QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: anibose3 on January 31, 2017, 14:06

Title: Problems regarding interface simulation using non collinear spin orbit(SOGGA)
Post by: anibose3 on January 31, 2017, 14:06

I am not getting the band diagram file while doing the calculation through non collinear spin orbit(SOGGA),is there anyone who can help me to solve this problem.I have enclosed the log file with it.

Title: Re: Problems regarding interface simulation using non collinear spin orbit(SOGGA)
Post by: Petr Khomyakov on January 31, 2017, 17:31

Could you also post the corresponding python script?

Title: Re: Problems regarding interface simulation using non collinear spin orbit(SOGGA)
Post by: anibose3 on February 2, 2017, 07:26

please find the file attached with

Title: Re: Problems regarding interface simulation using non collinear spin orbit(SOGGA)
Post by: Jess Wellendorff on February 2, 2017, 14:51

The script appears to work. Are you sure the location of the output NC file is correct?
BTW, 2 comments:
- You should use a pseudopotential+basis set that is suitable for spin-orbit, i.e. SG15SO.
- GeometryOptimization is usually done without spin-orbit.