[Wien] external magnetic field using orb with spin-orbit interaction

[Mikhail Nestoklon]

Thank you for the comments.
This is option 4 of orb package "Interaction with the external magnetic field" mentioned in page 127 of UG around (7.2). So, U=0.
 
After your mail I realized that both "case.energysodn" AND "case.energysoup" contain the information I was looking for (splitting of the two- or four-times degenerate states in Gamma-point by the magnetic field) and now do not understand why I thought they should be different. Indeed, no more up and down spins after spin-orbit. Maybe, I was confused by the fact that there are two files in the output.
 
Thank you for clarifying this. 
 
I will try to do the full cycle without runsp_c_lapw at all, maybe there is a difference. 
 
Sincerely yours,
Mikhail Nestoklon
 
 
 
 
 
 
  
>Вторник, 29 сентября 2020, 13:05 +03:00 от Peter Blaha <pblaha at theochem.tuwien.ac.at>:
> 
>You miss the physics of spin-orbit interaction.
>
>Spin-orbit MIXES spin-up and dn (spin is no longer a good quantumnumber).
>
>This means that each eigenvalue will contain contributions of spin-up
>AND spin-dn. In many cases one spin will dominate, but they can also be
>completely mixed.
>
>Of course, one can still project spin-up and dn out and this is done in
>WIEN2k.
>The amount of spin-up and dn for each eigenvalue can be found in the
>case.norm* files.
>
>Regards
>
>PS: I don't understand your procedure. When you do runsp_c_lapw, you
>FORCE spin-up and dn to be the same. Once you have a non-spinpolarized
>density, it is very hard to get back to a magnetic state (except when
>the runsp_c scf cycle is not done to full convergence).
>
>So how could you find some splitting of spin-up and dn states ???
>
>And what U did you use (for which elements/states ??)
>
>On 9/29/20 11:47 AM, Mikhail Nestoklon wrote:
>> Dear wien2k community,
>> I am trying to estimate the g-factors in bulk semiconducting material.
>> From the mail list and user guide I learned that orb may be used for
>> this purpose (as discussed in beginning of this thread [1] and in
>> section 7.4 of UG).
>> Using the GaAs as a reference semiconductor I do the following steps
>> (case.inorb and case.indmc files are more or less the same as in [1]):
>> $ init_lapw -b -vxc 13 -sp
>> $ runsp_c_lapw
>> $ init_so_lapw
>> $ runsp_lapw -so -orb
>> In the end of this procedure I indeed see some splitting of spinup and
>> spindown states in conduction band which corresponds to g-factor about 2
>> in the files case.energydn and case.energyup. But, as far as I
>> understand, these results are before lapwso (i.e., without spinorbit
>> interaction). In particular, for the valence band these numbers are
>> completely useless. My expectation was that files "case.energysodn"
>> and "case.energysoup" should have the energies of spinup and spindown
>> states with spinorbit. However, these files are equivalent (only some
>> mysterious numbers in first two lines are slightly different).
>> Am I doing something wrong or some additional steps needed to extract
>> energies with spin-orbit interaction?
>> Thank you in advance.
>> [1]  https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13399.html
>> Sincerely yours,
>> Mikhail Nestoklon
>>
>> _______________________________________________
>> Wien mailing list
>>  Wien at 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:  blaha at theochem.tuwien.ac.at WIEN2k:  http://www.wien2k.at
>WWW:  http://www.imc.tuwien.ac.at/TC_Blaha
>--------------------------------------------------------------------------
>_______________________________________________
>Wien mailing list
>Wien at 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
 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200929/10500c05/attachment.htm>