GENERAL INFO

Title: /O-Cl_stability Cu80O37Cl3-05
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/52165
Program: vasp 5.4.1
Author: Ibáñez-Alé, Enric
Formula: Cl3Cu80O37
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 1123.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.155429717
b = 12.155429716890046
c = 22.26699603
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Cu 11.000
O 6.000
Cl 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
Cell parameters:
a = 12.155429717
b = 12.155429716890046
c = 22.26699603
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Cu 11.000
O 6.000
Cl 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 12.155429717
b = 12.155429716890046
c = 22.26699603
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Cu 11.000
O 6.000
Cl 7.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -521.71420046 eV
E0: -521.68231063 eV
dE: -0.1284452 eV
E-fermi: 0.8191 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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