(1,2,0)_1

Title:	(1,2,0)_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/311842
Program:	vasp 6.3.0
Author:	Mates Torres, Eric
Formula:	Mg24O48Si12
Calculation type:	N/A
Functional:	PBE
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.05
ISMEAR:	0
LDIPOL:	F
IDIPOL:	0
NELECT:	528.0000
EDIFF:
EDIFFG:
POTIM:	0.0300

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 10.2581176
b = 11.3109688
c = 25.4710197
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


Mg	8.000
O	6.000
Si	4.000

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:	-563.29267728	eV
E0:	-563.29267728	eV
dE:	0.0001581057	eV
E-fermi:	-2.7657	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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