On Thu, Mar 14, 2019 at 11:32 AM Ubaid Mohd <onlymub...@gmail.com> wrote:
But sir in some case it works. > and in some it doesn't. So, what should I do for the this type of problems > provide input lattice vectors with more significant digits, or (better) use "ibrav" to set the correct lattice; provide input atomic positions with the correct symmetry Paolo On Thu, Mar 14, 2019 at 12:15 PM Paolo Giannozzi <p.gianno...@gmail.com> > wrote: > >> 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 >> >> _______________________________________________ >> users mailing list >> users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > 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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