GENERAL INFO

Title: /ni_metal_electrode/first_pcet/at_C at_C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313289
Program: vasp 5.4.4
Author: Ciotti, Anna
Formula: C8H32Ni96O
Calculation type: Geometry optimization
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 1030.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 15.039148200868825
b = 10.026100181546163
c = 20.516792
α = 86.5
β = 86.5
γ = 60.0
Nuclei charge
C 4.000
H 1.000
Ni 10.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 15.039148200868825
b = 10.026100181546163
c = 20.516792
α = 86.5
β = 86.5
γ = 60.0
Nuclei charge
C 4.000
H 1.000
Ni 10.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 5 1
0 0 0

JOB |

Gibbs energy: -516.01900058 eV
E0: -515.98634310 eV
dE: 0.000002567234 eV
E-fermi: -0.9503 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License