What are the magnetic moment of Mn you got? Are they expected values? -------------------------------------------------- Duy Le PhD Student Department of Physics University of Central Florida.
"Men don't need hand to do things" On Fri, Jan 21, 2011 at 6:54 AM, mohnish pandey <mohnish.iitk at gmail.com> wrote: > Dear Prof. Prasenjit! > ?? ? ? ? ? ? ? ? ? ? ? ? ? ? ? I have tried many initial magnetizations but > final results are more or less same. I am not able to figure out the > problem.... > > On Fri, Jan 21, 2011 at 1:44 PM, Prasenjit Ghosh <prasenjit.jnc at gmail.com> > wrote: >> >> Dear Mohnish, >> >> One thing you may try to do is to change the value of starting >> magnetization and redo the calculation. >> Sometimes in case of magnetic systems (at least those which are >> ferromagnetic), the code gets stuck into some local minima. Starting >> from a different point might help you to reach the correct ground >> state. >> >> Prasenjit >> >> On 21 January 2011 13:00, mohnish pandey <mohnish.iitk at gmail.com> wrote: >> > Dear Lorenzo ! >> > ?? ? ? ? ? ? ? ? ? ? ? ?Can you give me a direction for my question >> > about >> > MnSe. I am really struck in it... >> > >> > On Fri, Jan 21, 2011 at 12:40 PM, Lorenzo Paulatto >> > <lorenzo.paulatto at impmc.upmc.fr> wrote: >> >> >> >> In data 20 gennaio 2011 alle ore 19:37:16, jia chen >> >> <jiachen at princeton.edu> ha scritto: >> >> > I also have a question about vc-relax. How do you know if your cutoff >> >> > is >> >> > large enough to overcome Pulay stress, or you can do something else >> >> > to >> >> > get >> >> > rid of it in you calculations. Thanks. >> >> >> >> The vc-relax algorithm keeps number of plane waves constant (i.e. it >> >> changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress. >> >> >> >> best regards >> >> >> >> >> >> -- >> >> Lorenzo Paulatto >> >> post-doc @ IMPMC/UPMC - Universit? Paris 6 >> >> phone: +33 (0)1 44 27 74 89 >> >> www: ? http://www-int.impmc.upmc.fr/~paulatto/ >> >> >> >> previously (take note of the change!): >> >> phd student @ SISSA ?& ?DEMOCRITOS (Trieste) >> >> phone: +39 040 3787 511 >> >> www: ? http://people.sissa.it/~paulatto/ >> >> _______________________________________________ >> >> 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 >> > ----------------------------------------------------------------- >> > >> > _______________________________________________ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://www.democritos.it/mailman/listinfo/pw_forum >> > >> > >> >> >> >> -- >> PRASENJIT GHOSH, >> Assistant Professor, >> IISER Pune, >> First floor, Central Tower, Sai Trinity Building >> Garware Circle, Sutarwadi, Pashan >> Pune, Maharashtra 411021, India >> >> Phone: +91 (20) 2590 8203 >> Fax: +91 (20) 2589 9790 >> _______________________________________________ >> 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 > ----------------------------------------------------------------- > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
