GENERAL INFO

Title: oxides-RhO2-hcl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/31045
Program: vasp 5.4.4
Author: Fako, Edvin
Formula: HClO64Rh32
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: 680.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.3904
b = 6.3672
c = 22.01289
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Rh 9.000
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 = 12.3904
b = 6.3672
c = 22.01289
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Rh 9.000
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: -641.12518315 eV
E0: -641.08629283 eV
dE: -0.000001192808 eV
E-fermi: 1.0687 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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