Dear Zongyi Wang,
you are using an old input file, n_max_sc_steps was renamed alpha_numsteps.
You can check the valid input variable at the Koopmans website:
https://koopmans-functionals.org/en/latest/input_file/workflow_keywords.html
If you have other question related to the koopmans package in
- Pietro
On 8/27/20 5:28 PM, Colonna Nicola (PSI) wrote:
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
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
Dear Ian,
at the moment the ACDFT package is not aligned to the latest version of QE.
It should however work with QE-6.1, so I would suggest you to:
1) download QE-6.1 (https://gitlab.com/QEF/q-e/tags/qe-6.1.0)
2) clone the ACFDT project (at the link you mentioned in the email): git clone
