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

VIVEK PANDEY vivek6422763 at gmail.com
Tue Jun 21 17:14:05 CEST 2022


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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