GENERAL INFO

Title: /Adsorption/ni/3x3/co t
Browse item: https://www.iochem-bd.org:443/handle/10/4403
Program: vasp 5.3.5
Author: Li, Qiang: Institute of Chemical Research of Catalonia
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]

Cell parameters:
a = 7.463999748
b = 7.463999748338921
c = 21.094299316
α = 90.0
β = 90.0
γ = 120.0
Lattice vectors
7.463999748 0.000000000 0.000000000
-3.731999874 6.464013396 0.000000000
0.000000000 0.000000000 21.094299316
Nuclei charge
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

JOB |

Gibbs energy: -211.72951988 eV
E0: -211.72440100 eV
dE: 0.00002304603 eV
E-fermi: 0.6518 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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