Dear Wien2k users,
I am trying to run a calculation of 72 atomic
unit cell & it shows Ghost band error at the first iteration.In SCF2 file the following line indicates the error; :WARN : QTL-B value eq.9283.65 in Band of energy -3.30070 ATOM= 7 L= 0 :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
Li2NiPO4F_check.struct
Description: Binary data
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