GENERAL INFO

Title: CuCl-edge-co-C2H2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53688
Program: vasp 5.4.4
Author: Ruiz, Andrea
Formula: C248H2ClCuO12
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1084.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 7.4058
b = 26.8712
c = 22.68607
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.000
O 6.000
Cu 11.000
Cl 7.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 7.4058
b = 26.8712
c = 22.68607
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
C 4.000
O 6.000
Cu 11.000
Cl 7.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -2383.54654635 eV
E0: -2383.52849602 eV
dE: 0.00001620534 eV
E-fermi: -0.4997 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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