/Isobutene/Ni/111/9H C4H8toC4H9T

Title:	/Isobutene/Ni/111/9H C4H8toC4H9T
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/10275
Program:	vasp 5.4.4
Author:	Navarro-Ruiz, Javier: Cornu, Damien
Formula:	C4H17Ni45
Calculation type:	Frequencies
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:	483.0000
ENCUT:	400.00
EDIFF:	0.1E-06
POTIM:	0.0100

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


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

Nuclei charge


Ni	10.000
C	4.000
H	1.000

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:	-346.87410714	eV
E0:	-346.84339640	eV
dE:	-0.0000526261	eV
E-fermi:	1.2118	eV

Eigenvalues

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Kpoint

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Kpoint

Vibrational frequencies

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Structure

Symmetry:

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