[Pw_forum] Energy convergence in a scf calculation

[Lorenzo Paulatto]

In data 14 settembre 2009 alle ore 17:42:47, Dimpy Sharma  
<dimpy.sharma at tyndall.ie> ha scritto:
>  forc_thr values =1.D-8Ry

I forgot one point: the force is not in Ry but in Ry/bohr, and the same is  
valid for its convergence threshold. Furthermore the value you have  
choosen is far too low and will probably never converge, unless forces are  
zero by symmetry.

regards


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