GENERAL INFO

Title: /Ru/101/adsorption/OH opt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/107871
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: HORu72
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: 583.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.677238103
b = 11.139309991377372
c = 21.518877588
α = 90.0
β = 90.0
γ = 87.91
Nuclei charge
Ru 8.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.677238102694426
b = 11.139309990925621
c = 21.518877587642955
α = 90.0
β = 90.0
γ = 87.91
Nuclei charge
Ru 8.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 3 1
0 0 0

JOB |

Gibbs energy: -639.47664841 eV
E0: -639.45813599 eV
dE: 0.0001094483 eV
E-fermi: 1.9086 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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