/RPBE/Ag(111) Ag(111)

Title:	/RPBE/Ag(111) Ag(111)
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/114417
Program:	vasp 5.4.4
Author:	Loveday, Oliver
Formula:	Ag48
Calculation type:	Single point
Functional:	N/A
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.03
ISMEAR:	0
LDIPOL:	T
IDIPOL:	3
NELECT:	528.0000
ENCUT:	450.00
EDIFF:	0.1E-05
POTIM:	0.2500

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 10.15734
b = 10.157340454770875
c = 20.0
α = 90.0
β = 90.0
γ = 60.0

Nuclei charge


Ag	11.00

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-103.36429028	eV
E0:	-103.34786277	eV
E-fermi:	1.6192	eV

Eigenvalues

Spin alpha

Kpoint

Structure

Symmetry:

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