GENERAL INFO

Title: /ni4p3_ni5p4/ts_c2h2_PP_site c2h5+h_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/12892
Program: vasp 5.4.4
Author: Li, Qiang
Formula: C2H6Ni80P64
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 1134.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 13.597999573
b = 13.597999572451807
c = 25.46049881
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 10.00
P 5.00
H 1.00
C 4.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 13.597999573
b = 13.597999572451807
c = 25.46049881
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ni 10.00
P 5.00
H 1.00
C 4.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -883.37201955 eV
E0: -883.36617878 eV
dE: 0.0003862935 eV
E-fermi: 1.5688 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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