/Surface/References/Surfaces/Optimizations (120)

Title:	/Surface/References/Surfaces/Optimizations (120)
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/477162
Program:	vasp 6.3.0
Author:	Mates Torres, Eric
Formula:	Mg48O96Si24
Calculation type:	Single point
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:	1056.0000
EDIFF:
POTIM:	0.0300

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 12.03036
b = 14.0301
c = 31.4948
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

JOB |

Gibbs energy:	-1150.41476204	eV
E0:	-1150.41476204	eV
dE:	0.00001494104	eV
E-fermi:	-2.7831	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

{ }

Report data

Creative Commons License

This HTML file

Creative Commons License