GENERAL INFO

Title: /Pure_Ru/Tafel_activation_barriers Transition_state
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323265
Program: vasp 5.4.1
Author: Zhao, Hao
Formula: H2Ru45
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 362.0000
ENCUT: 400.00
EDIFF: 0.1E-02
EDIFFG: -.5E+00
POTIM: 0.0000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.390960413839705
b = 8.39096
c = 18.14655
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
H 1.000
Ru 8.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.390960413839705
b = 8.39096
c = 18.14655
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
H 1.000
Ru 8.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -402.05916298 eV
E0: -401.36766506 eV
dE: 0.004498376 eV
E-fermi: 4.8966 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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