/freq/intermediates/Co/CF hcp

Title:	/freq/intermediates/Co/CF hcp
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26661
Program:	vasp 5.4.4
Author:	Pablo-García, Sergio
Formula:	CCo36F
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
F	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:	-258.54342648	eV
E0:	-258.55615708	eV
dE:	0.004062328	eV
E-fermi:	0.998	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Vibrational frequencies

Choose frequency:

Structure

Symmetry:

{ }

Report data

Creative Commons License

This HTML file

Creative Commons License