GENERAL INFO

Title: /C-O-H-Cu-cluster/225-Wullf/facet2 CO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338435
Program: vasp 5.4.1
Author: Xuning, Wang
Formula: CCu225O
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: 2485.0000
ENCUT: 500.00
EDIFF: 0.1E-04
EDIFFG: -.2E-01
POTIM: 0.2000

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 35.0
b = 35.0
c = 35.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.000
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 35.0
b = 35.0
c = 35.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.000
C 4.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -667.47277693 eV
E0: -667.47729126 eV
dE: 0.00002316415 eV
E-fermi: -3.5386 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

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