GENERAL INFO

Title: /gas_phase/N2 N2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/61367
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: N2
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 10.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 15.0
b = 16.0
c = 17.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
N 5.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 15.0
b = 16.0
c = 17.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
N 5.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -16.62764134 eV
E0: -16.62764134 eV
dE: 0.1954422 eV
E-fermi: -9.9176 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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