[Pw_forum] spin in solve_e
Paolo Giannozzi
giannozz at democritos.it
Fri Feb 6 09:14:23 CET 2009
Andrea Floris wrote:
> I would like to have a confirmation: has LSDA (nspin=2)
> been implemented in PH/solve_e.f90 (Electric Fields Calculation)
> in the last version of the code? In version 3.2 an error occurred,
> in 4.0.2 the line has been commented out. Was this comment written
> just to make the code not stopping?
I don't know exactly what the status of LSDA+Electric field is.
I think it is implemented and working, but if you perform a LSDA
calculation in the usual way, i.e. using smearing as in metals,
the code will complain that you are trying to perform a calculation
for electric fields in a metal
Paolo
--
Paolo Giannozzi, Democritos and University of Udine, Italy
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