[Pw_forum] Error during relaxation

[Subhradip Ghosh]

Hi,
I was trying to use the BFGS algorithm to relax the atomic positions.
After a couple of iterations of BFGS, the code stops with the following
error message:


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from linmin : error #         2
     unexpected error

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...

Does it happen because the search direction for minima is wrong?
The other relevent info is the following:
In a previous calculation I used the default value for the energy
convergence (etot_conv_thr) and now I am using a higher tolerance (10^{-7}
a.u.). The previous one worked but this one stops.

Can somebody explain the connection?

Thanks,

Subhradip

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                      Subhradip Ghosh
                   Post doctoral Fellow
                   Department of Materials Science & Engineering
                   University of Illinois at Urbana-Champaign
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