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

[Laurence Marks]

You have to also change the positions, and symmetry of course!

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Mon, Aug 24, 2020, 07:29 shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> 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://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04931.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEEtwhA5ust8qZ33lpDr8XYIkrrX9Q-5dJZwtsegrpZeCBDX0vBodglHQ7hv6bvLE6WOCw$>
>> ,
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14255.html
>> <https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14255.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEEtwhA5ust8qZ33lpDr8XYIkrrX9Q-5dJZwtsegrpZeCBDX0vBodglHQ7hv6btgMniYYw$>
>> ]:
>>
>> [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
>> <https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12124.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEEtwhA5ust8qZ33lpDr8XYIkrrX9Q-5dJZwtsegrpZeCBDX0vBodglHQ7hv6bvcYwvi9Q$>
>>
>>
>> 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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>>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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