GENERAL INFO

Title: /FG_dataset/metal_surfaces/cu/111 cu-111
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43415
Program: vasp 5.3.2
Author: Morandi, Santiago
Formula: Cu48
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: 528.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.5E-02
POTIM: 0.2500

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Cu 2.740 1.562

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.900280737
b = 8.90028073720212
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Cu 11.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.900280737
b = 8.90028073720212
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Cu 11.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -171.39190669 eV
E0: -171.38308451 eV
dE: 0.00002609705 eV
E-fermi: 0.3722 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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