GENERAL INFO

Title: /Cu/100/CO/B/freq freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113733
Program: vasp 5.4.4
Author: Panja, Suraj
Formula: CCu90O
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: 1000.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 10.9064243
b = 10.9064243
c = 19.27
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.000
O 6.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 3 1
0 0 0

JOB |

Gibbs energy: -336.26250637 eV
E0: -336.25288709 eV
dE: -0.0002258997 eV
E-fermi: 1.2091 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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