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
