GENERAL INFO

Title: CNhept2x2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18087
Program: vasp 5.3.5
Author: Fako, Edvin
Formula: C96N128
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: 2
LDIPOL: T
IDIPOL: 3
NELECT: 1024.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-02
POTIM: 0.0500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.246923060334597
b = 14.25031589897755
c = 21.940958
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
N 5.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 14.246923060334597
b = 14.25031589897755
c = 21.940958
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
N 5.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - MP

3 3 1
0 0 0

JOB |

Gibbs energy: -1899.53672755 eV
E0: -1899.53672755 eV
dE: 0.0005341321 eV
E-fermi: -0.1887 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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