[Wien] Reg: SO caluclations

Shwetha Gummula shwetha.gummula at gmail.com
Wed Mar 19 13:27:38 CET 2014


Dear Prof. Peter Blaha, and wien2k users,
      Thank you Prof. Stefaan sir, it is so helpful for me.
              Thanking you


On Wed, Mar 19, 2014 at 4:25 PM, Stefaan Cottenier <
Stefaan.Cottenier at ugent.be> wrote:

>
>  I am doing So calculations for spin polarized system, While initializing
>> so calculations (initso_lapw) it will ask for the kpoints, i gave 500
>> kpoints and proceeded for the calculations. The calculations are
>> completed without any error, if i want to increase the k points to 1000
>> do i have to use x kgen and continue from the existing calculations (by
>> -NI) or i have to initialize once again.
>>
>
> first save_lapw, then continue. Do not re-initialize.
>
>
>  I tried with x kgen but i
>> observed by using x kgen and by the initso_lapw it is giving two
>> different IBZ values in case.klist file. Is both the procedures are same?
>>
>
> For generating a new k-mesh that is to be used with spin-orbit coupling,
> you need
>
> x kgen -so
>
>
>  And also where i can get the orbital magnetic moment?
>>
>
> Postprocessing with lapwdm (see the usersguide).
>
> Stefaan
>
> _______________________________________________
> 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 at zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140319/59ea26bf/attachment.htm>


More information about the Wien mailing list