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LSDA-PBE and SOC calculations
Date: 2022/12/09 05:02
Name: maedeh   <mashhadbani.m@gmail.com>

hi everyone
i want to run SCF calculation with SOC effect can i use gga-pbe method with NC or i have to use lsda-pbe?
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Re: LSDA-PBE and SOC calculations ( No.1 )
Date: 2022/12/09 12:07
Name: T. Ozaki

Hi,

The GGA-PBE functional is compatible with the SOC and the plus U method.

Regards,

TO
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Re: LSDA-PBE and SOC calculations ( No.2 )
Date: 2022/12/09 16:51
Name: maedeh  <mashhadbani.m@gmail.com>

thank you
i have another question can i use van der waals correction in openmx package?
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Re: LSDA-PBE and SOC calculations ( No.3 )
Date: 2022/12/09 17:51
Name: T. Ozaki

Hi,

Yes, you can. Please take a look at
https://www.openmx-square.org/openmx_man3.9/node164.html

Regards,

TO
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