GENERAL INFO

Title: AuCoO-3_15CO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35283
Program: vasp 5.4.4
Author: Chuong Nguyën, Huu
Formula: CAu48Co16O17
Calculation type: Geometry optimization
Functional: PBEsol+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 778.0000
ENCUT: 400.00
EDIFF: 0.1E-03
EDIFFG: -.2E-01
POTIM: 0.1500
LDAUL: -1 2 -1 -1 -1
LDAUU: 0.0 3.0 0 0 0
LDAUJ: 0.0 1.0 0 0 0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.602349949
b = 12.60234994906335
c = 27.9049
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Au 11.000
Co 9.000
O 6.000
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 12.602349949
b = 12.60234994906335
c = 27.9049
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Au 11.000
Co 9.000
O 6.000
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -363.89720310 eV
E0: -363.91872057 eV
dE: -0.00007627099 eV
E-fermi: -2.2769 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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