Dear Wien2k users,
I have tried to simulate total energy of
Na2O after optimizing its volume. I have obtained Ghost band error at the
first cycle as;'l2main' - QTL-B.GT.15., Ghostbands, check scf files In SCF2 file the following line indicates the error; :WARN : QTL-B value eq. 26.25 in Band of energy -0.42234 ATOM= 2 L= 1 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch) I am attaching the struct file herewith this mail. Looking forward to hearing from you. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
Na2O_E.struct
Description: Binary data
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