/Surfaces Ni111-1H

Title:	/Surfaces Ni111-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/10717
Program:	vasp 5.3.5
Author:	Navarro-Ruiz, Javier: Cornu, Damien
Formula:	HNi45
Calculation type:	Geometry optimization
Functional:	PBE
Shell type:	Open shell (ISPIN 2)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.20
ISMEAR:	1
LDIPOL:	T
IDIPOL:	3
NELECT:	451.0000
ENCUT:	400.00
EDIFF:	0.1E-05
EDIFFG:	-.2E-01
POTIM:	0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:


a = 7.409558
b = 7.409544576375798
c = 19.454088
α = 90.0
β = 90.0
γ = 60.0

Nuclei charge


H	1.000
Ni	10.000

Coordinate type :Both Cartesian Fractional

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

Final geometry

Cell parameters:


a = 7.409558
b = 7.409544576375798
c = 19.454088
α = 90.0
β = 90.0
γ = 60.0

Nuclei charge


H	1.000
Ni	10.000

Coordinate type :Both Cartesian Fractional

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

MOLECULAR INFO

Kpoint list

Scheme - Gamma

5	5	1
0.	0.	0.

JOB |

Gibbs energy:	-250.20673957	eV
E0:	-250.18525787	eV
dE:	0.00050432	eV
E-fermi:	0.2281	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Structure

Symmetry:

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