Dear Martin Matas Thank you for the clarification. On Wed, May 15, 2024 at 6:00 PM Ing. Martin Matas <[email protected]> wrote:
> 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 > > -- With Regards Vishva Jeet Anand Research Scholar Department of Chemistry
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