[QE-users] SCF job Crashed

[Ubaid Mohd]

But sir in some case it works. So, what should I do for the this type of
problems because same calculation is running without any error on my PC and
it crashing on clustures.

*Mohammad Ubaid*
*PhD Research Scholar*
*Department of Physics*
*Jamia Millia Islamia University*
*New Delhi - 110025*


On Thu, Mar 14, 2019 at 12:15 PM Paolo Giannozzi <p.giannozzi at 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 <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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