GENERAL INFO

Title: /Surface/References/Molecules/Single_points NH3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477151
Program: vasp 6.4.3
Author: Mates Torres, Eric
Formula: H3N
Calculation type: Single point
Functional: HSE06 AEXX=25%
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 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: -24.20268294 eV
E0: -24.20268294 eV
E-fermi: -7.0255 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License