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<DIV>Hello all,</DIV>
<DIV> </DIV>
<DIV>Attached is my input file for relaxing the (111) surface for Nickel. The
run ended with an error message, that I fail to understand. Heres the last part
of the output:</DIV>
<DIV> </DIV>
<DIV>*******************************************************************************</DIV>
<DIV>
<P>number of scf cycles = 23</P>
<P>number of bfgs steps = 11</P>
<P>energy old = -257.0883841977 ryd</P>
<P>energy new = -257.0883839659 ryd</P>
<P>CASE: energy_new > energy_old</P>
<P>new trust radius = 0.0000499952 bohr</P>
<P>trust_radius < trust_radius_min</P>
<P>resetting bfgs history</P>
<P>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</P>
<P>from bfgs : error # 1</P>
<P>bfgs history already reset at previous step</P>
<P>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</P>
<P>stopping ...</P>
<P>*******************************************************************************</P>
<P>I checked the previous step in the output and found that the bfgs history was
reset at the previous step too (as the error message says). Can anyone please
explain what this means and a way to remedy this ? Just for information, the
geometry and energy was almost converged by the end of the run. </P>
<P>Thanks,</P>
<P>Ameya Joshi</P></DIV></BODY></HTML>