GENERAL INFO

Title: /M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_g_v2/Pd_Fe_N_din4_x2_c2_g_v2 sc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/86151
Program: vasp 5.4.4
Author: Minotaki, Maria
Formula: C64FeN4Pd
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: 294.0000
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
Pd 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: -634.64916707 eV
E0: -634.64668317 eV
E-fermi: -2.6351 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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