GENERAL INFO

Title: /Co_fcc Co-1-Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215606
Program: vasp 5.4.4
Author: Ortuño Maqueda, Manuel Angel
Formula: ClCo96
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 871.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.843600273
b = 9.843600273148299
c = 25.046699524
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Co 9.000
Cl 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 9.843600273
b = 9.843600273148299
c = 25.046699524
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Co 9.000
Cl 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -689.01017199 eV
E0: -689.00871171 eV
dE: 0.0003446257 eV
E-fermi: 2.7548 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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