GENERAL INFO

Title: /Model_System/Frequences/PBE0 CO_molecule
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198372
Program: vasp 5.4.4
Author: Vidal López, Anna
Formula: CO
Calculation type: Frequencies
Functional: PBE0 AEXX=25%
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 10.0000
ENCUT: 500.00
EDIFF: 0.1E-04
POTIM: 0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 15.0
b = 15.0
c = 15.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
O 6.000
C 4.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -19.25887560 eV
E0: -19.25887560 eV
dE: 0.0008266955 eV
E-fermi: -10.2488 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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