---------- Forwarded message --------- From: shamik chakrabarti <shamik15041...@gmail.com> Date: Sat, 25 Jan 2020 at 14:33 Subject: Ghost band error appeared after adding U to Sn for SnO2 To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
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 -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
SnS2_dos_GGAU.scf2dn
Description: Binary data
SnS2_dos_GGAU.scf2up
Description: Binary data
SnS2_dos_GGAU.struct
Description: Binary data
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