GENERAL INFO

Title: Odes-CuₘOₙ-site-10-sol-on
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/24393
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: Cu444O56
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: F
IDIPOL: 0
NELECT: 5220.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.1E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 22.250701843
b = 22.250701842688315
c = 24.380500822
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Cu 11.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 22.250701843
b = 22.250701842688315
c = 24.380500822
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Cu 11.000
O 6.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

1 1 1
0 0 0

JOB |

Gibbs energy: -1918.05247166 eV
E0: -1918.02389901 eV
E-fermi: 0.0606 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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