[Pw_forum] How to specify spin for individual atoms

[Huiqun Zhou]

Hi,

Something look like below
.......
 starting_magnetization(1) = 0.5
 starting_magnetization(2) = -0.5
......

ATOM_SPECIES
Mn1    mass_of_mn  Mn.gga.upf
Mn2    mass_of_mn  Mn.gga.upf

........


Huiqun Zhou
@Earth Sciences, Nanjing University, China

  ----- Original Message ----- 
  From: Bipul Rakshit 
  To: PWSCF Forum 
  Sent: Monday, May 17, 2010 4:11 PM
  Subject: Re: [Pw_forum] How to specify spin for individual atoms


  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
    >

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    >
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  -- 
  Dr. Bipul Rakshit
  Research Associate,
  S N Bose Centre for Basic Sciences,
  Salt Lake,
  Kolkata 700 098
  India



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