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 <shamik15041...@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 <gs...@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$> >> >> >> On 8/23/2020 11:42 AM, shamik chakrabarti wrote: >> >> Dear wien2k users, >> >> During 4D optimization of a monoclinic system >> (file attached) I have obtained an error as described below; >> >> 'FERMI' - EFERMI OUT OF ENERGY RANGE >> 'FERMI' - STOP IN EFI >> 'FERMI' - ENERGY OF LOWER BOUND : -4.50517 >> >> 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.00000 >> >> 'FERMI' - ENERGY OF UPPER BOUND :3003.00451 >> >> 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 112.00000 >> >> 'FERMI' - ADD 112.00000 >> >> 'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0003.156 >> >> 'FERMI' - NOS ************************************************** >> >> What is the meaning of this error & how to get out of it? >> >> I have two more queries: >> (1) During 4D optimization, I am also expecting the change in the value >> of Gamma, but it remains the same along with all structures produced by x >> optimize & also in the case_default.struct the Gamma is not changing. why >> so? >> >> (2) In my structure, I have alpha=90 degree, beta = 104.15 degrees, >> Gamma=90 degree. Whether the code will change the beta of my structure or I >> have to change the lattice parameter a to b, b to c & c to a to produce >> alpha to beta, beta to gamma & gamma to alpha? >> >> Looking forward to your reply in this regard. Thanks in advance. >> >> with regards, >> -- >> Dr. Shamik Chakrabarti >> Research Fellow >> Department of Physics >> Indian Institute of Technology Patna >> Bihta-801103 >> Patna >> Bihar, India >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> <https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEEtwhA5ust8qZ33lpDr8XYIkrrX9Q-5dJZwtsegrpZeCBDX0vBodglHQ7hv6bunRXl53g$> >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> <https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEEtwhA5ust8qZ33lpDr8XYIkrrX9Q-5dJZwtsegrpZeCBDX0vBodglHQ7hv6btS5vJXnA$> >> > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEEtwhA5ust8qZ33lpDr8XYIkrrX9Q-5dJZwtsegrpZeCBDX0vBodglHQ7hv6bunRXl53g$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FEEtwhA5ust8qZ33lpDr8XYIkrrX9Q-5dJZwtsegrpZeCBDX0vBodglHQ7hv6btS5vJXnA$ >
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