Dear Vishva, Change ibrav from 2 to 1.
On the one hand, ibrav = 2 is a rhombohedron-shaped simulation cell, a primitive cell of the fcc structure. A rock-salt material contains 2 atoms in this cell. On the other hand, your ATOMIC_POSITIONS correspond to an 8-atom conventional cube-formed cell of the fcc structure (ibrav = 1). Hence, you describe four simulation cells instead of one, so many atoms overlap. This can be easily found in the pw.x input description. In addition, you will most probably need more k-points. Regards, Martin Matas PhD graduate University of West Bohemia Czech Republic Středa, Květen 15, 2024 13:28 CEST, VISHVA JEET ANAND via users <[email protected]> napsal: > Dear Users > I try to relax the FeO unit cell but I face a problem that is attached here > in the output file and I also attached the input file. > In the input file are no. of atoms right with ibrav value? In input i am > using angstrom atomic position exactly at the same position as crystal. > Please help to resolve this problem. > > -- > With Regards > Vishva Jeet Anand > Research Scholar > Department of Chemistry _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
