT) as well as changing the mixing parameter results in slight changes in total energy, but it is still about -0.2 Ry. lstart doesn't really generate zero density, so I did it by hand setting all values of Clm coefficients in *clm* files to zero. That was my starting density which equals to the real one. then i did an infinite loop by running runsp_lapw -ec 0.0 -i 1000 The result was that the final density remained zero, but the total energy remained -0.2 Ry. I understand, that this is a kind of implementation artefact which can't be avoided. My real question is whether this can somehow influence on the results of the following calculations: 1. the systems where the hydrogen has +1 charge (e.g. hydrogen fluoride, HF) 2. the systems where the hydrogen is H-, but one electron is removed and it becomes a proton (btw, is it possible to add or remove an electron from the particular atom?) -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD student Department for Structural Research (NZ31) Henryk Niewodnicza?ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krakow, Poland E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
[Wien] nonzero energy for zero-electron system
You have to remember that you are doing a charged cell calculation, so you are in fact calculating the energy of a +1 charge in a smeared out compensating -ve charge. In addition, with a LAPW calculation there are some not so obvious additional corrections; if I remember correctly you have to look at some of the papers by Art Freeman about how the energy is calculated to work out what they are. Sorry, I did look into this some years ago but have completely forgotten what the corrections are so cannot help, but someone else might know specific references. N.B., the comment made earlier about the mixing is that you have to ensure that you have the correct value for the 2nd parameter in the first line of case.inm as otherwise the charge is going to be renormalized to 1. On Wed, Feb 10, 2010 at 12:39 PM, Yurko Natanzon yurko.natanzon at gmail.com wrote: Further tests have shown, that changing the mixing method (e.g. MSEC to PRATT) as well as changing the mixing parameter results in slight changes in total energy, but it is still about -0.2 Ry. lstart doesn't really generate zero density, so I did it by hand setting all values of Clm coefficients in *clm* files to zero. That was my starting density which equals to the real one. then i did an infinite loop by running runsp_lapw -ec 0.0 -i 1000 The result was that the final density remained zero, but the total energy remained -0.2 Ry. I understand, that this is a kind of implementation artefact which can't be avoided. My real question is whether this can somehow influence on the results of the following calculations: 1. the systems where the hydrogen has +1 charge (e.g. hydrogen fluoride, HF) 2. the systems where the hydrogen is H-, but one electron is removed and it becomes a proton (btw, is it possible to add or remove an electron from the particular atom?) -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD student Department for Structural Research (NZ31) Henryk Niewodnicza?ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krakow, Poland E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter.
