[Wien] Intel Composer xe sp1.8.273
Hi Marcin, I tried l_fcompxe_2011.8.273.tgz on my Open SUSE 12.1 (Intel Core 2 Duo processor) with WIEN2k 11.1, it compiles and works fine without any problems. Update 6 on this system produced crashes on the same calculation. Best regards, Maxim Rakitin SUSU, Chelyabinsk, Russia email: rms85 at physics.susu.ac.ru web: http://www.susu.ac.ru 25.01.2012 18:41, Marcin Kowalik ?: > Dear Wien2k users, > > Could You tell if is the Intel Composer 2011 XE sp1.8.273 defective like > version 1.6 (update > 6)? > > I have a problem with lapw1 crash in very first second of calculations with > message: ?error: command .../wien2k/lapw1 lapw1.def failed?. I have tried > several different settings of compiler options, but with no success. > > The search engine for this group is not very effective and I have not been > able to find answer to my question. >
[Wien] ICAMM-2012 conference
Dear Colleagues, The registration to the second edition of ICAMM conference (International Conference on Advanced Materials Modelling) is now opened. For more details go to : http://www.cnrs-imn.fr/ICAMM_2012/Registration.html Confirmed invited speakers: ? Stefano Baroni, Scuola Internazionale Superiore di Studi Avanzati (SISSA), Trieste, Italy ? Xavier Blase, Institut N?el, University Joseph Fourier, Grenoble, France ? Georg Kresse, University of Vienna, Vienna, Austria ? Robert Laskowski, University of Vienna, Vienna, Austria ? Angelos Michaelides, London Centre for Nanotechnology, London, United Kingdom ? Angel Rubio, European Theoretical Spectroscopy Facility (ETSF), San Sebastian, Spain ? Irene Suarez-Martinez, Nanochemistry Research Institute, Curtin University, Australia ? Timo Thonhauser, Wake Forest University, Winston-Salem, USA ? Atsushi Togo, Kyoto University, Japan ? David Vanderbilt, The State University of New Jersey, USA Important dates: ? February 29, 2012: short abstract submission deadline ? March 15, 2012: notification to the authors of the acceptance and mode of presentation of their communications ? May 15, 2012: extended abstract deadline. We hope to see you in Nantes in June ! Xavier Rocquefelte and Florent Boucher on behalf of the ICAMM organizing committee -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] Intel Composer xe sp1.8.273
Dear Wien2k users, Could You tell if is the Intel Composer 2011 XE sp1.8.273 defective like version 1.6 (update 6)? I have a problem with lapw1 crash in very first second of calculations with message: ?error: command .../wien2k/lapw1 lapw1.def failed?. I have tried several different settings of compiler options, but with no success. The search engine for this group is not very effective and I have not been able to find answer to my question. -- Marcin Kowalik
[Wien] Sum of Eigenvalues
It should represent an integral over the BZ (of course represented as finite sum on a grid of k-points as specified in case.klist) of the occupied band states (up to EF), i.e. without core (but including "semicore"). Therefore it also may depend not only on the k-mesh, but also on the "Fermi"-method. It is in Ry and with respect to the "average coulomb potential in the interstitial", which defines our energy-zero, but which otherwise does NOT have any physical meaning. Thus this quantity is usually of no particular interest (other than being part of E-tot), but may be used eg. when using the "force-theorem" in non-scf SO calculations using different magnetization directions. Maybe you can also get some meaningfull comparison of these "band-energies", when you can bring them to some common E-zero in two calculations, e.g. referring to some common core-energy, Am 25.01.2012 11:16, schrieb Jyoti: > Dear Prof. Blaha and dear WIEN users, > > I have a few questions regarding the ?Sum of Eigenvalues? parameter given the > scf output of the WIEN2K program. I will be highly obliged to get the reply > to these questions. > 1. This ?sum of eigenvalues? implies sum over what part of bandstructure; the > one given in klist or over some other part of bandstructure also or over the > entire bandstructure > (and if so which is that?). > 2. What is the zero point with respect to which this sum is defined? > 3. Presumably it also is in Rydbergs. > I thank you a lot for your attention and time to go through this mail and for > kindly providing me the reply. > > Thanking You, > Yours Sincerely, > Jyoti > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] Magnetic moment for AFM configuration
I never tried to calculate something like this but my first guess of what goes wrong would be along the lines of Laurence Marks ideas. Are you sure that the symmetry of your supercell is compatible with an overall AF solution? For example something like ++ -- ++ -- vacuum spacer chmiesorption layer ++ -- ++ -- . . . could easily be the result of a supercell construction - and it would NOT be compatible with an overall AFM solution. Best regards, Martin Pieper On Tue, 24 Jan 2012 21:00:58 -0600, Jianguang Wang wrote: > Yes, for the AFM slab, we set the same number of up-spin and down-spin. > Then we study the chemisorption > properties of adsorbates adsorption on this slab. Why the total net spin > magnetic was not zero in the SCF file? > I am sure my calculation does not have any problem. > Thank. > > 2012/1/24 Laurence