GENERAL INFO

Title: O-t_13L_136
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/847
Program: vasp 5.3.3
Author: Capdevila, Marçal
Formula: Ce54O108
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: 1296.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000
LDAUL: 3 -1
LDAUU: 5.5 0.0
LDAUJ: 1.0 0.0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.661000252
b = 11.661000252
c = 31.490852664
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
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 = 11.661000252
b = 11.661000252
c = 31.490852664
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
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 Point

2 2 1
0 0 0

JOB |

Gibbs energy: -1286.60932886 eV
E0: -1286.60596086 eV
dE: 0.00008413945 eV
E-fermi: 0.7886 eV

Eigenvalues

Spin alpha

Kpoint

DOS

s
py pz px
dxy dyz dz2 dxz dx2
f1 f2 f3 f4 f5 f6 f7

Structure

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