GENERAL INFO

Title: /*H*X Coadsorption/*H*I/44 h_x-coadsorption_i_44_cell_1h_fcc_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/491258
Program: vasp 6.4.2
Author: Brennan-Pollak, Conor: Fabregat-Santiago, Francisco: Segura-Sanchis, Elena: Mas-Marzá, Elena: Barrantes, MConsuelo: Fenoll Silvestre, Didac Armand: Garcia Melchor, Max: Solera-Rojas, Jose: Mejuto, Carmen
Formula: HCu64I3
Calculation type: Single point
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: 726.0000
EDIFF:
POTIM: 0.0200

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 10.364410710831562
b = 10.364412581405663
c = 21.209092
α = 86.5
β = 86.5
γ = 60.0
Nuclei charge
Cu 11.000
I 7.000
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

5 5 1
0 0 0

JOB |

Gibbs energy: -92.37972593 eV
E0: -92.37268801 eV
dE: -0.0002720207 eV
E-fermi: -1.1236 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Vibrational frequencies


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Structure

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