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
Lattice vectors
12.475199699 0.000000000 0.000000000
0.000000000 6.392600060 0.000000000
0.000000000 0.000000000 30.269300461
Nuclei charge

Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z x y z
x y z Basis

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

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