GENERAL INFO

Title: /C-O-H-Cu-cluster/79-Wullf/facet CHO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338523
Program: vasp 5.4.1
Author: Xuning, Wang
Formula: CHCu79O
Calculation type: Geometry optimization
Functional: rPBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 880.0000
ENCUT: 500.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 25.0
b = 25.0
c = 25.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.000
C 4.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 25.0
b = 25.0
c = 25.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.000
C 4.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -234.27825911 eV
E0: -234.28723891 eV
E-fermi: -3.553 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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