Problems running VASP: crashes, internal errors, "wrong" results.
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lahaye
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- Location: Suwon - Korea
#1
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by lahaye » Sat Jul 01, 2006 12:48 am
Hello,
I running an ionic relaxation of 32 carbon atoms in a carbon nanotube,
which ends at the 17th timestep with:
Code: Select all
17 F= -.28864087E+03 E0= -.28864087E+03 d E =-.101552E-04
curvature: 0.00 expect dE= 0.577-262 dE for cont linesearch 0.167-262
ZBRENT: fatal internal in brackting
system-shutdown; contact gK immediately
This sounds like a serious problem.
I'm using parallel version of vasp.4.6.28.
The essential input and output files are here:
http://surfion.snu.ac.kr/~lahaye/vasp/
Is my input not right?
Regards,
Rob.
Last edited by
lahaye on Sat Jul 01, 2006 12:48 am, edited 1 time in total.
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Veronika
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#2
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by Veronika » Mon Jul 03, 2006 7:51 am
SIGMA = 0.0
May cause some problem - it would be better if you set it to a very small value (e.g. 0.001) ...
Last edited by
Veronika on Mon Jul 03, 2006 7:51 am, edited 1 time in total.
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lahaye
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#3
Post
by lahaye » Mon Jul 03, 2006 9:00 pm
Indeed this solved the problem. Thanks!
Last edited by
lahaye on Mon Jul 03, 2006 9:00 pm, edited 1 time in total.
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lyon0100
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#4
Post
by lyon0100 » Mon Dec 07, 2009 12:17 am
I would be interested in seeing your input values from above, but the link doesn't work.Can you repost it maybe?
Last edited by
lyon0100 on Mon Dec 07, 2009 12:17 am, edited 1 time in total.