GENERAL INFO

Title: /BM_dataset/polyurethanes/gas mol17
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43405
Program: vasp 5.4.4
Author: Morandi, Santiago
Formula: C9H12N2O2
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 70.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 20.0
b = 21.0
c = 22.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
O 6.00
C 4.00
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 = 21.0
c = 22.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
O 6.00
C 4.00
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: -156.61705379 eV
E0: -156.61705379 eV
dE: 0.0001031235 eV
E-fermi: -4.4888 eV

Eigenvalues

Spin alpha

Kpoint

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License