[Wien] Error during abc & gamma (4D) optimization of a monoclinic system
shamik chakrabarti
shamik15041981 at gmail.com
Mon Aug 24 19:25:59 CEST 2020
Dear Prof. Laurence Marks Sir,
I have changed the atomic
coordinates & reduced the symmetry to 1_P with the help of the Bilbao
crystallographic server. The calculation is still running & 3 structures
are already generated without showing any error. However, the value of
Gamma is still not changing. Why so?
Thanks & Regards,
On Mon, 24 Aug 2020 at 18:03, Laurence Marks <laurence.marks at gmail.com>
wrote:
> 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
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>>
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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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