GENERAL INFO

Title: np_on_111-pris-np_3l_7x7_all
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/38878
Program: vasp 5.4.4
Author: Geiger, Julian
Formula: Ce178O356
Calculation type: Geometry optimization
Functional: PBE+U
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 4272.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000
LDAUL: 3 -1 3 -1
LDAUU: 5.5 0.0 5.5 0.0
LDAUJ: 1.0 0.0 1.0 0.0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 27.180301666
b = 27.180301665757078
c = 32.447047
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ce 12.000
O 6.000
Ce 12.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 27.180301666
b = 27.180301665757078
c = 32.447047
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ce 12.000
O 6.000
Ce 12.000
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: -4279.15223022 eV
E0: -4279.15223022 eV
dE: 0.00002800726 eV
E-fermi: -0.977 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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