When I switch NPAR or NCORE = true, I get the error
internal error in GENERATE_KPOINTS_TRANS: number of G-vector changed in star 7674 7667
and when I switch off the NPAR or NCORE, then I see the following error
mpirun noticed that process rank 8 with PID 14542 on node mercan13 exited on signal 9 (Killed)
can any one please help me? Whats is problem in my calculation?
the INCAR is as follows
ALGO = Exact
NBANDS = 452
LOPTICS = .TRUE. ; CSHIFT = 0.100
NEDOS = 2000
LPEAD = .TRUE.
ISMEAR = 0
SIGMA = 0.01
EDIFF = 1.E-8
GGA = PS
ENCUT= 500
PREC=High
NCORE = .TRUE.
Dear Muhammad,
NCORE/NPAR should be an integer number (see http://cms.mpi.univie.ac.at/wiki/index.php/NCORE). Not sure if this will solve the whole issue.
Best, Holger
I have tried tried this, but still getting the error
mpirun noticed that process rank 8 with PID 14542 on node mercan13 exited on signal 9 (Killed)
Dear Muhammad,
Look on these links, it may help you.....
http://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?f=4&t=10262
https://translate.google.co.in/translate?hl=en&sl=zh-CN&u=http://blog.sciencenet.cn/blog-1460330-806373.html&prev=search
Dear Manhoran
Thanks for your suggestions. I have solved the problem. Actually, it was related to algo, I was using algo=exact (the recommend one, but it was failing in my case). changing algo=normal, I could get results.
Thank you, dear Muhammad. I've used this post to fix the same error. Regards.
I already used ALGO=Normal, got the same error. I solved the problem by shifting the KPOINTS.
KPOINTS
0
G
8 8 2
0.5 0.5 0.5
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