GENERAL INFO

Title: /CoWO4/CWO_dft-U_conv DFT_U4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68864
Program: vasp 5.4.4
Author: Benzidi, Hind
Formula: Co2O8W2
Calculation type: Geometry optimization
Functional: N/A
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
ENCUT: 500.00
EDIFF: 0.1E-07
EDIFFG: -.1E-01
POTIM: 0.5000
LDAUL: 2 -1
LDAUU: 5 5
LDAUJ: 0.6 0.6

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 4.701364994
b = 5.766849995
c = 5.0617017748670445
α = 90.0
β = 90.76
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

Final geometry

Cell parameters:
a = 4.660321957725592
b = 5.733191892
c = 4.97831956207694
α = 90.0
β = 89.84
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: -99.70201049 eV
E0: -99.70195740 eV
dE: 0.00001134474 eV
E-fermi: 5.6421 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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