GENERAL INFO

Title: /Adsorption/ni/3x3/co b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5667
Program: vasp 5.3.5
Author: Li, Qiang
Formula: CNi36O
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: 370.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.463999748
b = 7.463999748338921
c = 21.094299316
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 10.00
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 7.463999748
b = 7.463999748338921
c = 21.094299316
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 10.00
C 4.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -211.97893011 eV
E0: -211.97394908 eV
dE: 0.00006241266 eV
E-fermi: 0.5324 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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