/Model_System/Bader CO-Cu111

Title:	/Model_System/Bader CO-Cu111
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/198406
Program:	vasp 5.4.4
Author:	Vidal López, Anna
Formula:	CCu63O
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:	1
LDIPOL:	T
IDIPOL:	3
NELECT:	703.0000
ENCUT:	500.00
EDIFF:	0.1E-04
POTIM:	0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 7.71630275
b = 7.716302750180373
c = 42.600669625
α = 90.0
β = 90.0
γ = 60.0

Nuclei charge


Cu	11.000
O	6.000
C	4.000

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-44.53742879	eV
E0:	-44.51172125	eV
E-fermi:	-0.6661	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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Report data

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