GENERAL INFO

Title: /Cu-Pb_surfaces Ag100_CO3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53869
Program: vasp 5.4.4
Author: Ibáñez-Alé, Enric
Formula: CAg108O3
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: 1210.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.436054864
b = 12.436054864
c = 24.0
α = 90.0
β = 90.0
γ = 90.0
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
Cell parameters:
a = 12.436054864
b = 12.436054864
c = 24.0
α = 90.0
β = 90.0
γ = 90.0
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 12.436054864
b = 12.436054864
c = 24.0
α = 90.0
β = 90.0
γ = 90.0
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -315.18425173 eV
E0: -315.17047475 eV
dE: -0.0004499105 eV
E-fermi: 1.8775 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License