[Pw_forum] Running nscf without altering wfc and charge density files

[Paolo Giannozzi]

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