/100/nd/pris/surface hse_sp

Title:	/100/nd/pris/surface hse_sp
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/59665
Program:	vasp 6.3.0
Author:	Geiger, Julian
Formula:	Ce36O72
Calculation type:	Single point
Functional:	HSE03 AEXX=13%
Shell type:	Open shell (ISPIN 2)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.05
ISMEAR:	0
LDIPOL:	T
IDIPOL:	3
NELECT:	864.0000
EDIFF:
POTIM:	0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 11.6487
b = 11.6487
c = 25.9826
α = 90.0
β = 90.0
γ = 90.0

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

1	1	1
0	0	0

JOB |

Gibbs energy:	-1005.13075835	eV
E0:	-1005.13075835	eV
E-fermi:	-1.4655	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Structure

Symmetry:

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