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How may I carry out GW+SOC a band structure calculation using VASP? Could anyone familiar describe it step-by-step? I could not find any info regarding this on the VASP wiki.

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  • $\begingroup$ +1 welcome to our new community, and thank you for contributing your question here! We hope to see much more of you in the future!!! $\endgroup$ Jun 13 at 3:42
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Here I show the typical calculation flow of GW in VASP:

  1. a DFT ground-state calculation.

  2. obtain DFT virtual orbitals

  3. GW calculation including LWANNIER90 TAG

  4. Compute Wannier functions and Obtain bandstructure by Wannier interpolation.

PS1: use POTCAR like [XXX_GW].

PS2: If you want to include spin-orbit coupling, just add the following tags:

LSORBIT=.TRUE.  
SAXIS= 0 0 1  
ISYM=0
             

See here for more information.

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    $\begingroup$ +1. Is there anything you can say about SOC though? Also I made some minor edits which you may want to look at. $\endgroup$ Jun 13 at 4:57
  • $\begingroup$ @NikeDattani I have fixed that :). $\endgroup$
    – Jack
    Jun 13 at 7:19
  • $\begingroup$ Thanks @Jack for the nice answer. I just have one question. I'm not very familiar with the WANNIER90. what are some advantages of this code for this type of calculation and can't you have GW+SOC band structure calculation without using it? $\endgroup$
    – Chris
    Jun 13 at 11:16
  • $\begingroup$ @Chris It is recommended by VASP developers, you need to familiarize that. $\endgroup$
    – Jack
    Jun 13 at 13:36
  • $\begingroup$ @Chris you might want to ask about advantages of Wannier90 in a separate post. $\endgroup$ Jun 13 at 14:12

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