/CO2-activation CO2-activation-0-electron-angle-150-degrees

Title:	/CO2-activation CO2-activation-0-electron-angle-150-degrees
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/32085
Program:	vasp 5.4.4
Author:	Dattila, Federico
Formula:	CO2
Calculation type:	Single point
Functional:	PBE
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.03
ISMEAR:	0
LDIPOL:	F
IDIPOL:	0
NELECT:	16.0000
ENCUT:	450.00
EDIFF:	0.1E-04
POTIM:	0.0500

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 15.0
b = 15.0
c = 15.0
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


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:	-22.32051682	eV
E0:	-22.32051682	eV
dE:	5.499669E-8	eV
E-fermi:	-8.5797	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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Report data

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