GENERAL INFO

Title: NiO-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/4206
Program: vasp 5.3.5
Author: García Muelas, Rodrigo
Formula: C3H9Ni32O32P
Calculation type: Geometry optimization
Functional: PBE+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 538.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: 0.1E-02
POTIM: 0.1000
LDAUL: 2 -1 -1 -1 -1
LDAUU: 6.40 0.00 0.00 0.00 0.00
LDAUJ: 1.00 0.00 0.00 0.00 0.00

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 8.334
b = 8.334
c = 20.835
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 10.000
O 6.000
P 5.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 8.334
b = 8.334
c = 20.835
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ni 10.000
O 6.000
P 5.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -392.97064801 eV
E0: -392.97098793 eV
dE: 0.0009567586 eV
E-fermi: 0.972 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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