[Wien] Semicore band ranges too large

[shamik chakrabarti]

Dear Prof. Blaha,

                        With your advice the simulation is running
smoothly. I have changed the iqtlsave parameter to one again after getting
convergence with zero. However, after changing it to one the simulation
converges smoothly.

Thanks once again.

with kind regards,

On Fri, 18 Nov 2022 at 14:59, Peter Blaha <peter.blaha at tuwien.ac.at> wrote:

> 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 <shamik15041981 at 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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> --
> -----------------------------------------------------------------------
> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.blaha at tuwien.ac.at
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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