GENERAL INFO

Title: /BM_dataset/polyurethanes/cu mol19
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/46313
Program: vasp 5.4.4
Author: Morandi, Santiago
Formula: C11H14Cu144N2O4
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: T
IDIPOL: 3
NELECT: 1676.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 15.147900581
b = 15.14790058198867
c = 21.184000015
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Cu 11.00
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 = 15.147900581
b = 15.14790058198867
c = 21.184000015
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Cu 11.00
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

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 3 1
0 0 0

JOB |

Gibbs energy: -711.39788073 eV
E0: -711.37304404 eV
dE: 0.00003847321 eV
E-fermi: 0.9512 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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