Dear Carlo, Andrea and Paolo;
The taking responds and advices from people who has experienced makes
me happy.
As Paolo and Carlo also said, cif2qe.sh is not working properly, (at
least for this case). Therefore, I used the other codes for double cross check:
pymatgen and cif2cell. The conventional cell has 64 atoms whereas its primitive
has 32 atoms.
Pymatgen is very proper for POSCAR output because it takes symmetry
analysis depend on Curtarolo-Setyawan's paper
[http://arxiv.org/abs/1004.2974v1] (MCLC5 - it gives also gamma angle, for this
case)...so, it is not matching with QE's ibrav settings depend on cell vectors.
Cif2Cell code gives the exactly same CELL_PARAMETERS card with
Quantum-ESPRESSO's ibrav=-13...that is the reason why I chose Cif2Cell code.
Andrea, it was my fault. I had been complicated among space groups(2/m
for sg:12 and 2/C for sg:15) and Herman-Mauguin notations(2/m for space groups
12-15). You said that ”Using ibrav=-13 it is not necessary to add these atoms
in the list of atoms inside the unit cell." Andrea, you mean that could I
decrease the number of atoms in primitive cell if they have symmetrized by last
4 symmetry operations in this case? By this way, the cell lost half of atoms
inside which is good news for computational resources.
With my best wishes,
Mutlu.
------------------------------------------Dr. Mutlu COLAKOGULLARITrakya
Universitesi Fen FakultesiFizik Bolumu22030 Merkez-EDİRNE
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