Title: | ts28_scan_149 |
Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/1297 |
Program: | vasp 5.3.5 |
Author: | Strugovshchikov, Evgenii |
Formula: | C3H8Pt45 |
Calculation type: | Geometry optimization |
Functional: | rPBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.20 |
ISMEAR: | 2 |
LDIPOL: | F |
IDIPOL: | 0 |
NELECT: | 470.0000 |
ENCUT: | 400.00 |
EDIFF: | 0.1E-06 |
EDIFFG: | -.3E-01 |
POTIM: | 0.0200 |