9 lines
364 B
Markdown
9 lines
364 B
Markdown
Note that we have changed the electronic configuration of the Pd
|
|
atom from 4d10 (as given in the original PseudoDojo inputs) to
|
|
4d9 5s1 (in line with many DFT codes). This makes no significant
|
|
different to the fcc lattice constant, and improves the default
|
|
basis set immensely.
|
|
|
|
If you require the original 4d10 configuration, then please contact
|
|
the developers.
|