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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