[Wien] FM + SOC + spin quantization axis

[Peter Blaha]

Yes, with some care one could use a single k-point AND a single 
eigenvalue (this is what you want ?)

Do not use TETRA in case.in2 and probably -all e1 e2 could create a 
weight file such that lapwdm takes then only one eigenvalue.....

On 04/01/2014 04:36 PM, pluto at physics.ucdavis.edu wrote:
> 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
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-- 

                                       P.Blaha
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