[Pw_forum] how to output electrostatic potential?

Liping YU lyu7 at ncsu.edu
Mon Feb 20 16:57:04 CET 2006


Thanks! If I am right, the electrostatic potential should be V_h +
V_ion-ion + V_core (the potential due to the core of atom,
-Z*erf(|r-R|/R)/|r-R|). In the PW code, I can find vrs, vr, V_loc,
V_ltot, V_h, V_xc and so on. But I can't find the variables defining
corresponding potentials of V_ion-ion and V_core. has anyone ever done
this before? Thank you!
liping

Axel Kohlmeyer wrote:

>On Sun, 19 Feb 2006, Liping YU wrote:
>
>LY> Dear PWSCF users,
>LY> Does anybody know how to write out electrostatic potential from PWSCF
>LY> quickly? Thanks!
>
>please have a look at example05 (where the charge density is written 
>out) and then just look up the corresponding plot number in 
>Doc/INPUT_PP.
>
>a.
>
>
>LY> liping
>LY> _______________________________________________
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>LY> Pw_forum at pwscf.org
>LY> http://www.democritos.it/mailman/listinfo/pw_forum
>LY> 
>
>  
>




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