GENERAL INFO

Title: /Surface/References/Molecules/Optimizations NH3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477150
Program: vasp 6.3.2
Author: Mates Torres, Eric
Formula: H3N
Calculation type: Single point
Functional: PBE
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: 8.0000
EDIFF:
POTIM: 0.0300

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 16.627662
b = 16.409596
c = 15.388297
α = 90.0
β = 90.0
γ = 90.0
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: -19.54907172 eV
E0: -19.54907172 eV
dE: 0.0000123816 eV
E-fermi: -5.8133 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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