GENERAL INFO

Title: /Butyramide Ni-amide
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103180
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: C4H9NNi216O
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 2196.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.130599976
b = 14.856599808
c = 27.151599884
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 10.00
H 1.00
C 4.00
N 5.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 12.1305999756
b = 14.856599808
c = 27.151599884
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 10.00
H 1.00
C 4.00
N 5.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1237.51387115 eV
E0: -1237.42521652 eV
dE: 0.0002453385 eV
E-fermi: 2.3289 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License