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Author Topic: SOGGA.PBE  (Read 4620 times)

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Offline Dipankar Saha

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SOGGA.PBE
« 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
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Offline Dipankar Saha

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Re: SOGGA.PBE
« Reply #1 on: January 1, 2020, 11:50 »
Besides, I wanted to know_

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

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Re: SOGGA.PBE
« Reply #2 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
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Offline Dipankar Saha

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Re: SOGGA.PBE
« Reply #3 on: January 3, 2020, 09:25 »
 Okay...  / Thank you Jess !  :)
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