GENERAL INFO
| Title: | NEB_of_H2_on_PtNP-HHDMA-w |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/2000 |
| Program: | vasp 5.3.3 |
| Author: | Almora, Neyvis |
| Formula: | C160H516N32O161P32Pt178 |
| Calculation type: | Nudged Elastic Band |
| Functional: | rPBE |
| Shell type: | Closed shell (ISPIN 1) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.10 |
| ISMEAR: | 2 |
| LDIPOL: | F |
| IDIPOL: | 3 |
| NELECT: | 4222.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.1E-04 |
| EDIFFG: | 0.1E-01 |
| 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 |
| P | 7.840 | 1.705 |
| O | 0.700 | 1.342 |
| H | 0.140 | 1.001 |
| C | 1.750 | 1.452 |
| N | 1.230 | 1.397 |
| H | 0.140 | 1.001 |
| O | 0.700 | 1.342 |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 40.0 |
| b = 30.0 |
| c = 40.0 |
| α = 90.0 |
| β = 90.0 |
| γ = 90.0 |
Lattice vectors
| 40.000000000 | 0.000000000 | 0.000000000 |
| 0.000000000 | 30.000000000 | 0.000000000 |
| 0.000000000 | 0.000000000 | 40.000000000 |
Nuclei charge
Images :
Coordinate type : Both Cartesian Fractional
| Cartesian coordinates | Fractional coordinates | Pseudopotential | ||||||
|---|---|---|---|---|---|---|---|---|
| x | y | z | x | y | z | |||
| x | y | z | Basis |
|---|
