/Ce2O3_AF HSE03_Ce2O3_AF

Title:	/Ce2O3_AF HSE03_Ce2O3_AF
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/197736
Program:	vasp 6.0.8
Author:	Schäfer, Tobias
Formula:	Ce2O3
Calculation type:	Single point
Functional:	HSE03 AEXX=25%
Shell type:	Open shell (ISPIN 2)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.05
ISMEAR:	0
LDIPOL:	F
IDIPOL:	0
Multiplicity :	0.0000
NELECT:	42.0000
ENCUT:	830.00
EDIFF:	0.1E-06
POTIM:	0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 3.89
b = 3.8900000002412174
c = 6.06
α = 90.0
β = 90.0
γ = 120.0

Nuclei charge


Ce	12.000
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

6

6

4

JOB |

Gibbs energy:	-53.13173219	eV
E0:	-53.13173219	eV
E-fermi:	7.2422	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

DOS

Magnetization

Images :

Structure

Symmetry:

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