GENERAL INFO

Title: /Carbon_Nitride g-CN_4layers
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/40316
Program: vasp 5.4.4
Author: Nikačević, Pavle
Formula: C96N128
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: 3
NELECT: 1024.0000
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 = 28.000000001631676
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 = 14.090328167936283
b = 14.092234917421283
c = 28.458985780280603
α = 89.57
β = 89.51
γ = 60.05
Nuclei charge
C 4.000
N 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1900.39524768 eV
E0: -1900.39522285 eV
dE: 0.00005707185 eV
E-fermi: -0.6395 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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