/1butene/Ni/100/8H C4H9TtoC4H10T

Title:	/1butene/Ni/100/8H C4H9TtoC4H10T
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/10483
Program:	vasp 5.4.4
Author:	Navarro-Ruiz, Javier: Cornu, Damien
Formula:	C4H16Ni40
Calculation type:	Frequencies
Functional:	N/A
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:	432.0000
ENCUT:	400.00
EDIFF:	0.1E-06
POTIM:	0.0200
LVDW:	T
VDW VERSION:	D 2

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 7.03
b = 7.03
c = 17.82002535
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


Ni	10.000
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:	-300.54738486	eV
E0:	-300.53268482	eV
dE:	-0.001364272	eV
E-fermi:	3.1198	eV

Eigenvalues

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Kpoint

Spin beta

Kpoint

Vibrational frequencies

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Structure

Symmetry:

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