GENERAL INFO

Title: /O-Cl_stability Cu80O22H1Cl1-01
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/52194
Program: vasp 5.4.1
Author: Ibáñez-Alé, Enric
Formula: HClCu80O22
Calculation type: Geometry optimization
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1020.0000
ENCUT: 450.00
EDIFF: 0.1E-02
EDIFFG: -.3E-01
POTIM: 0.0190

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.155429717
b = 12.155429716890046
c = 22.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Cu 11.000
O 6.000
Cl 7.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 12.155429717
b = 12.155429716890046
c = 22.0
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Cu 11.000
O 6.000
Cl 7.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -414.46005174 eV
E0: -414.42255745 eV
dE: 0.0008081207 eV
E-fermi: 0.3069 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

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