/Isobutene/Pd/111/9H C4H9T+HtoC4H10T

Title:	/Isobutene/Pd/111/9H C4H9T+HtoC4H10T
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/10236
Program:	vasp 5.4.4
Author:	Navarro-Ruiz, Javier: Cornu, Damien
Formula:	C4H17Pd45
Calculation type:	Frequencies
Functional:	PBE
Shell type:	Closed shell (ISPIN 1)
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 = 8.379213000000119
b = 8.379214703432655
c = 22.0
α = 90.0
β = 90.0
γ = 60.0

Nuclei charge


Pd	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:	-338.75071537	eV
E0:	-338.70155234	eV
dE:	0.0000271884	eV
E-fermi:	0.4907	eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies

Choose frequency:

Structure

Symmetry:

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