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 -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
