[Pw_forum] ACBN0 pseudopotentil - regarding
chaitanya varma
chvar81 at yahoo.co.in
Thu Feb 4 06:43:58 CET 2016
Respected Sir,I have seen in one paper Phys Rev X 5, 011006 (2015) that when ACBN0 pp is used for calculating band gap of ZnO with Hubbard U values UZn = 12.8eV and UO = 6.7eV, they got almost good value for band gap (2.91eV).I would like to know how to get ACBN0 pp for Mn, W and O for calculating electronic structure of MnWO4.
Thank you
regards Chaitanya Varma M Assistant ProfessorDept of PhysicsGITGITAM UniversityVisakhapatnam, India
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