[Pw_forum] "charge is wrong" error

[Paolo Giannozzi]

Aihua Zhang wrote:

> I am new to pwscf and encounter the following error:

when? if it happens after the first optimization step,
try to remove all this stuff:

>   bfgs_ndim         = 3,
>   pot_extrapolation = "second_order",
>   wfc_extrapolation = "second_order",

If not, please provide an input and and an output

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