You're selecting, through ibrav = 2, cubic F (fcc) lattice with lattice constant a = 4.3988580704 A. As the error, quite clearly shows, is with atoms 1 and 2 (of course similar errors may show up for the other atoms), let us consider the positions in input: Fe 0.000000 0.000000 0.000000 Fe 0.000000 2.199429 2.199429 -> 0 a/2 a/2
So, atoms 1 and 2 differ by the vector (0,a/2,a/2) that is a Bravais lattice translation of cubic fcc. This means that in the input there are atoms that are equivalent for periodicity. What you should do depends on what you would do. Either you're adding atoms that are not needed in the input or you are trying to build a supercell and you have forgotten to change the lattice parameter accordingly. The number of atoms depends on which system you want to simulate. Giovanni -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected] <[email protected]> Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: https://sites.google.com/view/giovanni-cantele/home Il giorno mer 15 mag 2024 alle ore 13:28 VISHVA JEET ANAND via users < [email protected]> ha scritto: > 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
_______________________________________________ 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
