GENERAL INFO

Title: CuCl2-keto4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/52410
Program: vasp 5.4.4
Author: Ruiz, Andrea
Formula: C206H4Cl2CuO4
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: 877.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: 0.1E-03
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 14.80193
b = 14.801934747302461
c = 19.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
C 4.000
O 6.000
H 1.000
Cu 11.000
Cl 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 14.80193
b = 14.801934747302461
c = 19.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
C 4.000
O 6.000
H 1.000
Cu 11.000
Cl 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1957.66766336 eV
E0: -1957.65859838 eV
dE: 0.00004619659 eV
E-fermi: 0.0087 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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