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

[shamik chakrabarti]

Dear Prof. Gavin,

                       If I change a to b, b to c & c to a to make alpha to
beta, beta to gamma & gamma to alpha the produced structure shows
unphysical RMTs for all the atoms.: 1 for Nb & 0.51 for Se. What to do?

with regards,

On Mon, 24 Aug 2020 at 16:07, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> 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
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200824/495f3700/attachment.htm>