It's a frequently reported problem, due to the usage of "ibrav=0" with lattice vectors or atomic positions not exactly symmetric. ibrav=0 should not be used for systems having some symmetry.
Paolo On Thu, Mar 14, 2019 at 5:58 AM Ubaid Mohd <onlymub...@gmail.com> wrote: > Dear all QE users, > I am doing charge density difference calculation of two different layer > system. After doing the scf calculation of complete system, I need to do > same scf calculation for both the isolate monolayers separately keeping the > size of unit cell and atomic postion of the atom same. I have done > succesfully all calculations of monolayer I. When I am trying to do the scf > calculation of monolayer II (Blue Phosphorene_3x3), job crashes. Input and > output file is attached along with CRASH file. Please have a look these > files and help me. > Would you please give me some suggestion on what might be the issue? > > Thanks and regards > *Mohammad Ubaid* > *PhD Research Scholar* > *Department of Physics* > *Jamia Millia Islamia University* > *New Delhi - 110025* > _______________________________________________ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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