GENERAL INFO

Title: /CoCrO4 CoCrO4_surf
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65392
Program: vasp 5.3.3
Author: Benzidi, Hind
Formula: Co4Cr4O16
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: 180.0000
ENCUT: 500.00
EDIFF: 0.1E-07
EDIFFG: -.2E-01
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 4.951286793
b = 6.083637237
c = 20.92732048
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cr 12.000
Co 9.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 4.951286793
b = 6.083637237
c = 20.92732048
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cr 12.000
Co 9.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Structure

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