GENERAL INFO

Title: /Intermediates/Ru/0001 H_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/73054
Program: vasp 5.3.3
Author: Morandi, Santiago
Formula: HRu36
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 289.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-02
POTIM: 0.1000
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Ru 4.168 1.639
H 0.140 1.001

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.137799978
b = 8.137799978117393
c = 21.563199997
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ru 8.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.137799978
b = 8.137799978117393
c = 21.563199997
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ru 8.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -321.11782992 eV
E0: -321.09886587 eV
dE: -0.00004295905 eV
E-fermi: 1.9897 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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