Title: | _OH1_h1 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14059 |
Program: | vasp 5.4.4 |
Author: | Fako, Edvin |
Formula: | C18HO |
Calculation type: | Geometry optimization |
Functional: | N/A |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.02 |
ISMEAR: | 0 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 79.0000 |
ENCUT: | 500.00 |
EDIFF: | 0.1E-05 |
EDIFFG: | 0.1E-02 |
POTIM: | 0.1000 |
Scheme - Gamma
6 | 6 | 1 |
0 | 0 | 0 |