GENERAL INFO

Title: /Graphitic_Carbon_Nitride g-CN_geometry_optimization
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36546
Program: vasp 5.4.4
Author: Nikačević, Pavle
Formula: C24N32
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: 256.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.209827162242549
b = 14.212355115608084
c = 20.00000000228435
α = 90.0
β = 90.0
γ = 59.97
Nuclei charge
C 4.000
N 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 14.274045392252168
b = 14.27410705988395
c = 19.818873178822106
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
C 4.000
N 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

2 2 1
0 0 0

JOB |

Gibbs energy: -471.11079753 eV
E0: -471.11079753 eV
dE: 0.00001016405 eV
E-fermi: -3.4039 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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