In data 04 giugno 2009 alle ore 05:03:18, Jhon W. Gonz?lez <jwgonzal2 at yahoo.es> ha scritto: > and always get the same warning "SCF correction compared to forces is > too large, reduce conv_thr"
When the forces are ~zero the SCF correction will always be large compared to them. What counts is if the forces are small enough for you to consider the calculation converged. Zero +/- zero is still zero. In any case you can get rid of the message by setting i.e. upscale=1.e+5 which will allow the program to reduce the convergence threshold down to insane levels, preventing the message from displaying. But is this what you really want? 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/
