I get this error when I try to run it on the cluster"Error EDDDAV: Call to ZHEGV failed. Returncode = 63 2 64" I haven't modified any of the INPUT files whatsoever! Can Someone help me understand what is going on here?
I think these links might help you
http://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?t=10409
https://abinitio21stp.wordpress.com/2011/06/07/warning-in-eddrmm-call-to-zhegv-failed-returncode-6-3-9/
you need to change RMDIS to DAV. that is more stable. the errors you are getting is from libraries. also, the compilation flags matter a lot. try to recompile without aggressive opt.
Okay! I had this as the INCAR "
general:
System = fcc Si
ISTART = 0 ; ICHARG=2
ENCUT = 240
ISMEAR = 0; SIGMA = 0.1"
and POSCAR
"fcc Si:
3.9
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
1
cartesian
0 0 0"
the thing is after introducing another parameter NPAR=4, it worked. This was suggested by a colleague, Can someone explain how does that actually help ?
NPAR should be approximately equal to square root of number of cores. I guess you have been using 16 cores and so NPAR = 4 helped you.
See for more clarification: https://cms.mpi.univie.ac.at/wiki/index.php/NPAR
Increase ENCUT=380. I think the failure of the algorithms is due to very small energy cut-off. Thereby insufficient number of plane-wave basis.
Tara Prasad Mishra changing ENCUT may help, but if this job is part of different set of structures comparision, then changing ENCUT will lead to improper comparision of energy values amongst the structures.
by the way all are requested to join the VASP group below so that we can help each other.
https://groups.google.com/d/forum/vasp-users
I am a VASP beginner, I am getting an error as Error reading item 'VCAIMAGES' from file INCAR. Kindly suggest what is it.
-bash: /var/spool/pbs/mom_priv/jobs ***** /bin/bash^M: bad interpreter: No such file or directory
What does this error means? Can somebody help?
I just gave the calculation and automatically it got killed and gave such error. I changed the node and submitted in a different one. But I wanted to know the source of this error.
Arpita Mukherjee for these kinds of errors. If you want to know the reason, only System experts can answer. However, as a user, if I get such errors, i KEENLY observe, the changes i made, or the other system (or nodes) have, till it is run or accepted the job successfully. You may think it's SIMPLE, when you submit to another node its run/accepted the job. But if you examine any changes between the two instances of previous and current INPUT files and the Nodes, you can guess what was wrong. I suspect the jobscript you used in previous instance may not be compatible with that node, but was suitable to the second one. Means you consider the CPUs requested, and how much memory you asked, or you might have project name path is not matching etc. Frankly, you need to give more details about what systems you used before and after the success, so that others can help in answering. I am not system expert, i also got jobs rejected like this (not same error, but similar rejections) mostly the mistakes are project name wrong, or memory requested was not workable, or CPUs requested shall be in integer multiples of NPAR value set in INCAR etc.
SK M Thank you so much for this brief discussion. Let me know how can I reach you for more discussion related to the subject.
Regards
SK M I just want suggestion or guidance. Okay no problem. Thank you for your time and patience.
Arpita Mukherjee
Error reading item 'VCAIMAGES' from file INCAR.
check the name of the run files in the directory, and make sure it is not followed by the format. e.g., For the INCAR file make sure it is not INCAR.txt which is wrong, it should be just INCAR. the same for the whole files
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