GENERAL INFO

Title: /fe_n3c1_o2/fe_n3c1_3/fe_n3c1_3_ho2/fe_n3c1_3_ho2_N1/sc sc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96024
Program: vasp 5.4.4
Author: Minotaki, Maria
Formula: C67FeN3O2
Calculation type: Single point
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
Multiplicity : 1.0000
NELECT: 303.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 14.801932335
b = 14.801932334569594
c = 19.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
C 4.000
N 5.000
Fe 8.000
O 6.000
O 6.000
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: -661.93001626 eV
E0: -661.92984477 eV
E-fermi: -2.8824 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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