GENERAL INFO

Title: /Non-Periodic_Systems H2WO4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65415
Program: vasp 6.3.0
Author: Benzidi, Hind
Formula: H16O32W8
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: 304.0000
EDIFF:
POTIM: 0.5000
LDAUL: -1 3 -1
LDAUU: 0 5.5 0
LDAUJ: 0 1 0

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 5.246367931
b = 5.455530167
c = 43.907470703
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
H 1.000
W 12.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -394.07902250 eV
E0: -394.07902250 eV
dE: 7.275958E-11 eV
E-fermi: -2.5456 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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