Dear Bipul, Please also read the section "atomic species" in the documentation. You can have several different types that all use the same pp. On 17.May.2010, at 11:11, Bipul Rakshit wrote:
> Dear Baris, > thanks for your kind reply. I go through the "starting_magnetization" and the > related documents. But with the help of that flag, we can specify the > magnetic moment to particular type. But if u see the atomic co-ordinate i > gave there i require the Mn1 spin up & down, and Mn2 spin up & down. > > So that's i didnt understand how do i specify the spins for particular atoms > not with particular type. > > On Mon, May 17, 2010 at 1:21 PM, O. Baris Malcioglu <baris.malcioglu at > gmail.com> wrote: > Dear Bipul Rakshit, > > Please take a glance at "starting_magnetization" under the system > namelist. You can find the relevant information in the supplied > documentation directory. > > Best, > Baris > > > 2010/5/17 Bipul Rakshit <bipulrr at gmail.com>: > > Dear Users, > > I am doing a system in which i have 8 Mn. > > Following is the atomic positions in fractional co-ordinate. > > > > Mn1 0.12500000000 0.25000000000 0.27940000000 + > > Mn1 0.37500000000 0.75000000000 0.72060000000 + > > Mn2 0.12500000000 0.25000000000 0.74860000000 - > > Mn2 0.37500000000 0.75000000000 0.25140000000 - > > Mn1 0.62500000000 0.25000000000 0.27940000000 - > > Mn1 0.87500000000 0.75000000000 0.72060000000 - > > Mn2 0.62500000000 0.25000000000 0.74860000000 + > > Mn2 0.87500000000 0.75000000000 0.25140000000 + > > > > > > Now i want to specify the spin as shown by the last column, (with + & - > > signs). > > So can you please tell me what flags i have to use to specify the magnetic > > spin for particular atom. > > -- > > Bipul Rakshit > > Research Fellow, > > S N Bose Centre for Basic Sciences, > > Salt Lake, > > Kolkata 700 098 > > India > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > -- > Dr. Bipul Rakshit > Research Associate, > S N Bose Centre for Basic Sciences, > Salt Lake, > Kolkata 700 098 > India > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100517/3a44cec4/attachment-0001.htm
