Title: | Pd-2201 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/3564 |
Program: | vasp 5.3.3 |
Author: | García Muelas, Rodrigo |
Formula: | C2H2Pd48 |
Calculation type: | Geometry optimization |
Functional: | PBE |
Shell type: | Closed shell (ISPIN 1) |
Temperature: | 0.0 K |
Pressure: | N/A N/A |
SIGMA: | 0.03 |
ISMEAR: | 0 |
LDIPOL: | T |
IDIPOL: | 3 |
NELECT: | 490.0000 |
ENCUT: | 450.00 |
EDIFF: | 0.1E-04 |
EDIFFG: | -.1E-01 |
POTIM: | 0.1500 |
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 |
a = 9.647644366 |
b = 9.647644366317126 |
c = 20.0 |
α = 90.0 |
β = 90.0 |
γ = 60.0 |
9.647644366 | 0.000000000 | 0.000000000 |
4.823822183 | 8.355105108 | 0.000000000 |
0.000000000 | 0.000000000 | 20.000000000 |
Cartesian coordinates | Fractional coordinates | Pseudopotential | ||||||
---|---|---|---|---|---|---|---|---|
x | y | z | u | v | w |
x | y | z | Basis |
---|
Scheme - Gamma
3 | 3 | 1 |
0 | 0 | 0 |