GENERAL INFO

Title: 1O-doped-Ni(100)-3x3-CH-COOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29388
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: C2H2Ni72O3
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 748.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.546799898
b = 10.546799898
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 10.00
O 6.00
C 4.00
H 1.00
C 4.00
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 = 10.546799898
b = 10.546799898
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 10.00
O 6.00
C 4.00
H 1.00
C 4.00
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: -415.02201971 eV
E0: -414.99655096 eV
dE: 0.00004561508 eV
E-fermi: 0.457 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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