[Pw_forum] "charge is wrong"

[Stefano de Gironcoli]

Francesca Costanzo wrote:
> Dear Stefano,
> after
>       number of scf cycles    =  14
>       number of bfgs steps    =  12
> where the energy were going down the run was interrupted without error.
>
> Then, I took the last optimized geometry starting "from_scratch" and
> the error "charge is wrong" appears after
>       number of scf cycles    =   1
>       number of bfgs steps    =   0
>
>   
so it completed one full scf cycle starting from_scratch with the new 
configuration....
is the starting (superposition of atomic) charge at the beginning of the 
run ok ?
are the forces very large ? is the new configuration reasonable, the 
total energy as expected?
after how many iteration of the second scf cycle does the code crash ?

Something to try is to clean manually the scratch area and see if the 
error appears again.

stefano

stefano