GENERAL INFO

Title: /110/nd/pris/adsorbates on_ce-hno-n
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59509
Program: vasp 5.4.4
Author: Geiger, Julian
Formula: HCe24NO49
Calculation type: Geometry optimization
Functional: PBE+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 588.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000
LDAUL: 3 -1 -1 -1 -1
LDAUU: 5.5 0.0 0.0 0.0 0.0
LDAUJ: 1.0 0.0 0.0 0.0 0.0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.9826
b = 7.7658
c = 24.7073
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ce 12.000
O 6.000
N 5.000
H 1.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.9826
b = 7.7658
c = 24.7073
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ce 12.000
O 6.000
N 5.000
H 1.000
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

1 1 1
0 0 0

JOB |

Gibbs energy: -589.85560982 eV
E0: -589.85560979 eV
dE: 0.000033018 eV
E-fermi: 0.4842 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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