GENERAL INFO

Title: /Carbon_Nitride melon-2D
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53390
Program: vasp 6.1.0
Author: Nikačević, Pavle
Formula: C72H30N102O6
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: F
IDIPOL: 0
NELECT: 864.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 46.05825310253795
b = 25.55730278111887
c = 11.409965071000858
α = 90.24
β = 90.37
γ = 83.75
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
Cell parameters:
a = 46.05825310253795
b = 25.55730278111887
c = 11.409965071000858
α = 90.24
β = 90.37
γ = 83.75
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 = 46.49086001073931
b = 25.530639817472967
c = 11.314884192048067
α = 90.13
β = 90.4
γ = 83.78
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: -1656.83892032 eV
E0: -1656.83892032 eV
dE: 0.0001017897 eV
E-fermi: -4.4984 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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