[Pw_forum] Segmentaion fault and cell parameters

[Vishal Gupta]

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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150826/d4df45dd/attachment.html>