[Pw_forum] reusing wfc/charge density for nscf calculation with different total charge

[Paolo Giannozzi]

On Tue, 2013-05-21 at 21:34 -0400, Alexey Akimov wrote:

> when PW (with the input for nscf calculations for neutral system)
> tries to read the wavefunction/charge density for the charged system
> it crashes, because the expected charge is different from the one
> deduced from the wfc files

I am not sure but if you set a charge (tot_charge) for the nscf as well,
the calculation should succeed. Note that nothing changes in the nscf
if you set a nonzero charge: only occupancies should change, not
eigenvalues, since these depend only upon the potential

P.
-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222