GENERAL INFO

Title: /CoWO4 CWO_DFT-U
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68861
Program: vasp 6.3.0
Author: Benzidi, Hind
Formula: Co2O8W2
Calculation type: Single point
Functional: N/A+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 94.0000
EDIFF:
POTIM: 0.5000
LDAUL: 2 3 -1
LDAUU: 3 3 0
LDAUJ: 0.6 0.6 0

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 4.677968840841682
b = 5.78113795
c = 4.994014417206976
α = 90.0
β = 89.95
γ = 90.0
Nuclei charge
Co 9.000
W 14.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -98.20312878 eV
E0: -98.20312878 eV
E-fermi: 4.7644 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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