[Pw_forum] Error: bfgs history already reset at previous step

Paolo Giannozzi giannozz at democritos.it
Wed Jan 6 22:41:36 CET 2010


On Jan 6, 2010, at 4:41 , vega lew wrote:

>      bfgs history already reset at previous step

typically this may happen very close to convergence,
when the threshold for self-consistency (conv_thr) is
not sufficiently strict. Try to reduce conv_thr if you
are not happy with the result

P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222






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