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

[Peter Blaha]

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
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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