[Q-e-developers] Makov-Payne check at the end of the run

[Guido Fratesi]

Dear QE developers,

let me put a small suggestion to your consideration.

The Makov-Payne correction in PW is defined only for cubic lattices 
(ibrav=1,2,3) and this is checked at the end of the first SCF loop when 
the correction is applied (by subroutine write_dipole, see below). Then, 
the code stops.

   IF ( ibrav < 1 .OR. ibrav > 3 ) THEN
      call errore(' write_dipole', &
                   'Makov-Payne correction defined only for cubic 
lattices', 1)
      !
   END IF

It could perhaps be better to have the same check at the very beginning 
of the run, together with the various parameters (maybe, also adding a 
note in INPUT_PW?)

Thank you for your continued effort,
Guido Fratesi

-- 
Guido Fratesi

Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy

Phone: +39 02 6448 5183
email: fratesi at mater.unimib.it