GENERAL INFO
| Title: | /Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_O2 E_O2_PS |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/21879 |
| Program: | vasp 5.4.4 |
| Author: | Zhou, Yecheng |
| Formula: | O2 |
| Calculation type: | Single point |
| Functional: | PBEsol |
| Shell type: | Closed shell (ISPIN 1) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.01 |
| ISMEAR: | 0 |
| LDIPOL: | F |
| IDIPOL: | 0 |
| NELECT: | 12.0000 |
| ENCUT: | 750.00 |
| EDIFF: | 0.1E-06 |
| POTIM: | 0.5000 |
MOLECULAR INFO
Kpoint list
Scheme - Gamma
| 1 | 1 | 1 |
| 0. | 0. | 0. |
