[Wien] Need help in knowing the way for controlling the strength of SOC in calculations.

[Peter Blaha]

No, there is no way to reduce the SO effect by an input parameter.

Of course you can modify SRC_lapwso and recompile.
The speed of light is defined in modules.F, where it is set as a parameter.

modules.F:  REAL*8,PARAMETER  :: CLIGHT=137.0359895D0

You can change it there and recompile.
Obviously, it is also a trivial change to remove the PARAMETER property 
from CLIGHT and with an additional input parameter you can change the 
effective CLIGHT.

PS: For compounds with different elements you can do further analysis by 
switching off SO interaction selectively for one/some atoms.

Am 21.06.2022 um 17:14 schrieb VIVEK PANDEY:
> Sir,
>        I am Vivek Pandey, a Ph.D. student. I am running wien version 
> WIEN2k_21.1 on a HPC cluster with operating system CentOS Linux 7 
> (Core). The Fortran compiler being used is GNU Fortran (GCC) 4.8.5 
> 20150623 (Red Hat 4.8.5-44).
>        I want to study the effect of the strength of spin-orbit coupling 
> (SOC) on the band-touching points (nodes) in semimetals. For this, I 
> need to control the strength of SOC being used in the calculations of 
> the ground state of any material. As per my knowledge, there is no 
> standard procedure provided in the WIEN2k package to carry out this 
> task. Furthermore, one way, which I can suggest, to carry out this task 
> is to control the magnitude of speed of light (c) being used in the 
> calculations. But I don't know the file to which I need to do this 
> modification.
>         Thus, I am requesting you through this mail to let me know if 
> there is any standard procedure already provided in the WIEN2k package. 
> If not, then kindly guide me how to carry this out either by the above 
> mentioned procedure or through any other way.
> 
> Looking for your kind response.
> 
> Yours sincerely
> Vivek Pandey
> Integrated Ph.D. (Physics)
> Indian Institute Of Technology, Mandi
> Himachal Pradesh, India.
> Pin Code: 175005
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
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