GENERAL INFO

Title: RuCl2(OH)(g)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/40294
Program: vasp 5.4.4
Author: Ruiz, Andrea
Formula: HCl2ORu
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.00
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 29.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.0
b = 14.5
c = 15.0
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 = 14.0
b = 14.5
c = 15.0
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

JOB |

Gibbs energy: -22.16994078 eV
E0: -22.16994078 eV
dE: 0.00007373364 eV
E-fermi: -5.0933 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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