[Pw_forum] Total energy diverges in cell relaxation

[Paolo Giannozzi]

Hui Tang wrote:

> I think it's just as what you said that the effective cutoff energy 
> becomes smaller as the cell expands. So I probably should check the 
> convergence of stresses in my largest cell with respect to the number 
> of plane waves.

no, you should check your input data first. You didn't check them
with xcrysden, did you? (I did: you have two atoms at d<0.4A)

Wrong input data typically leads to quick crashes. In this peculiar
case,  I suspect that the overlapping "core charges" for nonlinear
core corrections lead to weird results

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