Cu_CeO2(100)_19_atomic_layers

Title:	Cu_CeO2(100)_19_atomic_layers
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407401
Program:	vasp 6.2.1
Author:	Tangpakonsab, Parinya
Formula:	Ce36CuO72
Calculation type:	Single point
Functional:	PBE+U
Shell type:	Open shell (ISPIN 2)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.20
ISMEAR:	0
LDIPOL:	T
IDIPOL:	3
NELECT:	875.0000
EDIFF:
POTIM:	0.5000
LDAUL:
LDAUU:
LDAUJ:

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 10.91242218
b = 5.45621109
c = 36.552950718
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


Ce	12.000
O	6.000
Cu	11.000

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-895.88990695	eV
E0:	-895.88985050	eV
dE:	0.000754843	eV
E-fermi:	2.8551	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

Symmetry:

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