: [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 been using.
greetings
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
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
