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://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@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
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