GENERAL INFO

Title: /M_Fe_N_din6_as/M_Fe_N_din6_as_c4_2346/Pt_Fe_N_din6_as_c4_2346 sc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/84048
Program: vasp 5.4.4
Author: Minotaki, Maria
Formula: C66FeN2Pt
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
NELECT: 292.0000
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
Pt 10.000
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: -635.33836850 eV
E0: -635.33806150 eV
E-fermi: -2.8537 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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