[Wien] Fixed Moment with SOC

[Peter Blaha]

Of course you can try this. It depends if your fsm-solution is a global 
or at least a local minimum or not. (Plot the energetics of FSM 
calculations with different M. If you get two minima, you probably can 
do it.

On 03/29/2016 08:25 AM, Paresh Chandra Rout wrote:
> My aim is to get a particular magnetic moment and its corresponding
> energy. Which can only be done by fixing the magnetic moment . After
> getting the desired magnetic moment and corresponding energy, my
> question is can I restart  using SOC from the previous fixed moment
> calculation so that the magnetic moment will not change (or will get MM
> around the desired value) and will get the additional SOC effect also ?
>
> On Tue, Mar 29, 2016 at 11:02 AM, Peter Blaha
> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>
>     No, this is not implemented.
>     Spin-orbit mixes spin-up and dn for a single eigenvalue and thus
>     makes it much more difficult.
>
>
>     On 03/25/2016 07:24 AM, Paresh Chandra Rout wrote:
>
>         Dear all,
>         I have a  small query. Can I do a fixed moment calculation with
>         SOC in
>         Wien2k 14.2 version ?
>
>
>
>         Kind Regards
>         Paresh Ch Rout
>         Research Scholar
>         Indian Institute Of Science Education and Research Bhopal
>
>
>
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>                                            P.Blaha
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>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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