GENERAL INFO

Title: /AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-CO-CH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/39521
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: C2HAl36Ni36O
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: 483.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.5E-02
POTIM: 0.2500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.255716187
b = 12.255716187
c = 18.333099365
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Al 3.00
Ni 10.00
C 4.00
H 1.00
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 = 12.255716187
b = 12.255716187
c = 18.333099365
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Al 3.00
Ni 10.00
C 4.00
H 1.00
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: -373.96542433 eV
E0: -373.95414977 eV
dE: 0.0000049876 eV
E-fermi: 0.3034 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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