Dear VASP users and develoopers,
I finished GW calculations for a slab-system (using VASP) which appears to have band gap at every k point but the LUMO is lower than HOMO when considered overall. At the end of the log file I get:
CHECK_OCCUPATIONS: ERROR, system is not insulating.
I do not know the theory of GW calculations in and out but I want to understand that if the system is metallic, is there any use in doing GW simulations ? Are the results that I have now completely crap because the system is not insulating ? Can I get atleast the correct band structure ?
Can GW for system which appears to be metallic be accurate?
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- Jr. Member
- Posts: 81
- Joined: Wed Sep 28, 2011 4:15 pm
- License Nr.: 5-1441
- Location: Germany
Re: Can GW for system which appears to be metallic be accura
Actually, I have managed to converge it without errors using the recommendation from the website. I used IMIX =0 with TIME = 0.1 (instead of the default 0.4) and now the system is still metallic but doesn't give any occupation errors.