[Pw_forum] two conventions in postprocessing pp.x

Paolo Giannozzi giannozz at democritos.it
Fri Oct 26 13:14:09 CEST 2012

On Fri, 2012-10-26 at 11:52 +0200, Cristian Degli Esposti Boschi wrote:
> Dear developers,

> plot_num = 1: is this the potential or the potential energy

the potential energy. See the first lines of INPUT_PW.*:

   All quantities whose dimensions are not explicitly specified are in
   RYDBERG ATOMIC UNITS. Charge is "number" charge (i.e. not multiplied
   by e); potentials are in energy units (i.e. they are multiplied by e)

> iflag = 0: does the spherical average include a normalization factor 
> 1/(4 pi) or not?

Apparently it doesn't. Routine PP/src/chdens.f90, line 540 or so:

     !     spherically averaged charge: rho0(|r|) = int rho(r) dOmega
     !     rho0(r) = 4pi \sum_G rho(G) j_0(|G||r|)

You may want to check whether this is actually what the code does
in the following lines

Paolo Giannozzi, IOM-Democritos and University of Udine, Italy

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