Can GW for system which appears to be metallic be accurate?
Posted: Wed Jun 29, 2016 12:00 pm
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 ?
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 ?