[Pw_forum] Reg: starting_magnetization

[Axel Kohlmeyer]

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
>>
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>
>
>
> --
> 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.