GENERAL INFO

Title: /water_oxidation_intermediates/011/hydrated -1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/29161
Program: vasp 5.4.4
Author: Nikačević, Pavle
Formula: H7Bi24O99V24
Calculation type: Frequencies
Functional: PBEsol
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.02
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1417.0000
ENCUT: 500.00
EDIFF: 0.1E-04
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 10.21339989
b = 12.63399982805397
c = 27.84259987
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Bi 21.000
V 13.000
O 6.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1092.56450682 eV
E0: -1092.55893311 eV
dE: -0.0001644537 eV
E-fermi: 1.8186 eV

Eigenvalues

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Kpoint

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Kpoint

Magnetization

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Vibrational frequencies


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Structure

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