subject:"\[Wien\] Fixed Moment with SOC"

Re: [Wien] Fixed Moment with SOC

2016-03-29 Thread 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 
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
>> >
>> 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
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> 
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>>
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>> --
>>
>>P.Blaha
>>
>> --
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>> Email: bl...@theochem.tuwien.ac.at
>> WIEN2k: http://www.wien2k.at
>> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
>>
>> --
>>
>> ___
>> Wien mailing list
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>> SEARCH the MAILING-LIST at:
>>
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>>
>>
>> ___
>> Wien mailing list
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>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
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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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --
> ___
> Wien mailing list
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] Fixed Moment with SOC

2016-03-29 Thread 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
> 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
Email: bl...@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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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
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Re: [Wien] Fixed Moment with SOC

2016-03-29 Thread Paresh Chandra Rout

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 
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
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
>
>   P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] Fixed Moment with SOC

2016-03-28 Thread Peter Blaha


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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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html



--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
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[Wien] Fixed Moment with SOC

2016-03-25 Thread Paresh Chandra Rout

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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Re: [Wien] Fixed Moment with SOC

Re: [Wien] Fixed Moment with SOC

Re: [Wien] Fixed Moment with SOC

Re: [Wien] Fixed Moment with SOC

[Wien] Fixed Moment with SOC

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