GENERAL INFO

Title: /CWO_delamination CWO_del1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65426
Program: vasp 6.3.0
Author: Benzidi, Hind
Formula: H4Co15O63W16
Calculation type: Single point
Functional: PBEsol+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: 709.0000
EDIFF:
POTIM: 0.5000
LDAUL: 2 3 -1 -1 -1 -1
LDAUU: 5 5 0 0 0 0
LDAUJ: 0.6 0.6 0 0 0 0

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 9.549882889
b = 9.814776420588199
c = 22.733959198
α = 90.0
β = 90.0
γ = 92.86
Nuclei charge
Co 9.000
W 12.000
O 6.000
H 1.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -752.03914578 eV
E0: -752.03853905 eV
dE: 0.01642381 eV
E-fermi: 0.1639 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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