GENERAL INFO

Title: /solvation/no_solvent nh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/12791
Program: vasp 5.3.3
Author: Li, Qiang
Formula: H3N
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.01
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 8.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.0
b = 12.0
c = 12.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
N 5.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 12.0
b = 12.0
c = 12.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
N 5.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -19.53746114 eV
E0: -19.53746114 eV
E-fermi: -5.992 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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