In data 21 aprile 2009 alle ore 18:09:59, Aihua Zhang <zah7903 at gmail.com> ha scritto:
> Dear Paulatto, > > I compared the source codes under PW directory between 4.0.4 and 4.0.5. I > only found a minor relevant change in compute_dip.f90. I don't think this > change will affect the force. In fact, I was about to write there isn't any difference between 4.0.4 and 4.0.5, even though the sawtooth potential method is going through a redesign it won't be released very soon. What may be problematic is that your potential is that, in your case, emaxpos+eopreg is greater than 1. It should cause no harm, in theory, but I suspect the code may have some problem dealing with this case. What does it happen if you shift all your system half a basis vector down along the z direction? e.g. if you put the C atom in (0,0,0) and emaxpos=0.45, eopreg=0.10 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/