/1butyne/Pt/100/1H C4H6toC4H7NT

Title:	/1butyne/Pt/100/1H C4H6toC4H7NT
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/10539
Program:	vasp 5.4.4
Author:	Navarro-Ruiz, Javier: Cornu, Damien
Formula:	C4H7Pt40
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:	423.0000
ENCUT:	400.00
EDIFF:	0.1E-06
POTIM:	0.0100

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 7.95
b = 7.95
c = 20.152091
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


H	1.000
C	4.000
Pt	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:	-304.06603358	eV
E0:	-304.04533399	eV
dE:	0.00006185395	eV
E-fermi:	1.2946	eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies

Choose frequency:

Structure

Symmetry:

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