GENERAL INFO

Title: /Model_System/Frequences/BEEF_vdW H+Model1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198363
Program: vasp 5.4.4
Author: Vidal López, Anna
Formula: C9HCuMo18
Calculation type: Frequencies
Functional: N/A
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 156.0000
ENCUT: 500.00
EDIFF: 0.1E-05
POTIM: 0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 9.102
b = 9.101999999786992
c = 14.3867
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Mo 6.000
C 4.000
Cu 11.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -198.06813234 eV
E0: -198.04360409 eV
dE: 0.0001462277 eV
E-fermi: -0.6292 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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