/intermediates-electric-field Cu(111)-6x6-CO3-E-n03

Title:	/intermediates-electric-field Cu(111)-6x6-CO3-E-n03
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/36806
Program:	vasp 5.4.4
Author:	Dattila, Federico
Formula:	CCu144O3
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:	T
IDIPOL:	3
NELECT:	1606.0000
ENCUT:	450.00
EDIFF:	0.1E-04
POTIM:	0.1500

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 15.415738438
b = 15.415738438515943
c = 21.0
α = 90.0
β = 90.0
γ = 60.0

Nuclei charge


Cu	11.00
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

2	2	1
0	0	0

JOB |

Gibbs energy:	-544.33827917	eV
E0:	-544.32192055	eV
dE:	0.000002028886	eV
E-fermi:	-0.0146	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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