GENERAL INFO

Title: /CO3_radical Au100-CO3rad_fix_3H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69183
Program: vasp 5.4.4
Author: Ibáñez-Alé, Enric
Formula: CH6Au160O6
Calculation type: Frequencies
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1806.0000
ENCUT: 450.00
EDIFF: 0.1E-05
POTIM: 0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 16.627483583
b = 16.627483583
c = 22.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Au 11.00
C 4.00
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

JOB |

Gibbs energy: -572.03406989 eV
E0: -572.02473867 eV
dE: -0.00049618 eV
E-fermi: 1.2896 eV

Eigenvalues

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Kpoint

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Kpoint

Magnetization

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Vibrational frequencies


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Structure

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