For small C spheres, the setting of an LO for C-2s may lead to problems,
in particular when one is not yet self-consistent.
If you set iqtlsave to zero for some time, it is fine, but at the end of
the scf you should switch it back and check if the error is still
present. Also check for qtl-b warnings.
If the error comes back, it needs a deeper investigation, but probably
you can remove this error by
i) choosing larger C-RMT (the present structure would allow larger spheres)
ii) removing the C-2s LO (second line for l=0 for all C atoms).
Am 18.11.2022 um 08:22 schrieb shamik chakrabarti:
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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