My Community

Posted: **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:

 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.

Posted: **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) ...

Posted: **Mon Jul 03, 2006 9:00 pm**

Indeed this solved the problem. Thanks!

Posted: **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?