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

[Gavin Abo]

The 4D is option 7 [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04931.html 
, 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14255.html 
]:

[7] VARY A, B, C and Gamma (4D-case) (monoclinic lattice)

I think that only worked correctly when the gamma angle was the one that 
was greater than 90 (e.g., in your case it would likely need to be 
alpha=90 degrees, beta = 90 degrees, Gamma=104.15 degrees), refer to:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12124.html


On 8/23/2020 11:42 AM, shamik chakrabarti wrote:
> Dear wien2k users,
>
>                         During 4D optimization of a monoclinic system 
> (file attached) I have obtained an error as described below;
>
> 'FERMI' - EFERMI OUT OF ENERGY RANGE
>  'FERMI' - STOP IN EFI
>  'FERMI' - ENERGY OF LOWER BOUND                 :  -4.50517
>  'FERMI' - NUMBER OF STATES AT THE LOWER BOUND   :   0.00000
>  'FERMI' - ENERGY OF UPPER BOUND                 :3003.00451
>  'FERMI' - NUMBER OF STATES AT THE UPPER BOUND   : 112.00000
>  'FERMI' - ADD  112.00000
>  'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0003.156
>  'FERMI' - NOS **************************************************
>
>  What is the meaning of this error & how to get out of it?
>
> I have two more queries:
> (1) During 4D optimization, I am also expecting the change in the 
> value of Gamma, but it remains the same along with all structures 
> produced by x optimize & also in the case_default.struct the Gamma is 
> not changing. why so?
>
> (2) In my structure, I have alpha=90 degree, beta = 104.15 degrees, 
> Gamma=90 degree. Whether the code will change the beta of my structure 
> or I have to change the lattice parameter a to b, b to c & c to a to 
> produce alpha to beta, beta to gamma & gamma to alpha?
>
> Looking forward to your reply in this regard. Thanks in advance.
>
> with regards,
> -- 
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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