GENERAL INFO

Title: sa-AgCo-0111
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18891
Program: vasp 5.4.4
Author: García Muelas, Rodrigo
Formula: HAg47CoO
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: 533.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.157340383
b = 10.157340382261943
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ag 11.00
Co 9.00
Ag 11.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.157340383
b = 10.157340382261943
c = 20.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ag 11.00
Co 9.00
Ag 11.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -138.78202211 eV
E0: -138.77864477 eV
dE: 0.0001110206 eV
E-fermi: 1.5726 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License