GENERAL INFO

Title: /Intermediates/Cu/110 C9H7N
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/77255
Program: vasp 5.4.4
Author: Morandi, Santiago
Formula: C9H7Cu72N
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: 840.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.900574292
b = 10.277160001
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.000
H 1.000
C 4.000
N 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.900574292
b = 10.277160001
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.000
H 1.000
C 4.000
N 5.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -367.63214768 eV
E0: -367.62541762 eV
dE: 0.0000654125 eV
E-fermi: 0.8326 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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