On Nov 6, 2006, at 21:00 , stewart at cnf.cornell.edu wrote: > I am setting up a process where I will need to run several nscf > calculations > for band energy values for arbitrary k-points using the wfc and > charge density > from an initial scf calculation. However, I want to insure that > the nscf runs do > not write over the original wfc and charge density files so I can > do subsequent > nscf calculations. Is there a way to do this with pwscf? Or do I > need to keep a > storage directory with the original results and copy them over > after every run?
the latter. At least in the CVS version, the self-consistent charge density is never overwritten, but the xml data file and the wavefunctions are. Paolo --- Paolo Giannozzi, Democritos and University of Udine, Italy
