[Pw_forum] bfgs vc-relaxation in 4.0cvs
kondor.jess at gmail.com
Sun Mar 9 02:02:40 CET 2008
I have noticed that new pre-release 4.0CVS version has an option to
optimize cell parameters using BFGS method. However, when using this option,
the computation often fails with message "from checkallsym : not orthogonal
operation". I'm probably wrong, but I thought that BFGS should not break
the symmetry. Is it correct?
PICYT, Av. Venustiano Carranza 2425-A, San Luis Potosí 78210, México
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