GENERAL INFO
| Title: | /1butyne/Ni/100/1H C4H6toC4H7T |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/10611 |
| Program: | vasp 5.4.4 |
| Author: | Navarro-Ruiz, Javier: Cornu, Damien |
| Formula: | C4H7Ni40 |
| Calculation type: | Frequencies |
| Functional: | PBE |
| Shell type: | Open shell (ISPIN 2) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.20 |
| ISMEAR: | 1 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 423.0000 |
| ENCUT: | 400.00 |
| EDIFF: | 0.1E-06 |
| POTIM: | 0.0100 |
MOLECULAR INFO
Kpoint list
Scheme - Gamma
| 5 | 5 | 1 |
| 0. | 0. | 0. |
