On Thu, 2012-03-01 at 10:11 +0100, giacsport at libero.it wrote: > After the "vc-relax" (ibrav=2) calculation, an "scf" calculation > with ibrav=0 and starting from the optimized cell parameter (alat) > from the "vc-relax" calculation. Then on top of it the "nscf" one.
I don't think it is no longer needed to perform an intermediate scf calculation. Just get the final optimized cell parameters and positions (the latter will be read from data file anyway, but the input cell parameters determine the real- and reciprocal space grid). You should have the same FFT grid parameters (nr1, nr1s etc.: they are reprinted on output) that in the final scf run of the vc-relax calculation (may differ from those in the initial run). Works properly only on recent releases (4.3.2 and later) P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
