POTCAR : X vs X_pv
Posted: Mon May 19, 2014 10:13 pm
I was wondering on what basis I should choose between the two POTCARs supplied with VASP. For example Pd has 4p5s4d POTCAR and 5s14d9 POTCAR. I understand that more number of electrons would require more computation but is there any other reason why I should choose any one of them?
Besides when I write down the electronic configuration manually, I end up with the 4p5s4d configuration. But I have no clue why it can also be 5s14d9.
I appreciate any help.
Besides when I write down the electronic configuration manually, I end up with the 4p5s4d configuration. But I have no clue why it can also be 5s14d9.
I appreciate any help.