[Pw_forum] Electric field potential in pp.x version 3.1
giannozz at nest.sns.it
Tue Aug 8 23:28:08 CEST 2006
On Thursday 20 July 2006 23:39, Boris Kozinsky wrote:
> I tried plotting the electric potential using plot_num=11 by running a
> job first with and then without electric field and then manually
> subtracting the output files from pp.x. I expected to see the sawtooth
> potential in the vacuum region, but instead it has a smooth sinusoidal
> shape with vanishing amplitude.
> The same input works fine and reproduces a sawtooth potential in earlier
> versions 2.1.3 and 2.1.4. The induced dipoles etc come out the same, so
> the bug must be somewhere in the pp routine.
> Can someone help and investigate this?
sure: YOU can help and investigate this. It is not that difficult to
understand what is going on in pp.x
Paolo Giannozzi e-mail: giannozz at nest.sns.it
Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
Piazza dei Cavalieri 7 I-56126 Pisa, Italy
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