GENERAL INFO

Title: /CO-frequencies frq-Cu(100)-c5sqrt2xsqrt2-6CO-2T4B-60ML
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27808
Program: vasp 5.4.4
Author: Dattila, Federico
Formula: C18Cu120O18
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: 1500.0000
ENCUT: 450.00
EDIFF: 0.1E-05
POTIM: 0.0200

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 18.167621978
b = 10.900573187
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
18.167621978 0.000000000 0.000000000
0.000000000 10.900573187 0.000000000
0.000000000 0.000000000 20.000000000
Nuclei charge
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

MOLECULAR INFO

Kpoint list

Scheme - Gamma

2 3 1
0 0 0

JOB |

Gibbs energy: -701.55571784 eV
E0: -701.53719511 eV
dE: -0.001469499 eV
E-fermi: -1.0597 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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