GENERAL INFO

Title: /References NH3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95302
Program: vasp 5.4.4
Author: González Acosta, José Manuel
Formula: H3N
Calculation type: Geometry optimization
Functional: PBE
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: 8.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.475205659462205
b = 10.60363051114599
c = 9.686864775
α = 90.0
β = 90.0
γ = 91.52
Nuclei charge
N 5.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
Cell parameters:
a = 10.475205659462205
b = 10.60363051114599
c = 9.686864775
α = 90.0
β = 90.0
γ = 91.52
Nuclei charge
N 5.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.475205659462205
b = 10.60363051114599
c = 9.686864775
α = 90.0
β = 90.0
γ = 91.52
Nuclei charge
N 5.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -19.52900055 eV
E0: -19.52900055 eV
dE: -0.0001058139 eV
E-fermi: -5.8001 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Vibrational frequencies


Choose frequency:

Structure

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