GENERAL INFO

Title: ZnFe2O3TTInit
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13796
Program: vasp 5.4.4
Author: Chuong Nguyën, Huu
Formula: H3Fe44O81Zn4
Calculation type: Geometry optimization
Functional: PBE+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.02
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 889.0000
ENCUT: 500.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.1000
LDAUL: -1 2 -1 -1
LDAUU: 0.0 5.2 0.0 0
LDAUJ: 0.0 1.00 0.0 0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.2304
b = 10.230400000107108
c = 28.9422
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Zn 12.000
Fe 8.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.2304
b = 10.230400000107108
c = 28.9422
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Zn 12.000
Fe 8.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - gamma

1 1 1
0 0 0

JOB |

Gibbs energy: -835.78636606 eV
E0: -835.77975600 eV
dE: 0.01041655 eV
E-fermi: -2.0433 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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