GENERAL INFO

Title: FeCuFe-siu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/22807
Program: vasp 5.4.4
Author: Ruiz, Andrea
Formula: C96CuFe2N128
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1063.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.209827162242549
b = 14.212355115608084
c = 28.000000001631676
α = 90.0
β = 90.0
γ = 59.97
Nuclei charge
C 4.000
N 5.000
Fe 14.000
Cu 11.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 14.209827162242549
b = 14.212355115608084
c = 28.000000001631676
α = 90.0
β = 90.0
γ = 59.97
Nuclei charge
C 4.000
N 5.000
Fe 14.000
Cu 11.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 3 1
0 0 0

JOB |

Gibbs energy: -1915.84872035 eV
E0: -1915.83551089 eV
dE: 0.00002559861 eV
E-fermi: -0.311 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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