GENERAL INFO

Title: CoO-3_20
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34215
Program: vasp 5.4.4
Author: Chuong Nguyën, Huu
Formula: Co4O4
Calculation type: Geometry optimization
Functional: PBEsol+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
Multiplicity : 0.0000
NELECT: 60.0000
ENCUT: 400.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.0500
LDAUL: 2 -1
LDAUU: 3.0 0
LDAUJ: 1.0 0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 6.401193625
b = 6.401193625429268
c = 27.9049
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Co 9.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 6.401193625
b = 6.401193625429268
c = 27.9049
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Co 9.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Monkhorst

3 3 1

JOB |

Gibbs energy: -47.29399328 eV
E0: -47.29399328 eV
dE: 0.0001910079 eV
E-fermi: -3.7392 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

DOS

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

Magnetization

Images :

Structure

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