/freq/intermediates/Ag/CHF fcc

Title:	/freq/intermediates/Ag/CHF fcc
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/26456
Program:	vasp 5.4.4
Author:	Pablo-García, Sergio
Formula:	CHAg36F
Calculation type:	Frequencies
Functional:	PBE
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.10
ISMEAR:	1
LDIPOL:	T
IDIPOL:	3
NELECT:	408.0000
ENCUT:	450.00
EDIFF:	0.1E-04
POTIM:	0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 8.752505
b = 8.752505529942441
c = 22.146391
α = 90.0
β = 90.0
γ = 60.0

Nuclei charge


Ag	11.000
C	4.000
H	1.000
F	7.000

Coordinate type :Both Cartesian Fractional

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

MOLECULAR INFO

Kpoint list

Scheme - Gamma

1	1	1
0	0	0

JOB |

Gibbs energy:	-115.02320928	eV
E0:	-114.99712807	eV
dE:	0.003572925	eV
E-fermi:	0.6656	eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies

Choose frequency:

Structure

Symmetry:

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