GENERAL INFO

Title: /surface_coverage/zn/oh/2/frequency frequency
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313651
Program: vasp 5.4.4
Author: Ciotti, Anna
Formula: H2O2Zn16
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: 206.0000
ENCUT: 500.00
EDIFF: 0.1E-05
POTIM: 0.0200

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 5.415327578
b = 5.604156735476685
c = 21.807541296
α = 90.0
β = 90.0
γ = 104.99
Nuclei charge
H 1.000
O 6.000
Zn 12.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

5 5 1
0 0 0

JOB |

Gibbs energy: 16.30253503 eV
E0: 16.30618695 eV
dE: -0.0005823809 eV
E-fermi: -1.074 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Vibrational frequencies


Choose frequency:

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License