On Mon, Jun 24, 2013 at 4:48 AM, Peram sreenivasa reddy <peramsreenivas at gmail.com> wrote: > Dear Axel, > > Is it necessary to use three time i.e for each atom or two > times is sufficient for spin up and down.
a) value is set per atom (or pseudopotential) type, not per individual atom b) its purpose is to break the symmetry between the "up" and "down" wavefunctions that you have in LSDA (similar to unrestricted hartree-fock). c) in general, it is most effective, to choose a moderate value and at the location where the magnetism is happening. this will speed up the convergence process. however, this value is only used to construct the initial wavefunction. axel. > > Thanking you.. > > > On Sat, Jun 22, 2013 at 12:32 PM, Axel Kohlmeyer <akohlmey at gmail.com> > wrote: >> >> Suggest you what? >> >> -- >> Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 >> International Centre for Theoretical Physics, Trieste. Italy. >> >> -----Original Message----- >> From: Peram sreenivasa reddy <peramsreenivas at gmail.com> >> Sender: pw_forum-bounces at pwscf.org >> Date: Sat, 22 Jun 2013 11:17:23 >> To: PWSCF Forum<pw_forum at pwscf.org> >> Reply-To: PWSCF Forum <pw_forum at pwscf.org> >> Subject: [Pw_forum] Reg: starting_magnetization >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > > > > -- > P.V.SREENIVASA REDDY > Research Scholar > Department of Physics > Indian Institute of Technology > Hyderabad -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy.
