In data 30 luglio 2009 alle ore 20:13:13, Somesh Kumar Bhattacharya <somesh.kb at gmail.com> ha scritto: > As I was trying too many things, I don't have the output files for all > cases > .... but can send you later
It is not necessary, actually the code is not crashing, but stopping. I would say there is something seriously wrong with the calculation since the very beginning: starting charge 261.71475, renormalised to 264.00000 Where has those 2.3 electrons gone? Although the code could still work, it seems like the initial conditions are too off the mark for the diagonalization algorithms. I've tested the Cl pseudopotential on its own, and it looks like it is indeed lacking some charge. Also if you look at the header of the pseudopotential file you can spot a couple of inconsistencies. If it is due to a recently introduced bug in QE or it has always been like that, I cannot say at the moment. It may be related to the 3D orbital being "almost" unbound for Cl with BLYP. Anyway, I have generated another Cl BLYP NC pseudopotential, starting from the same parameters (although using the "normal" occupations) and it seems to be reliable. I'll send it to you visa private email, so you can run the basic tests. Otherwise, you can also try to start from random wavefunctions, instead of atomic ones. Last but not least, for a highly inhomogeneous system, as yours, you should use 'local-TF' mixing, 'TF' mixing is for homogeneous system! 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/
