GENERAL INFO

Title: /AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-Ni-2CO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/39536
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: C2Al18Ni54O2
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: 614.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.5E-02
POTIM: 0.2500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.708499909
b = 10.708499909
c = 19.354299545
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Al 3.00
Ni 10.00
C 4.00
O 6.00
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.708499909
b = 10.708499909
c = 19.354299545
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Al 3.00
Ni 10.00
C 4.00
O 6.00
C 4.00
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: -404.73045462 eV
E0: -404.71854097 eV
dE: -1.110199E-7 eV
E-fermi: 0.6146 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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