GENERAL INFO

Title: Graphene-covered-Cu(100)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27426
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: C12Cu35
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: 643.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.1E-02
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 2.56928974
b = 12.846448698
c = 23.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 17.00
C 4.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 2.56928974
b = 12.846448698
c = 23.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 17.00
C 4.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -239.39910605 eV
E0: -239.39545769 eV
dE: 4.072742E-7 eV
E-fermi: 0.1565 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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