[Wien] Reg: SO caluclations
riemann.derakhshan at gmail.com
Thu Mar 20 07:31:12 CET 2014
I hope You are well
I also need -So calculation, since I am absloute biginer with Wien2k
I have a question about initializing for Spin-Orbit calculation, I want to
how You adjust the parameters. You do favour if You give me any detailed
about it. I would be Thankful if You give me screen shots from Your
initializing for -So calculation.
On Wed, Mar 19, 2014 at 2:25 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).
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