/Cu-CO2_111/Cu-CO2_111_strain0 1_CO2

Title:	/Cu-CO2_111/Cu-CO2_111_strain0 1_CO2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/215980
Program:	vasp 5.4.4
Author:	Yin, Jun
Formula:	CCu80O2
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:	0
LDIPOL:	F
IDIPOL:	0
NELECT:	896.0000
ENCUT:	450.00
EDIFF:	0.1E-04
POTIM:	0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 10.281000137
b = 10.281000137290448
c = 25.493099213
α = 90.0
β = 90.0
γ = 120.0

Nuclei charge


Cu	11.000
C	4.000
O	6.000

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-306.20094965	eV
E0:	-305.93640481	eV
E-fermi:	0.3337	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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Report data

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