/CO3_radical Au111-CO3rad_fix

Title:	/CO3_radical Au111-CO3rad_fix
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/69180
Program:	vasp 5.4.4
Author:	Ibáñez-Alé, Enric
Formula:	CAu180O3
Calculation type:	Frequencies
Functional:	PBE
Shell type:	Open shell (ISPIN 2)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.03
ISMEAR:	0
LDIPOL:	T
IDIPOL:	3
NELECT:	2002.0000
ENCUT:	450.00
EDIFF:	0.1E-05
POTIM:	0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 17.636109593
b = 17.63610959371381
c = 21.599882123
α = 90.0
β = 90.0
γ = 60.0

Nuclei charge


Au	11.00
C	4.00
O	6.00

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-599.28311364	eV
E0:	-599.25834212	eV
dE:	-0.0003767401	eV
E-fermi:	2.2999	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Vibrational frequencies

Choose frequency:

Structure

Symmetry:

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