[Pw_forum] segmentation fault
piyushkr1990 at gmail.com
Sun Jun 21 08:56:06 CEST 2015
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
Introduction" by David Sholl, Janice A Steckel to get the idea of
convergence with cut off energy and K point grid. Also, if you are new you
should probably start with a smaller system (less than 10 atoms) because
computational time almost goes like n^3 with no of atoms in the system.
Department of Electrical Engineering
On Sat, Jun 20, 2015 at 10:19 PM, Vishal Gupta <vishal.gupta at iitrpr.ac.in>
> 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 memory leakage.
> I mostly chose 6-20 processors but I've tried it once with 40 also.
> Input file :-
> calculation = 'scf' ,
> pseudo_dir = '/home/vishalgupta/GB' ,
> ibrav = 0,
> nat = 44,
> ntyp = 1,
> ecutwfc = 55 ,
> mixing_beta = 0.7 ,
> diagonalization = 'cg' ,
> CELL_PARAMETERS angstrom
> 22.271206224 0.000000000 0.000000000
> 0.000000000 11.150000000 0.000000000
> 0.000000000 0.000000000 1.500000000
> Ni 58.69340 Ni.pz-hgh.UPF
> ATOMIC_POSITIONS angstrom
> Ni 7.789220206286963 10.020142143601101 0.000000000000000
> Ni 0.000000000000000 0.000000000000000 0.000000000000000
> K_POINTS automatic
> 40 20 9 0 0 0
> Can somebody tell me where the problem lies ?
> Thank you
> Vishal Gupta
> B.Tech. 2nd year Mechanical
> Indian Institute of Technology Ropar
> Rupnagar (140001), Punjab, India.
> Email :- vishal.gupta at iitrpr.ac.in
> Pw_forum mailing list
> Pw_forum at pwscf.org
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