GENERAL INFO

Title: /ni111/ts_calculation ts_4_5+h
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13029
Program: vasp 5.4.4
Author: Li, Qiang
Formula: C2H6Ni36
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: 374.0000
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: -228.59410475 eV
E0: -228.58672236 eV
dE: 0.0003782068 eV
E-fermi: 1.1823 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License