GENERAL INFO

Title: /Cu/Adatom/OH_non_CO OH_3_non_CO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114291
Program: vasp 5.4.4
Author: Panja, Suraj
Formula: C14HCu73O15
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: 950.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 10.89
b = 10.89
c = 25.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.00
C 4.00
O 6.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 10.89
b = 10.89
c = 25.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.00
C 4.00
O 6.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -482.86077703 eV
E0: -482.85360269 eV
dE: -0.002455176 eV
E-fermi: -0.5532 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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