/Cu/100/OH/H/freq freq

Title:	/Cu/100/OH/H/freq freq
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/113735
Program:	vasp 5.4.4
Author:	Panja, Suraj
Formula:	HCu36O
Calculation type:	Frequencies
Functional:	PBE
Shell type:	Closed shell (ISPIN 1)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.03
ISMEAR:	0
LDIPOL:	T
IDIPOL:	3
NELECT:	403.0000
ENCUT:	450.00
EDIFF:	0.1E-04
POTIM:	0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 7.707869214
b = 7.707869214
c = 18.0
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


Cu	11.000
O	6.000
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

3	3	1
0	0	0

JOB |

Gibbs energy:	-137.05810252	eV
E0:	-137.05110018	eV
dE:	-0.0004658223	eV
E-fermi:	0.6141	eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies

Choose frequency:

Structure

Symmetry:

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