GENERAL INFO

Title: /110/surf_vac/pris/2vacs adsorbates-on_vac-nh3-hse_sp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59268
Program: vasp 6.3.0
Author: Geiger, Julian
Formula: H3Ce24NO46
Calculation type: Single point
Functional: HSE03 AEXX=13%
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: 572.0000
EDIFF:
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

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
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: -681.32600810 eV
E0: -681.31671969 eV
E-fermi: 1.8721 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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