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About VASP Tutorial AtomsMoleculesBulk PDF
The document describes setting up and running a VASP calculation on an oxygen atom. Key inputs include the POSCAR, INCAR, KPOINTS, and POTCAR files. The POSCAR defines the atom's position in a box. VASP iteratively optimizes the charge density and energy until self-consistency is reached. Output files provide details on the electronic structure and optimization steps.
Detailed Information
| Author: | ['ndsram'] |
|---|---|
| Publication Year: | 2020 |
| Pages: | 62 |
| Language: | English |
| Format: | |
| Price: | FREE |
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