GENERAL INFO
| Title: | Pd-3-47 |
| Browse item: | https://www.iochem-bd.org:443/handle/10/5755 |
| Program: | vasp 5.3.3 |
| Author: | García Muelas, Rodrigo: Institute of Chemical Research of Catalonia |
| Formula: | C2H4OPd48 |
| Calculation type: | Geometry optimization |
| Functional: | PBE |
| Shell type: | Closed shell (ISPIN 1) |
| Temperature: | 0.0 K |
| Pressure: | N/A N/A |
SETTINGS
| SIGMA: | 0.03 |
| ISMEAR: | 0 |
| LDIPOL: | T |
| IDIPOL: | 3 |
| NELECT: | 498.0000 |
| ENCUT: | 450.00 |
| EDIFF: | 0.3E-05 |
| EDIFFG: | -.5E-01 |
| POTIM: | 0.0400 |
Parameters for Grimme's potential
| Atom | C6(Jnm^6/mol) | R0(A) |
|---|---|---|
| Pd | 5.510 | 1.690 |
| C | 1.750 | 1.452 |
| H | 0.140 | 1.001 |
| O | 0.700 | 1.342 |
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
| a = 9.647644366 |
| b = 9.647644366317126 |
| c = 20.0 |
| α = 90.0 |
| β = 90.0 |
| γ = 60.0 |
Lattice vectors
| 9.647644366 | 0.000000000 | 0.000000000 |
| 4.823822183 | 8.355105108 | 0.000000000 |
| 0.000000000 | 0.000000000 | 20.000000000 |
Nuclei charge
Coordinate type :
Both
Cartesian
Fractional
| Cartesian coordinates | Fractional coordinates | Pseudopotential | ||||||
|---|---|---|---|---|---|---|---|---|
| x | y | z | u | v | w | |||
| x | y | z | Basis |
|---|
MOLECULAR INFO
Kpoint list
Scheme - Gamma
| 3 | 3 | 1 |
| 0 | 0 | 0 |
