/Vibrational_frequencies/molecules CO2

Title:	/Vibrational_frequencies/molecules CO2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/53698
Program:	vasp 6.1.0
Author:	Nikačević, Pavle
Formula:	CO2
Calculation type:	Frequencies
Functional:	N/A
Shell type:	Open shell (ISPIN 2)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.03
ISMEAR:	0
LDIPOL:	F
IDIPOL:	0
NELECT:	16.0000
ENCUT:	450.00
EDIFF:	0.1E-05
POTIM:	0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 15.0
b = 16.0
c = 17.0
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


C	4.000
O	6.000

Coordinate type :Both Cartesian Fractional

		Cartesian coordinates			Fractional coordinates			Pseudopotential
		x	y	z	u	v	w	Pseudopotential

JOB |

Gibbs energy:	-22.96030928	eV
E0:	-22.96030928	eV
dE:	-0.001407272	eV
E-fermi:	-8.8164	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Vibrational frequencies

Choose frequency:

Structure

Symmetry:

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