Thank you for your response, Paolo Giannozzi.
On 11/01/2011 04:11 PM, Paolo Giannozzi wrote: > based on my little knowledge of the subject, I would say (1) yes, > (2) likely no. That is what I thought... > It should be relatively straightforward to generalized > the current algorithms to work even in presence of unoccupied > bands (it is sufficient to consider the correct weight), but > i) it hasn't been done (or it hasn't been completed), and > ii) it must be done in a proper way, avoiding to increase > the complexity of the code. I do consider to introduce the necessary modifications. Maybe someone more familiar with the PWSCF code could point me into the right direction? My thoughts: - The electric enthalpy SCF wavefunctions are wrong (with empty bands) because the electric polarization P is wrong. - The reason for the error in P is that the sums in the computation of P in `c_phase_field()' run over all nbnd bands where it should only be the occupied ones (i.e. the occupation numbers have to be used as weights). - The only subroutine that has to be modified is `c_phase_field()'. If this reasoning is correct, I would take a closer look at `c_phase_field()' and estimate the effort to introduce the changes. Thanks, Alex ---------------------- Alexander Urban (PhD student) Interdisciplinary Center for Molecular Materials (ICMM) Computer Chemistry Center (CCC) University of Erlangen-Nuremberg Germany
