GENERAL INFO

Title: Mg_BCN
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8703
Program: vasp 5.4.4
Author: Fako, Edvin
Formula: C96MgN128
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1026.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.3000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.258813446826691
b = 14.258621460454432
c = 25.000000032257006
α = 90.0
β = 90.0
γ = 59.98
Nuclei charge
N 5.000
C 4.000
Mg 2.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 14.258813446826691
b = 14.258621460454432
c = 25.000000032257006
α = 90.0
β = 90.0
γ = 59.98
Nuclei charge
N 5.000
C 4.000
Mg 2.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1907.85485254 eV
E0: -1907.83846914 eV
dE: 0.000008388442 eV
E-fermi: -0.2578 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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