[Wien] FM + SOC + spin quantization axis

[pluto at physics.ucdavis.edu]

Dear Robert, Peter,

Thank you for quick and helpful comments. I will not be able to modify the
code anytime soon, but this is ok :-)

I need it for bulk bcc Fe, so everything is very quick.

Can I maybe use some trick? Will it e.g. work if I do one extra scf
iteration with a single k-point, and then do the lapwdm?

Regards,
Lukasz







On 4/1/2014 10:45 AM, Peter Blaha wrote:
> I guess in principle the lapwdm program of standard WIEN2k has all the
information, but it prints only the integrated quantities summed over
the BZ.
> (create a case.indmc file with "d"-for your atom(s) and run
> x lapwdm -up -so
> You can see in case.scfdmup  the total moments as vector.
>
> Since most likely you want the individual components for each k-point
and eigenvalues, one would need to check where they are in the code and
print them.
>
> PS: In case you want the 3D-magnetization density of all components, you
should clearly go for the WIENncm code....
>
>
> On 04/01/2014 10:02 AM, Robert Laskowski wrote:
>> Hi,
>>
>> correct, you may try to use non-collinear port WIENNCM, but it is not
mpi parallel,
>> so it is practical with smaller cases only, and has not been touched
for long time.
>>
>> regards
>>
>> Robert
>>
>> On 01 April 2014 AM 12:15:20 pluto at physics.ucdavis.edu wrote:
>>> Hello Robert,
>>>
>>> Thank you for the quick answer.
>>>
>>> Does it mean, that the standard version of Wien2k cannot do this?
>>>
>>> Regards,
>>> Lukasz
>>>
>>>> Hi,
>>>>
>>>> for that you need to compute whole spin density matrix, from it you can
>>>> extract all components of the spin magnetization.
>>>> However spin collinear code computes only diagonal part of the matrix,
>>>> therefore only z component can be determined.
>>>> To get x  and y you would have to go for non collinear code.
>>>>
>>>> regards
>>>>
>>>> Robert
>>>>
>>>>
>>>>
>>>> On 31 March 2014 AM 5:13:02 pluto at physics.ucdavis.edu wrote:
>>>>> Dear All,
>>>>>
>>>>> When doing only SOC calculation, one defines the spin quantization axis
>>>>> when running  initso.
>>>>>
>>>>> But how about FM + SOC? All is good as long as one plots spin projected
>>>>> on
>>>>> the magnetization easy axis. But how to e.g. define magnetization along
>>>>> 001 and plot spin projected on 100?
>>>>>
>>>>> I hope you can provide me some good hint!
>>>>>
>>>>> Regards,
>>>>> Lukasz
>>>>>
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>>>> --
>>>> ==================================================
>>>> Dr. Robert Laskowski
>>>>
>>>> Senior Scientist, Materials Science & Engineering Department
>>>> Institute of High Performance Computing, A*STAR
>>>> 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632
>>>> Tel(Off): +65. 64191493     Fax: +65. 64632536
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>> --
>> ==================================================
>> Dr. Robert Laskowski
>>
>> Senior Scientist, Materials Science & Engineering Department
>> Institute of High Performance Computing, A*STAR
>> 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632
>> Tel(Off): +65. 64191493     Fax: +65. 64632536
>> =================================================
>>
>> ________________________________
>>
>> This email is confidential and may be privileged. If you are not the
intended recipient, please delete it and notify us immediately. Please
do not copy or use it for any purpose, or disclose its contents to any
other person. Thank you.
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at: 
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-- 
Dr. Lukasz Plucinski