GENERAL INFO

Title: /Cl_stability Cu100_1Cl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/52359
Program: vasp 5.4.4
Author: Ibáñez-Alé, Enric
Formula: ClCu90
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 2
LDIPOL: T
IDIPOL: 3
NELECT: 997.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.900573187
b = 10.900573187
c = 30.0
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 = 10.900573187
b = 10.900573187
c = 30.0
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: -324.42341367 eV
E0: -324.41434050 eV
dE: 0.001437554 eV
E-fermi: -0.8164 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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