[Pw_forum] "charge is wrong" error

Paolo Giannozzi giannozz at democritos.it
Mon Mar 2 13:05:39 CET 2009

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 Giannozzi, Democritos and University of Udine, Italy

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