GENERAL INFO

Title: /CO-frequencies frq-Cu(100)-8x2-14CO-8T6B-88ML
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29119
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: C14Cu64O14
Calculation type: Frequencies
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: 844.0000
ENCUT: 450.00
EDIFF: 0.1E-05
POTIM: 0.0200

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 20.554317918
b = 5.138579479
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.00
C 4.00
O 6.00
C 4.00
O 6.00
C 4.00
O 6.00
C 4.00
O
C
O
C
O
C
O
C
O
C
O
C
O
C
O
C
O
C
O
C
O
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

2 6 1
0 0 0

JOB |

Gibbs energy: -440.86437580 eV
E0: -440.85809034 eV
dE: -0.001419959 eV
E-fermi: -0.7311 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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