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 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. Piyush Kumar M.tech Student, Department of Electrical Engineering IIT Kanpur
On Sat, Jun 20, 2015 at 10:19 PM, Vishal Gupta <[email protected]> wrote: > 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 memory leakage. > I mostly chose 6-20 processors but I've tried it once with 40 also. > Input file :- > &CONTROL > calculation = 'scf' , > pseudo_dir = '/home/vishalgupta/GB' , > > / > &SYSTEM > ibrav = 0, > nat = 44, > ntyp = 1, > ecutwfc = 55 , > / > &ELECTRONS > 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 > ATOMIC_SPECIES > 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 :- [email protected] > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
