<!DOCTYPE html><html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8" /></head><body><p class="p1"><br><br></p><p class="p2">Dear Carlo, Andrea and Paolo;<br></p><p class="p1"><br><br></p><p class="p2">The taking responds and advices from people who has experienced <span style="font-size: 16.3636360168457px;">makes me happy</span><span style="font-size: 16px;">.</span><br></p><p class="p1"><br><br></p><p class="p2">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. <br></p><p class="p2"><br><br></p><p class="p2"><span style="font-size: 16.3636360168457px;">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.</span><br><br></p><p class="p1"><br><br></p><p class="p2">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). <span style="font-size: 16px;">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 </span>decrease<span style="font-size: 16px;"> 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. </span><br></p><p class="p2"><br><br></p><p class="p2">With my best wishes,<br></p><p class="p2"><br><br></p><p class="p2"> Mutlu.<br></p><div><div class="crea-font-wrapper" style="font-family: Tahoma; font-size: 16px;">------------------------------------------</div><div class="crea-font-wrapper" style="font-family: Tahoma; font-size: 16px;">Dr. Mutlu COLAKOGULLARI</div><div class="crea-font-wrapper" style="font-family: Tahoma; font-size: 16px;">Trakya Universitesi </div><div class="crea-font-wrapper" style="font-family: Tahoma; font-size: 16px;">Fen Fakultesi</div><div class="crea-font-wrapper" style="font-family: Tahoma; font-size: 16px;">Fizik Bolumu</div><div class="crea-font-wrapper" style="font-family: Tahoma; font-size: 16px;">22030 Merkez-EDİRNE</div></div></body></html>