[Pw_forum] Segmentaion fault and cell parameters

[Piyush Kumar]

Dear Vishal,
I think if you are not turning off the periodic boundary conditions, then
your system is possibly wrong. By default QE works on periodic boundary
conditions, so if you want to simulate a 2D system, then you should put
some vaccum in the z direction, so that there is no interaction between
periodic images. Maybe you can try increasing your cell parameter in z
direction, say 10 Angstorm would be suffiecient, if it is only one atomic
layer thick in z direction.

With regards,
Piyush Kumar,
M.Tech. Student
Indian Institute of Technology (IIT) Kanpur
India

On Wed, Aug 26, 2015 at 2:58 PM, Vishal Gupta <vishal.gupta at iitrpr.ac.in>
wrote:

> I've been running an SCF calculation for a free Ni system on High
> performance cluster. The job runs fine with processors 7 or less but it
> always leads to segmentation fault if the no of processors exceeds 7. The
> job takes 4-5 days for the run.
> I think the problem is in the definition of cell parameters in the input
> file. Its a free lattice.
> I have taken the cell parameters as :-
> 22.6   0    0
> 0   11.3   0
> 0   0        1
> and the extreme positions of the atoms in the model are :-
> 0                0            0
> 21.15282     0            0
> 0                10.020    0
> Its a single layer model. So along Z direction, its one atom thick layer.
> Every dimension is in Angsrtom.
> What should be the cell parameters for the model ?
>
>
> Thank You for hearing my problem
> Vishal Gupta
> B.Tech. 3rd year Mechanical
> Indian Institute of Technology Ropar
> Rupnagar (140001), Punjab, India.
>
>
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