[Pw_forum] segmentation fault

[Piyush Kumar]

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 <vishal.gupta at iitrpr.ac.in>
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 :- vishal.gupta at iitrpr.ac.in
>
>
>
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