Dear Wien2k users,
I have got Ghost band error in SCF for the
attached structure file while running volume optimization. I have tried
with initial configuration for non-magnetic setup for all the atoms during
instgen_lapw, however, got the same result after the 5th iteration. In
case.scf2up the following lines can be found;.:WARN : QTL-B value eq. 99.50 in Band of energy -1.29871 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) It implies the Ghost band arises due to Si -s orbital. I am attaching the struct file herewith this email. 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
GSiLi_opt.struct
Description: Binary data
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