Roberto Guerra wrote: > this is the formula: > http://ulisse.fisica.unimo.it/ipr.png > where "i" is the index of the volume element.
I guess a multiplication by the volume element (Omega/N if Omega is the volume of the unit cell) is missing. For norm-conserving pseudopotentials, the denominator is always equal to 1. For ultrasoft pseudopotentials youy should verify whether such a formula is still valid. > What do you think is the best way to code such a thing? the "monkey way" is the best: modify one of the postprocessing codes. For instance, case 7 in code PP/pp.x. Copy what you need for instance from PP/localdos.f90 (ignore what you do not need) P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
