GENERAL INFO

Title: /benchmark-solvation Cu(711)-1x4-CuOH-2-H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/41027
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: H5Cu64O3
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: 727.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 9.241100311
b = 10.25199985534145
c = 22.0
α = 90.0
β = 90.0
γ = 97.97
Nuclei charge
Cu 11.00
O 6.00
H 1.00
H 1.00
O 6.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 9.241100311
b = 10.25199985534145
c = 22.0
α = 90.0
β = 90.0
γ = 97.97
Nuclei charge
Cu 11.00
O 6.00
H 1.00
H 1.00
O 6.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 3 1
0 0 0

JOB |

Gibbs energy: -262.91984834 eV
E0: -262.91114502 eV
dE: 0.0007813534 eV
E-fermi: 0.1126 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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