In data 28 luglio 2009 alle ore 23:37:55, ?? <wshen02 at gmail.com> ha scritto: > As follows, in the output file, it gives the force and 0.000000000 or > *******. I don't know why it doesn't give any correct force value.my > input
The **** are just a problem with the fortran format, it means that the forces are too large and won't fit in their respective fields. > Total force = NAN Total SCF correction = 0.000703 I'm more concerned about the NAN as total force, there may be several explanations for this (bug in QE, bugs in libraries) The only advice I can give you at the moment is to increase the number of bands: you are using 280 bands for 508 electrons, which means you only have ~10% more bands than the bare minimum to fit all the electrons. This may not be enough to insure band occupations become negligible before the code runs out of bands (your smearing is 10mRy). Also, you've not defined Hubbard_U for types 1 and 2, although I'm quite sure the code sets them automatically to zero. 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/
