/CoSbO4 CoSbO4_defect

Title:	/CoSbO4 CoSbO4_defect
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/65388
Program:	vasp 6.3.0
Author:	Benzidi, Hind
Formula:	Co2O12Sb4
Calculation type:	Single point
Functional:	N/A
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.20
ISMEAR:	1
LDIPOL:	F
IDIPOL:	0
NELECT:	110.0000
EDIFF:
POTIM:	0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 4.657205105
b = 4.657205105
c = 18.645675659
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


Co	9.000
Sb	5.000
O	6.000

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-109.77748088	eV
E0:	-109.77315040	eV
E-fermi:	0.2	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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