GENERAL INFO

Title: Ni2-In2O3-i18-to-CH₃OH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27269
Program: vasp 5.4.1
Author: García Muelas, Rodrigo
Formula: CH2In80Ni2O121
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1792.0000
ENCUT: 500.00
EDIFF: 0.1E-02
EDIFFG: -.3E-01
POTIM: 0.0210

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.5582
b = 14.558199971096736
c = 26.0
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
In 13.00
O 6.00
Ni 10.00
C 4.00
O 6.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 14.5582
b = 14.558199971096736
c = 26.0
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
In 13.00
O 6.00
Ni 10.00
C 4.00
O 6.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1126.55175312 eV
E0: -1126.55017066 eV
dE: 0.00008358661 eV
E-fermi: 1.8008 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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