[Wien] Continued: Error during abc & gamma (4D) optimization of a monoclinic system

[shamik chakrabarti]

Dear Prof. Blaha,

                       Thank you so much for your reply.

with regards,

On Tue, 25 Aug 2020 at 13:43, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> Yes, I would highly recommend to run a volume optimization (with
> optimizations of internal coordinates; i.e.:  run_lapw -min ) first.
>
> On 8/25/20 9:15 AM, shamik chakrabarti wrote:
> > Dear Prof. Gavin,
> >
> >                             Thanks a lot for your help. It is
> > working now. However, I have two more queries.
> >
> >   After x optimize with the struct file a message comes as SPACE GROUP
> > CONTAINS INVERSION
> > * alpha(3) .gt. 91.0; reset to 90.1. *However, the struct file remains
> > the same after this message. Hence, should we ignore the message?
> >
> > Also, should we run x optimize with diff volume with a:b:c = constant
> > prior to 4D optimize?
> >
> > with regards,
> >
> > --
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> >
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>
> --
>
>                                        P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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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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