/Adsorptions/FF frq-FF-Ag-4S

Title:	/Adsorptions/FF frq-FF-Ag-4S
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/116283
Program:	vasp 5.4.4
Author:	Morales-Vidal, Jordi
Formula:	C5H4Ag64O2S4
Calculation type:	Frequencies
Functional:	PBE
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.05
ISMEAR:	0
LDIPOL:	T
IDIPOL:	3
NELECT:	764.0000
ENCUT:	450.00
EDIFF:	0.1E-04
POTIM:	0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 11.608873
b = 11.608872812953761
c = 22.108954
α = 90.0
β = 90.0
γ = 120.0

Nuclei charge


Ag	11.000
C	4.000
H	1.000
O	6.000
S	6.000

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-278.56156532	eV
E0:	-278.55043903	eV
dE:	-0.00762788	eV
E-fermi:	1.4378	eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies

Choose frequency:

Structure

Symmetry:

{ }

Report data

Creative Commons License

This HTML file

Creative Commons License