GENERAL INFO

Title: /ni111/ts_calculation ts_2_3
Browse item: https://www.iochem-bd.org:443/handle/10/3922
Program: vasp 5.4.4
Author: Li, Qiang: Institute of Chemical Research of Catalonia
Formula: C2H4Ni36
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: 372.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.47540021
b = 7.475400197896619
c = 21.10370064
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 10.00
C 4.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 7.47540021
b = 7.475400197896619
c = 21.10370064
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 10.00
C 4.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -220.76639974 eV
E0: -220.76279761 eV
dE: -0.000579078 eV
E-fermi: 0.9867 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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