QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Dipankar Saha on December 20, 2019, 14:12

Title: SOGGA.PBE
Post by: Dipankar Saha on December 20, 2019, 14:12

Hi,

1) For SOGGA.PBE calculation, I find 'force_ timereversal = False". What does that signify?

2) Besides, the default pseudopotential is set to --> 'SG15-SO [ ] SOGGA.PBE'.  Can't we use 'OMX [ ] GGA.PBE' for SOC calculations?

Thanks and Regards_
Dipankar Saha

Title: Re: SOGGA.PBE
Post by: Dipankar Saha on January 1, 2020, 11:50

Besides, I wanted to know_

Is there any Ref/Tutorial available on 'PlaneWaveCalculator'_QATK2019.12 ?

Title: Re: SOGGA.PBE
Post by: Jess Wellendorff on January 2, 2020, 09:57

1) spin-orbit coupling breaks time-reversal symmetry, so k-point reduction from time-reversal must be switched off.
2) looks like with LCAO uou can also use OMX for SOGGA. Not sure if OMX is available for PlaneWave also.

We have no plane-wave tutorial specifically for Q-2019.12 release. But we do have this one: https://docs.quantumatk.com/tutorials/pw_intro/pw_intro.html

Title: Re: SOGGA.PBE
Post by: Dipankar Saha on January 3, 2020, 09:25

 Okay...  / Thank you Jess !  :)