/freq/intermediates/Co/CI top

Title:	/freq/intermediates/Co/CI top
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26647
Program:	vasp 5.4.4
Author:	Pablo-García, Sergio
Formula:	CCo36I
Calculation type:	Frequencies
Functional:	PBE
Shell type:	Open shell (ISPIN 2)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.10
ISMEAR:	1
LDIPOL:	T
IDIPOL:	3
NELECT:	335.0000
ENCUT:	450.00
EDIFF:	0.1E-04
POTIM:	0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 7.502783
b = 7.502782163629769
c = 21.021739
α = 90.0
β = 90.0
γ = 60.0

Nuclei charge


Co	9.000
C	4.000
I	7.000

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:	-254.49737250	eV
E0:	-254.49423496	eV
dE:	-0.001552259	eV
E-fermi:	1.6613	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Vibrational frequencies

Choose frequency:

Structure

Symmetry:

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