/DOS Fe(110)-(3x3)-CO2-DOS

Title:	/DOS Fe(110)-(3x3)-CO2-DOS
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/97267
Program:	vasp 5.4.4
Author:	Dattila, Federico
Formula:	CFe36O2
Calculation type:	Single point
Functional:	PBE
Shell type:	Open shell (ISPIN 2)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.03
ISMEAR:	-5
LDIPOL:	T
IDIPOL:	3
NELECT:	304.0000
ENCUT:	450.00
EDIFF:	0.1E-04
POTIM:	0.1500

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 8.61
b = 7.45647872657081
c = 20.0
α = 90.0
β = 90.0
γ = 54.74

Nuclei charge


Fe	8.00
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

4	5	1
0	0	0

JOB |

Gibbs energy:	-308.96929198	eV
E0:	-308.96929198	eV
dE:	0.000002432847	eV
E-fermi:	-0.3884	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

Symmetry:

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Report data

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