Dear All,
I have many of my calculations killed at 20th step with the followign error message.
The structure is reasonable.
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20 F= -.12191077E+04 E0= -.12191077E+04 d E =-.937501E+00 mag= 0.0000
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
ZBRENT: fatal internal in brackting
system-shutdown; contact gK immediately
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I am curious to know why many calculations fail only at 20th step.
Any reasons shared are appreciated.
Why my calculations fail at 20th step
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kmkumar
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Why my calculations fail at 20th step
Last edited by kmkumar on Wed Dec 22, 2010 9:31 am, edited 1 time in total.
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linpo
Why my calculations fail at 20th step
The line search algorithm got stuck at some structure; it couldn't make any progress. Try switching minimization algorithms, eg IBRION=1 with appropriate POTIM.
Last edited by linpo on Sun Dec 26, 2010 6:33 pm, edited 1 time in total.