In data 21 settembre 2009 alle ore 14:56:48, Gunther Jegert <guntherjegert at mytum.de> ha scritto: > I varied the energy cutoff between 40 ? 60 Ry and kept the > density ten times higher. I added some additional unoccupied states and a > smearing. I also increased the conv_thr for the electrons up to 1D-11. I > even tried different starting geometries. However, I always end up with a > too high force in the order of 1D-2 (forc_conv_thr = default).
Dear Gunther, your input looks ok to me, there are only a couple of point you could improve: 1. the values you've choosen for nbnd is lower than the default one, it may be too low 2. I'm not sure pot_extrapolation is supposed to work with bfgs 3. wfc_extrapolation is not implemented with ultrasoft pseudopotentials, it should be harmless though 4. you could increase upscale from 10 to 1.d+4 or even more, this would allow the code to tighten the convergence threshold if necessary 5. you can always try the damp algorithm instead of bfgs... I hope it helps, best 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/
