/RuO2_model/oer-1/OH/freq freq

Title:	/RuO2_model/oer-1/OH/freq freq
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/100655
Program:	vasp 5.4.4
Author:	Li, Lulu
Formula:	HO81Ru40
Calculation type:	Frequencies
Functional:	PBE
Shell type:	Open shell (ISPIN 2)
Temperature:	0.0 K
Pressure:	N/A N/A

SETTINGS

SIGMA:	0.05
ISMEAR:	0
LDIPOL:	T
IDIPOL:	3
NELECT:	807.0000
ENCUT:	500.00
EDIFF:	0.1E-05
POTIM:	0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 6.225999832
b = 12.736200333
c = 30.210599899
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


Ru	8.00
O	6.00
H	1.00

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-905.38147488	eV
E0:	-905.33759657	eV
dE:	3.995848	eV
E-fermi:	1.2759	eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Vibrational frequencies

Choose frequency:

Structure

Symmetry:

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