[Wien] FM + SOC + spin quantization axis

Thu Apr 3 16:40:59 CEST 2014

Dear Peter,

Sure I want a single eigenvalugeneral k-point!

Thank you for your hint, I will test it within the next few days. In
general I have a feeling it might be that such effects will become
relevant soon, especially if one thinks of TIs+ferromagnets and similar
systems. So maybe one of the experts could modify lapwdm to print what's
needed into some output file :-) I would love to do it myself, but it's
really beyond my expertise.

Regards,
Lukasz

> 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
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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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>
> --
>
>                                        P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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