GENERAL INFO

Title: /Carbon_Nitride s-melon-2D
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/48747
Program: vasp 5.4.4
Author: Nikačević, Pavle
Formula: C12H5N17O
Calculation type: Geometry optimization
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 1
NELECT: 144.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 26.000000000721464
b = 14.274019373407613
c = 19.818873178822106
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.000
N 5.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 26.000000000721464
b = 14.274019373407613
c = 19.818873178822106
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.000
N 5.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -273.79185980 eV
E0: -273.79185980 eV
dE: 0.00002013757 eV
E-fermi: -5.2979 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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