[Pw_forum] two conventions in postprocessing pp.x
Cristian Degli Esposti Boschi
degliesposti at bo.imm.cnr.it
Fri Oct 26 11:52:37 CEST 2012
Dear developers,
in order to perform some quantitative calculations we would need to
know precisely
the conventions used in the postprocessing output of pp.x regarding the
following points:
plot_num = 1: is this the potential or the potential energy, that is,
in atomic units is there a multiplicative factor e=sqrt(2) (electric
charge) or not?
iflag = 0: does the sperichal average include a normalization factor
1/(4 pi)
or not?
Alternatively, we may check the appropriate code: which one?
Thanks a lot for your time.
--
Cristian Degli Esposti Boschi
CNR-IMM, Sezione di Bologna,
via Gobetti, 101, 40129, Bologna, Italia
tel. ++39 051 6399152, fax ++39 051 6399216
email: degliesposti -AT- bo.imm.cnr.it
web: www.bo.imm.cnr.it/site/staff/personal_pages/degliesposti/
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