Title: | /input Au-bulk |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27840 |
Program: | vasp 5.4.4 |
Author: | Dattila, Federico |
Formula: | Au4 |
Calculation type: | Geometry optimization |
Functional: | PBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.03 |
ISMEAR: | 0 |
LDIPOL: | F |
IDIPOL: | 0 |
NELECT: | 44.0000 |
ENCUT: | 600.00 |
EDIFF: | 0.1E-05 |
EDIFFG: | -.2E-01 |
POTIM: | 0.1500 |
Scheme - Gamma
8 | 8 | 8 |
0 | 0 | 0 |