GENERAL INFO

Title: /benchmark-C4-hydrocarbons NiO(100)-3x3-CH-CHCH2CH3-U-6_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35893
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: C4H7Ni72O72
Calculation type: Geometry optimization
Functional: PBE+U
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: 1175.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500
LDAUL: 2 -1 -1 -1
LDAUU: 6.3 0.0 0.0 0.0
LDAUJ: 1.0 0.0 0.0 0.0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.609300614
b = 12.609300614
c = 20.304599762
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 10.00
O 6.00
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 = 12.609300614
b = 12.609300614
c = 20.304599762
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 10.00
O 6.00
C 4.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

4 4 1
0 0 0

JOB |

Gibbs energy: -795.75538887 eV
E0: -795.75538887 eV
dE: 0.01494942 eV
E-fermi: 1.4349 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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