Title: | ADS_a6_alpha-ol |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9471 |
Program: | vasp 5.4.4 |
Author: | Fako, Edvin |
Formula: | C215H8AuN4O |
Calculation type: | Geometry optimization |
Functional: | PBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.05 |
ISMEAR: | 0 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 905.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-04 |
EDIFFG: | 0.1E-03 |
POTIM: | 0.3000 |