Dear Wien2k users,
We have successfully completed the simulation of
SnS2 with GGA. However, the simulation show zero bandgap. Hence, we have
applied U=9 eV ( Ref:Phys. Chem. Chem. Phys., 2016, 18, 318) to d orbital of Sn.. The simulation then get stuck with ghostband error. I am sending the struct file, scf2 file & output2 file herewith this mail. Looking forward to your reply. Thanks in advance. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
SnS2_dos_GGAU.scfcdn
Description: Binary data
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