GENERAL INFO

Title: /Cu/111/OH/B/freq freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113728
Program: vasp 5.4.4
Author: Panja, Suraj
Formula: HCu80O
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: 887.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 10.282675436
b = 10.282675435613555
c = 20.395769336
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Cu 11.000
O 6.000
H 1.000
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: -299.95838045 eV
E0: -299.95177010 eV
dE: 0.01858935 eV
E-fermi: 1.683 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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