/RPBE/Ni(111) O(ads)

Title:	/RPBE/Ni(111) O(ads)
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/114421
Program:	vasp 5.4.4
Author:	Loveday, Oliver
Formula:	Ni48O
Calculation type:	Single point
Functional:	N/A
Shell type:	Open shell (ISPIN 2)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.10
ISMEAR:	1
LDIPOL:	T
IDIPOL:	3
NELECT:	486.0000
ENCUT:	450.00
EDIFF:	0.1E-04
POTIM:	0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 8.617895
b = 8.617895252470872
c = 20.0
α = 90.0
β = 90.0
γ = 60.0

Nuclei charge


Ni	10.00
O	6.00

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-235.57751218	eV
E0:	-235.56704739	eV
E-fermi:	0.9929	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

Symmetry:

{ }

Report data

Creative Commons License

This HTML file

Creative Commons License