/Vibrational-modes freq-CO3-6

Title:	/Vibrational-modes freq-CO3-6
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/27007
Program:	vasp 5.4.4
Author:	Dattila, Federico
Formula:	CCu288O130
Calculation type:	Frequencies
Functional:	PBE
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.03
ISMEAR:	0
LDIPOL:	T
IDIPOL:	3
NELECT:	3952.0000
ENCUT:	450.00
EDIFF:	0.1E-05
POTIM:	0.0200

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 21.114392379
b = 21.114392379021456
c = 23.685899735
α = 90.0
β = 90.0
γ = 120.0

Nuclei charge


Cu	11.00
O	6.00
C	4.00
O	6.00

Coordinate type :Both Cartesian Fractional

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

MOLECULAR INFO

Kpoint list

Scheme - Gamma

1	1	1
0	0	0

JOB |

Gibbs energy:	-1864.04360474	eV
E0:	-1864.03986052	eV
dE:	-0.0004787524	eV
E-fermi:	-0.5291	eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies

Choose frequency:

Structure

Symmetry:

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