[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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