Hello, MAIN PROBLEM: I want to use thermo_pw code but it does not allow to use of ibrav=0.
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?
