On Sun, 2014-06-29 at 02:43 +0300, Mutlu COLAKOGULLARI wrote: > Hello, > > MAIN PROBLEM: > I want to use thermo_pw code but it does not allow to use of ibrav=0. >
These are present limitations of thermo_pw. BZ plot and paths with Ibrav=13, 14, 0 are not implemented. For the other properties there is very limited support and symmetry is not used. Andrea > STORY: > The conventional cell of crystalline interested is monoclinic type with > Beta angle (ibrav=-12). In order to find primitive cell I used pymatgen > code and then aconvasp-online. The final cell is MCLC5 type with cell > parameters (W. Setyawan and S. Curtarolo's paper; > http://arxiv.org/abs/1004.2974v1) as following: > > CELL_PARAMETERS angstrom > 5.38800000000 5.38950024192225 0.0000000000 > -5.3880000000 5.38950024192225 0.0000000000 > 0.0000000000 2.71796558242205 15.42537623828894 > > I have tested the MCLC5 cell type with xcrysden-kpath visualization. > Everything is looking fine to me. In pw.x code I can use it safely with > ibrav=0 but thermo_pw code. The cell vectors are different from > ibrav=12,-12,13. If I transform the Niggle form then I get the > tricilinic type which is not proper for thermo_pw code, too. Here is the > end of my knowledge. > > QUESTION: > How can I transform the above cell parameters to the correct kind of > ibrav type and celldm(1,...,6)? > > with my best wishes, > > Mutlu. > > -- > PhD. Mutlu ?OLAKO?ULLARI > Trakya ?niversitesi > Fen Fak?ltesi > Fizik B?l?m? > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Bonomea 265 Fax. 0039-040-3787249 I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
