ggetto: Re: [QE-users] Wrong electron number in superposition of atomic charge
densities
Ciao Nicola
Quick and I don't know how dirty: generate a pseudo with 12 electrons copy
the rhoatom section from there and copy it in place of the 11 electrons rhoat
in the pseudo you've be
Ciao Nicola
Quick and I don't know how dirty: generate a pseudo with 12 electrons
copy the rhoatom section from there and copy it in place of the 11
electrons rhoat in the pseudo you've been using.
greetings - Pietro
On 8/27/20 5:28 PM, Colonna Nicola (PSI) wrote:
Dear QE experts,
(Not-so-)Quick and dirty fix: run the atomic code for the Ti
pseudopotential on the ground-state electronic configuration; replace the
(pseudo-)atomic charge in the file with the one you get for the ground
state. Only the starting charge will be affected.
Paolo
On Thu, Aug 27, 2020 at 5:28 PM Co
Dear QE experts,
I recently perfomed a scf PBEsol calculation for Tb2Ti2O7 (attached the input
file).
I would like to plot the difference between the scf charge density and the
superposition
of atomic charge. For this purpose I used the PostProcessing tool (plut_num =
9).
I expected th
