[Pw_forum] relax-spinorbit

[Paolo Giannozzi]

Mansoureh Pashangpour wrote:

> use
> pot_extrapolation='second_order',
> wfc_extrapolation='second_order',

first- and second-extrapolations should be used for MD calculations
only. There one has a sequence of wavefunctions depending upon a
single variable (time) and can perform extrapolation wrt that single
variable. In a structural optimization run using BFGS, one performs
a line minimization along a given directions, finds a new minimization
direction and so on. I don't think first- or second-extrapolation will
give any advantage over the default choice

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