[Pw_forum] Forces and finite electric fields (via Berry phase)

umari at democritos.it umari at democritos.it
Sun Dec 16 12:20:47 CET 2007

Dear Ismail,

You are right the ionic term on the atomic forces was missing.

At the moment the Berry's phase electric field is supposed to work
without using the symmetry of the k-points (option: nosym=.true. ).
With the CVS version the options gdir=1 and gdir=2 should work
also on parallel machines.
Note that in the case of US pseudopotentials the  extra term which arises for
the electronic contribution to the atomic forces is not implemented yet
(although I plan to code this in the next 1-2 weeks).
However, the term is correctly treated in the cp.x code.

Best wishes,

Paolo Umari


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