Dear Vishal,
I would suggest that you first check the structure of the supercell you
made with xcrysden if you haven't done it yet. Also as Mr. Seitsonen
mentioned the K points grid is horribly wrong. I think it would be better
if you take a look at the book "Density Functional Theory: A Practical
Dear Vishal Gupta,
Are you sure about your cell parametres? First dimension looks quite
large (looks more like 200-400 cores), the third one very small. The
number of k points is totally unrealistic (and with this size off cell
would require _even_ a couple of orders of more cores) - sorry
Hi,
I've been running an SCF calculation for a fee Ni system on High
performance cluster but no matter how many processors I choose to run it,
it always leads to segmentation fault :-
mpirun noticed that process rank 0 with PID 6353 on node c7c exited on
signal 11 (Segmentation fault).
or excessive
