GENERAL INFO

Title: /Stacking_modes ABA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108945
Program: vasp 5.4.4
Author: González Acosta, José Manuel
Formula: C48N36Pd3
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: 402.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.551767198197274
b = 10.551950079235745
c = 10.40081005
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.000
N 5.000
Pd 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.551767198197274
b = 10.551950079235745
c = 10.40081005
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.000
N 5.000
Pd 10.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -746.60236770 eV
E0: -746.60236200 eV
dE: 0.0004233366 eV
E-fermi: 0.8156 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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