GENERAL INFO

Title: 10
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13842
Program: vasp 5.3.5
Author: Capdevila-Cortada, Marçal
Formula: CCe72O145
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: 1738.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000
LDAUL: 3 -1 -1
LDAUU: 5.5 0.0 0.0
LDAUJ: 1.0 0.0 0.0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 15.54800034
b = 15.54800034
c = 28.74250717
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ce 12.000
O 6.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 15.54800034
b = 15.54800034
c = 28.74250717
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Ce 12.000
O 6.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1744.91228720 eV
E0: -1744.90453972 eV
dE: 0.00000471683 eV
E-fermi: 0.6569 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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