[QE-users] SCF job Crashed

[Paolo Giannozzi]

On Thu, Mar 14, 2019 at 11:32 AM Ubaid Mohd <onlymubaid at 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.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*
>>> _______________________________________________
>>> users mailing list
>>> users at 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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>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
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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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