GENERAL INFO

Title: /Reaction_pathways Cu211_Cl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/52257
Program: vasp 5.4.4
Author: Ibáñez-Alé, Enric
Formula: ClCu39
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: 436.0000
ENCUT: 450.00
EDIFF: 0.1E-03
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 6.260799885
b = 7.667999983
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.00
Cl 7.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 6.260799885
b = 7.667999983
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.00
Cl 7.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -143.23370442 eV
E0: -143.22815345 eV
dE: 0.0005044504 eV
E-fermi: 1.5067 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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