Dear Piyush Sir, I tried increasing parameter along z to 10.0 A but it didn't work. It still works on 7 or less no of processors.
Regards Vishal Gupta B.Tech. 3rd year Mechanical Indian Institute of Technology Ropar Rupnagar (140001), Punjab, India. On Wed, Aug 26, 2015 at 7:14 PM, Piyush Kumar <piyushkr1...@gmail.com> wrote: > 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.gu...@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. >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > >
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