GENERAL INFO

Title: /RuO2_Ce_model/Ov_deplete/vac_5/mannual_vac_6/vac6_5/vac7_6/vac8_1/oer/1_aem/H2O_1/freq freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100677
Program: vasp 5.4.4
Author: Li, Lulu
Formula: H2CeO73Ru39
Calculation type: Frequencies
Functional: PBE+U
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: 764.0000
ENCUT: 500.00
EDIFF: 0.1E-05
POTIM: 0.5000
LDAUL: 3 -1 -1 -1
LDAUU: 5.5 0.0 0.0 0.0
LDAUJ: 1.0 0.0 0.0 0.0

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
Ce 12.00
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

JOB |

Gibbs energy: -854.34205227 eV
E0: -854.30204956 eV
dE: -8.578373 eV
E-fermi: 1.4843 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Magnetization

Images :

Vibrational frequencies


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Structure

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