/XPS XPS-Cu(111)-3Sn-Sn-3d

Title:	/XPS XPS-Cu(111)-3Sn-Sn-3d
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/30956
Program:	vasp 5.4.4
Author:	Dattila, Federico
Formula:	Cu51Sn3
Calculation type:	Single point
Functional:	PBE
Shell type:	Open shell (ISPIN 2)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.03
ISMEAR:	0
LDIPOL:	F
IDIPOL:	0
NELECT:	574.0000
ENCUT:	450.00
EDIFF:	0.1E-04
POTIM:	0.1500

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 7.707869219
b = 7.707869219507971
c = 22.0
α = 90.0
β = 90.0
γ = 60.0

Nuclei charge


Cu	11.000
Cu	11.000
Sn	4.000
Sn	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

4	4	1
0	0	0

JOB |

Gibbs energy:	-149.85108967	eV
E0:	-149.84462305	eV
E-fermi:	2.6299	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

Symmetry:

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Report data

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