/Deacon/V transition

Title:	/Deacon/V transition
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/5204
Program:	vasp 5.3.3
Author:	Higham, Michael
Formula:	HO81Ru40
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:	2
LDIPOL:	T
IDIPOL:	3
NELECT:	807.0000
ENCUT:	450.00
EDIFF:	0.1E-04
POTIM:	0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:


a = 12.475199699
b = 6.39260006
c = 30.269300461
α = 90.0
β = 90.0
γ = 90.0

Nuclei charge


Ru	8.000
O	6.000
H	1.000

Coordinate type :Both Cartesian Fractional

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

JOB |

Gibbs energy:	-889.30263811	eV
E0:	-889.29795827	eV
dE:	-0.00008746781	eV
E-fermi:	0.7488	eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies

Choose frequency:

Structure

Symmetry:

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