I may solve the problem by setting the iqtlsave parameter to zero in case.in2. But upto 8th structure I have obtained converged SCF by setting the iqtlsave to one. Is it proper to set it zero from the 9th structure onwards?
On Fri, 18 Nov 2022 at 11:32, shamik chakrabarti <shamik15041...@gmail.com> wrote: > Dear Wien2k users, > > I have tried to optimized a structure with option > 7 in x optimize. It ran up to 8th structure well. However during running > 9th structure it stops with an error; . > " Semicore band ranges too large". > > I have attached the structure. > > 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 > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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