/BEEF-vdW/Ni(110) H(ads)

Title:	/BEEF-vdW/Ni(110) H(ads)
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/114435
Program:	vasp 5.3.5
Author:	Loveday, Oliver
Formula:	HNi84
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:	841.0000
ENCUT:	450.00
EDIFF:	0.1E-04
POTIM:	0.1000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 10.554
b = 9.950407
c = 17.462805
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


Ni	10.00
H	1.00

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-186.51667774	eV
E0:	-186.51806131	eV
E-fermi:	2.2133	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

Symmetry:

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