Dear Wu,
Il giorno 24/nov/2011, alle ore 12.44, WF ha scritto:
> Hello everyone,
> I am doing a vc-relax calculation with PBE+D ( with .london. = true
> and PBE functional). In the output, an additional part called ?Dispersion
> forces acting on atoms? is displayed after ?Total forces acting on atoms?
> after each BFGS cycle. Do the values in total force part already include
> dispersion forces ? I am not sure with what I read from the codes.
What have you read from the codes?
If you read inside PW/forces.f90 you will find:
IF ( llondon ) force(ipol,na) = force(ipol,na) + force_disp(ipol,na)
The "dispersion force" is added to the total force (before printing), therefore
what you find in the output does actually include also the dispersion
contribution that is printed separately.
Indeed I think it may be a bit misleading to print by default that
contribution, while for all other cases (e.g. Hubbard U and similar) this is
done only with verbosity="high".
> Thanks very much.
You're welcome,
GS
>
> ------------------------------------
> Wu F,
> College of Chemistry and Molecular Engineering, Peking University.
> ------------------------------------
>
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? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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