Title: | Pt111_2HCl4Ptsurf |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/51602 |
Program: | vasp 5.3.3 |
Author: | Almora, Neyvis |
Formula: | H2Cl2Pt20 |
Calculation type: | Geometry optimization |
Functional: | PBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.10 |
ISMEAR: | 1 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 216.0000 |
ENCUT: | 400.00 |
EDIFF: | 0.1E-05 |
EDIFFG: | -.2E-02 |
POTIM: | 0.1000 |
LVDW: | T |
VDW VERSION: | D 2 |
Parameters for Grimme's potential
Atom | C6(Jnm^6/mol) | R0(A) |
---|---|---|
Pt | 5.367 | 1.387 |
Cl | 5.070 | 1.639 |
H | 0.140 | 1.001 |
Scheme - G-P
3 | 5 | 1 |
0 | 0 | 0 |