[QE-users] SCF job Crashed

[Paolo Giannozzi]

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 <onlymubaid at 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*
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-- 
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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