/CO2-activation CO2-activation-Nd-angle-130-degrees

Title:	/CO2-activation CO2-activation-Nd-angle-130-degrees
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/32094
Program:	vasp 5.4.4
Author:	Dattila, Federico
Formula:	CNdO2
Calculation type:	Single point
Functional:	PBE+U
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:	27.0000
ENCUT:	450.00
EDIFF:	0.1E-04
POTIM:	0.0500
LDAUL:	-1 -1 3
LDAUU:	0.0 0.0 6.76
LDAUJ:	0.0 0.0 0.76

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
Nd	11.00

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:	-22.91884794	eV
E0:	-22.91038509	eV
dE:	1.414492E-7	eV
E-fermi:	-3.5313	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

{ }

Report data

Creative Commons License

This HTML file

Creative Commons License