Obrigada Julio! Estou indo por essas dicas também.. -------------------------------------------------------------------------------------
Dear Zahra, The value of the total electrostatic potential of a molecule is defined as the sum of the hartree potential plus the local pseudopotential. So.. could I use the Hartree and the local pseudopotential of each atom that is in the .out file? Final energy Hartree (eV): + VLOCAL (Ry) I'm not sure about the Vlocal. .out : Final energy Hartree = 9401.996956 VLOCAL1: 99.9% of the norm of Vloc inside 42.668 Ry (atom: C) VLOCAL1: 99.9% of the norm of Vloc inside 46.372 Ry (atom: N) VLOCAL1: 99.9% of the norm of Vloc inside 58.745 Ry (atom: C) Best, Laura 2018-04-10 17:38 GMT-03:00 Zara Nosh <z.nr...@gmail.com>: > Dear Laura, > If you have installed siesta with netcdf support, my suggestion is using > sisl utility. > In this regard, you need to work with ElectrostaticPotential.grid.nc file > (created by transiesta), and sgrid command in sisl. > > for more information see > https://doi.org/10.5281/zenodo.597181; > https://github.com/zerothi/sisl. > > Good luck, > Zahra > > On Wed, Apr 11, 2018 at 12:31 AM, <laura.o.vendr...@gmail.com> wrote: > >> Dear users, >> >> I need to know the value of the total electrostatic potential of a >> molecule, >> defined as the sum of the hartree potential plus the local >> pseudopotential. >> I produced SystemLabel.VH. >> How can I do it? >> >> Best, >> Laura >> >> >
