XPS-6L-ox-O-1s-489

Title:	XPS-6L-ox-O-1s-489
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/24578
Program:	vasp 5.4.4
Author:	Dattila, Federico
Formula:	Cu444O54
Calculation type:	Single point
Functional:	PBE
Shell type:	Open shell (ISPIN 2)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.03
ISMEAR:	0
LDIPOL:	F
IDIPOL:	0
NELECT:	5209.0000
ENCUT:	450.00
EDIFF:	0.1E-04
POTIM:	0.1500

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 22.250701843
b = 22.250701842688315
c = 24.380500822
α = 90.0
β = 90.0
γ = 120.0

Nuclei charge


Cu	11.000
O	6.000
O	6.000

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:	-2040.18353693	eV
E0:	-2040.15001873	eV
E-fermi:	-0.1095	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

Symmetry:

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Report data

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