GENERAL INFO

Title: /au_metal_electrode/first_pcet/at_C/frequency frequency
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313320
Program: vasp 5.4.4
Author: Ciotti, Anna
Formula: C8H14Au96O
Calculation type: Frequencies
Functional: N/A
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: F
IDIPOL: 0
NELECT: 1108.0000
ENCUT: 500.00
EDIFF: 0.1E-05
POTIM: 0.0200

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 17.938200070556242
b = 11.95879795166454
c = 24.471748
α = 86.5
β = 86.5
γ = 60.0
Nuclei charge
Au 11.000
C 4.000
H 1.000
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

3 5 1
0 0 0

JOB |

Gibbs energy: -272.07963398 eV
E0: -272.08899933 eV
dE: -0.01252227 eV
E-fermi: -1.2185 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Vibrational frequencies


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Structure

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