[Pw_forum] FW: cell optimization results seems to be a little strange

[Lorenzo Paulatto]

On Gio, Luglio 3, 2008 16:00, vega lew wrote:
>  I have tested the BFGS for vc-relax, but the cell parameters changed so
>  much that an error was occured with the information 'non orthogonal
> operation'.

This error should be fixed in CVS version of QE, if you wish to use bfgs
you can wait for QE 4.0.1 (which should be out soon) or overwrite the file
PW/stress.f90  with the one I've attached (and recompile pw.x).

Hope this helps.

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
+39 040 3787 511
http://people.sissa.it/~paulatto/


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