GENERAL INFO

Title: oxides-RuO2-hcl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/31041
Program: vasp 5.4.4
Author: Fako, Edvin
Formula: HClO64Ru32
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 648.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.4252
b = 6.3655
c = 22.023859
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ru 8.000
O 6.000
H 1.000
Cl 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 12.4252
b = 6.3655
c = 22.023859
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ru 8.000
O 6.000
H 1.000
Cl 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 5 1
0 0 0

JOB |

Gibbs energy: -724.34408414 eV
E0: -724.31322212 eV
dE: 0.00001913019 eV
E-fermi: 1.6121 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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