[Pw_forum] point charge-spin

> I'm a bit confused... > due to Gauss theorem, doesn't all the [A] procedure boil down to be > the integral of the > ionic+electronic charge inside the vdW radius ... Using for the fitting ALL the points of the electrostatic potential, one would end with the reconstruction of the potential due t

[Pw_forum] point charge-spin

dear Giovanni, I'm a bit confused... due to Gauss theorem, doesn't all the [A] procedure boil down to be the integral of the ionic+electronic charge inside the vdW radius ... I'm not sure I got what the RESP proceure does.. stefano Quoting Giovanni La Penna : > > As for point charges, here is

[Pw_forum] point charge-spin

Dear Giovanni Many thanks for your kind attention and very detailed answer. It has raised up our knowledge around the topic. -- Sincerely Yours David G. JCU > > As for point charges, here is a small recipe for isolated > molecules (see below) for the ESP/RESP procedure [A]. > Reference is B

[Pw_forum] point charge-spin

As for point charges, here is a small recipe for isolated molecules (see below) for the ESP/RESP procedure [A]. Reference is Bayly et al, J. Phys. Chem., 97, 10269 (1993). Final point charges for organo-metallic molecules compare fairly well with standard or published values. Another possibility i

[Pw_forum] point charge-spin

Dear David, the projwfc.x postprocessing code computes the so-called "Lowdin charges" (at the end of the output), maybe that's something similar to what you want. GS Il giorno 01/dic/2010, alle ore 01.03, David Grifith ha scritto: > Dear All > > > I am trying to calculate the point charg

[Pw_forum] point charge-spin

Dear All I am trying to calculate the point charge and the point spin density on each atom of a unit cell, certainly "WITHOUT" considering a 3D vector which is necessary as described in INPUT_PP guide file. Calculating the point charges and spins is customary in any quantum chemistry packages and

[Pw_forum] point charge

Dear Ali Kazempour: I want to know if espresso can do charged vacancy calculation or not? I > know about isolated atoms but I am not sure about big bulk supercell? > I found the following content at http://ammin.geoscienceworld.org/cgi/content/full/91/4/511 "First-principles calculations with

[Pw_forum] point charge

Dear Ali, you have to give a deeper thought on your concept of "putting the charge in the right position". In standard calculations this is a result not an input. As a specific example in the defects you mention, think at ionic systems where the charge localization around a given defect i

[Pw_forum] point charge

On Wednesday 19 August 2009 10:39, ali kazempour wrote: > I want to know if? espresso? can do charged vacancy calculation or not? it can > how we can put the charge on the right position of the vacancy we cannot. The additional charge will go where it will like to go. Paolo -- Paolo Giannozz

[Pw_forum] point charge

Hi I want to know if? espresso? can do charged vacancy calculation or not? I know about isolated atoms but I am not sure about big bulk supercell? If it can, how we can put the charge on the right position of the vacancy(which constraint should we introduced)? another question, Could anyone intro