/Au_proj_VASP/AuRb/bridge bridge

Title:	/Au_proj_VASP/AuRb/bridge bridge
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/113855
Program:	vasp 6.4.2
Author:	Benzidi, Hind
Formula:	Au64Rb
Calculation type:	Single point
Functional:	N/A
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
NELECT:	713.0000
EDIFF:
POTIM:	0.0100

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 11.798185349
b = 11.798185348064651
c = 37.224884033
α = 90.0
β = 90.0
γ = 120.0

Nuclei charge


Au	11.000
Rb	9.000

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-224.34792741	eV
E0:	-224.31563296	eV
E-fermi:	-1.546	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

Symmetry:

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