GENERAL INFO

Title: /H2_oxidation 12_ts4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337517
Program: vasp 6.2.1
Author: Tangpakonsab, Parinya
Formula: H2Ce16CuO33
Calculation type: Single point
Functional: PBE+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 403.0000
EDIFF:
POTIM: 0.0000
LDAUL: 3 -1 2 -1
LDAUU: 5.0 0 0 0
LDAUJ: 0 0 0 0

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 7.715634346
b = 7.715634346045264
c = 23.0246315
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Ce 12.000
O 6.000
Cu 11.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -412.94017644 eV
E0: -412.94017625 eV
dE: 0.0005536907 eV
E-fermi: 1.7961 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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