[Pw_forum] a question about MnSe
Dear Dr. Paolo, I have searched in other literatures also, but did not find anything with PBE functional or in general plane wave DFT. Most of the work is in DFT+U.. On Sun, Jan 23, 2011 at 10:44 PM, Paolo Giannozzi wrote: > > On Jan 23, 2011, at 17:45 , mohnish pandey wrote: > > > I have not found any sound results yet... > > yours, or somebody else's results? > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Regards, MOHNISH, - Mohnish Pandey Y6927262,5th Year dual degree student, Department of Chemical Engineering, IIT KANPUR, UP, INDIA - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110124/eee1f575/attachment.htm
[Pw_forum] a question about MnSe
On Jan 24, 2011, at 6:42 , mohnish pandey wrote: > I have searched in other literatures also, > but did not find anything with PBE functional or in general > plane wave DFT. Most of the work is in DFT+U.. this should tell you something... --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] a question about MnSe
On Mon, Jan 24, 2011 at 2:19 AM, Paolo Giannozzi wrote: > > On Jan 24, 2011, at 6:42 , mohnish pandey wrote: > >> ? ? ? ? ? ? ? ? ? ? ? ? ?I have searched in other literatures also, >> but did not find anything with PBE functional or in general >> plane wave DFT. Most of the work is in DFT+U.. > > this should tell you something... Right. The DFT+U paper will tell you exactly why they used DFT+U but the regular DFT and also what are the expected results of using regular DFT -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
[Pw_forum] why don't I get an integer magnetization in a finite system
Hi, I am making calculations for a nanocrystal, isolated system in a supercell, only gamma point. I have 10 angstrom separation between a nanocrystal border and the border of the closest image. I am a bit surprised to obtain a non integer value of the total magnetization. total energy = -9085.20537799 Ry Harris-Foulkes estimate = -9085.20537567 Ry estimated scf accuracy< 0.1138 Ry total magnetization = 2.79 Bohr mag/cell absolute magnetization= 3.11 Bohr mag/cell There is not SCF convergence yet, but the restart is waiting in a queue. I think that the magnetization should be integer. Should be? In this case, with an even number of electrons, it should be 0, 2, 4, or 2N. The reason for getting a non integer magnetization may be a) supercell not large enough b) smearing. occupations = 'smearing', smearing = 'cold', degauss = 0.02, c) other? And the solution is a) Larger supercell b) fixed occupation, but not if the system is metallic c) tot_magnetization = 2, ! or any even numbe d) other Thanks for the help Best regards Eduardo Menendez Departamento de Fisica Facultad de Ciencias Universidad de Chile Phone: (56)(2)9787439 URL: http://fisica.ciencias.uchile.cl/~emenendez<http://fisica.ciencias.uchile.cl/%7Eemenendez> -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110124/89f595f8/attachment.htm
