[Pw_forum] SCF loop fails to converge when tefield is switched on

[Paolo Giannozzi]

soroush pakseresht wrote:

> I consider a saw-like electric field (as large as 0.0005 au~0.03 eV/A)
> exerted along c-axis of my hexagonal unit cell[...] the calculation [...]
> becomes slower and slower and eventually ends up with a dE much larger 
> than conv_thr

are you sure that your sawtooth potential doesn't changs sign in the
middle of atoms? misunderstanding of the form of the sawtooth potential
is a frequent reason for bad or no convergence

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