GENERAL INFO

Title: /Au(520)_reconstructions Rec2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42499
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: Au50
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 550.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.202599525
b = 11.231900215311603
c = 24.139099121
α = 90.0
β = 90.0
γ = 79.48
Nuclei charge
Au 11.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.202599525
b = 11.231900215311603
c = 24.139099121
α = 90.0
β = 90.0
γ = 79.48
Nuclei charge
Au 11.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -174.62617524 eV
E0: -174.62419662 eV
dE: 0.001193568 eV
E-fermi: 0.5771 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License