Marks > >> And, have you created a non-centro symmertic surface slab such that you >> have exactly the same number of spin up as spin dn atoms, or a >> centrosymmetric one which in general does not. >> >> --- >> Professor Laurence Marks >> Department of Materials Science and Engineering >> Northwestern University >> www.numis.northwestern.edu 1-847-491-3996 >> "Research is to see what everybody else has seen, and to think what >> nobody >> else has thought" >> Albert Szent-Gyorgi >> On Jan 24, 2012 8:48 PM, "Laurence Marks" >> wrote: >> >>> Is the chemisorption antiferromagnetic? >>> >>> --- >>> Professor Laurence Marks >>> Department of Materials Science and Engineering >>> Northwestern University >>> www.numis.northwestern.edu 1-847-491-3996 >>> "Research is to see what everybody else has seen, and to think what >>> nobody else has thought" >>> Albert Szent-Gyorgi >>> On Jan 24, 2012 8:42 PM, "Jianguang Wang" wrote: >>> Because the substrate was set as an anti-ferromagnetic (AFM) configuration, the total spin magnetic moment should be zero. Thanks. On Tue, Jan 24, 2012 at 5:02 PM, Laurence Marks < L-marks at northwestern.edu> wrote: > Why should it be zero at a surface with chemisorption? Nothing I know > of says that it has to be. > > 2012/1/24 Jianguang Wang : > > > > Dear Wien users, > > > > I am studying the chemisorption on an anti-ferromagnetic > > surface (up-spin and down-spin ) using WIEN2K and a temperature > > smearing . But the total magnetic moment is substantial (non-zero). > Why is > > that? > > A perfect AFM material should give a zero total moment. > > > > > > Thanks for the info! > > > > > > > > WJG > > > > > > > > ___ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu 1-847-491-3996 > "Research is to see what everybody else has seen, and to think what > nobody else has thought" > Albert Szent-Gyorgi > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> -- Dr. Martin Pieper Karl-Franzens University Experimentalphysik Universit?tsplatz 5 A-8010 Graz Austria Tel. +43-1-58801-13132 +43-316-380-8564
[Wien] Sum of Eigenvalues
Dear Prof. Blaha and dear WIEN users, I have a few questions regarding the ?Sum of Eigenvalues? parameter given the scf output of the WIEN2K program. I will be highly obliged to get the reply to these questions. 1. This ?sum of eigenvalues? implies sum over what part of bandstructure; the one given in klist or over some other part of bandstructure also or over the entire bandstructure (and if so which is that?). 2. What is the zero point with respect to which this sum is defined? 3. Presumably it also is in Rydbergs. I thank you a lot for your attention and time to go through this mail and for kindly providing me the reply. Thanking You, Yours Sincerely, Jyoti -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120125/6e5c13b0/attachment.htm>
[Wien] mpich2
Dear All, Using WIen2k with mpich (or mvapich/openmpi) is not hard once one has fought through Intel's compilation options. I am wondering if anyone has any experience with mpich2 -- the daemon version. It would be useful to share this. Some specific questions: a) Is it best to start the daemons as root and leave them sitting, or on a user basis? b) Are they started by a pbs job, by a user script or what? Which is better? c) Has anyone benchmarked mpich2 versus mpich (or other variants)? -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
[Wien] Curie temperature
Dear Wien2k users, Can we calculate the Curie temperature using Wien2k? If so how? Please this may be explained. For Cr, I can not find case.inst in the wien2k manual and I request that this may be sent so that I can compare with the one I got.Few more examples may also kindly be sent. Thank you. Dr.I.B.Shameem Banu?Professor, Dept of PhysicsB.S.A. Crescent engg collegeIndia. -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120125/207dec4f/attachment.htm>
[Wien] (no subject)
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[Wien] Curie temperature
To my knowledge the evaluation of the Curie temperature could not be a direct output of a DFT calculation. In literature, you could find equation allowing to estimate Tc based on a preliminary estimation of the exchange parameters J(ij). These exchange parameters must be calculated based on a mapping analysis, which consists to consider different magnetic orderings (ground state and excited magnetic states). In conclusion to estimate Tc you need to do more than one calculation and you have to define your own strategy to estimate the J parameters. Thus it appears critical to have an output in a DFT code providing Tc, to my point of view. Best Regards Xavier Xavier Rocquefelte Institut des Mat?riaux Jean Rouxel CNRS-Universit? de Nantes, France http://www.cnrs-imn.fr/ICAMM_2012/index.html On 01/25/2012 03:29 AM, shameem banu wrote: > Dear Wien2k users, > > Can we calculate the Curie temperature using Wien2k? If so how? Please > this may be explained. > > For Cr, I can not find case.inst in the wien2k manual and I request > that this may be sent so that I can compare with the one I got.Few > more examples may also kindly be sent. > > Thank you. > > Dr.I.B.Shameem Banu > Professor, Dept of Physics > B.S.A. Crescent engg college > India. > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120125/c32385e8/attachment.htm>
