Title: | pyrazine-on-Au(100)_ |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/5638 |
Program: | vasp 5.3.3 |
Author: | Shahrokhi, Masoud |
Formula: | C4H4Au80N2 |
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: | 910.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-03 |
EDIFFG: | 0.1E-02 |
POTIM: | 0.1000 |
LVDW: | T |
VDW VERSION: | D 2 |
Parameters for Grimme's potential
Atom | C6(Jnm^6/mol) | R0(A) |
---|---|---|
Au | 7.308 | 1.823 |
N | 1.230 | 1.397 |
C | 1.750 | 1.452 |
H | 0.140 | 1.001 |
Scheme - Gamma
3 | 3 | 1 |
0 | 0 | 0 |