Understanding INCAR file of VASP

[schrodingerscat11]

Homework Statement

Hi! Greetings! I am studying how to use VASP or the Vienna Ab-initio Simulation Package. I'm starting to study the parameters in the INCAR file first.

According to the online manual, the ISMEAR parameter is one of those that are recommended to be manually set. The ISMEAR definition is as follows:

ISMEAR determines how the partial occupancies $f_{n{\bf k}}$ are set for each orbital.

Questions: Are orbitals here defined as the most like area where electrons can be found (as taught in our chemistry)? Also, I don't really understand what "partial occupancies" mean.

Thank you very much.

physicsjn

 

[Valkarie]

Homework EquationsN/AThe Attempt at a SolutionYes, orbitals in VASP are the same as those taught in chemistry class. An orbital is an area of space around an atom in which there is a high probability of finding electrons. Partial occupancies are the degree to which an orbital is occupied by electrons. In quantum mechanics, the electron can be thought of as being in a superposition of multiple states at the same time, and each state has some probability of being occupied. The ISMEAR parameter sets the partial occupancies for each orbital, indicating how many electrons are expected to be found in each orbital.