GENERAL INFO

Title: /adsorbates Propan-2-imine
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100744
Program: vasp 5.4.4
Author: Van Hout, Thomas
Formula: C3H7N
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 24.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.1E-01
POTIM: 0.1000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 20.0
b = 20.0
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.00
H 1.00
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 = 20.0
b = 20.0
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.00
H 1.00
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: -61.08655808 eV
E0: -61.08655808 eV
dE: 0.00001956386 eV
E-fermi: -4.9336 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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