GENERAL INFO

Title: /CoMoO4 CoMoO4_surf_conf1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68845
Program: vasp 5.3.3
Author: Benzidi, Hind
Formula: Co8Mo8O32
Calculation type: Geometry optimization
Functional: N/A
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 312.0000
ENCUT: 500.00
EDIFF: 0.1E-07
EDIFFG: -.2E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.577407837
b = 8.849878311
c = 15.296546935845976
α = 90.0
β = 113.86
γ = 90.0
Nuclei charge
Co 9.000
Mo 6.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 9.577407837
b = 8.849878311
c = 15.296546935845976
α = 90.0
β = 113.86
γ = 90.0
Nuclei charge
Co 9.000
Mo 6.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -363.54825579 eV
E0: -363.52899258 eV
dE: 0.03695412 eV
E-fermi: -1.7018 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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