[Wien] Fixed Moment with SOC

[Paresh Chandra Rout]

Thank you very much for the reply. I will go through your suggestions .

On Tue, Mar 29, 2016 at 12:07 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> 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
>>
>> --------------------------------------------------------------------------
>>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>     Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
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> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> 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
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