GENERAL INFO

Title: /OD-Cu_sites s4_CO2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53818
Program: vasp 5.4.4
Author: Ibáñez-Alé, Enric
Formula: CCu288O129
Calculation type: Single point
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 3946.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 21.114392379
b = 21.114392379021456
c = 23.685899735
α = 90.0
β = 90.0
γ = 120.0
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1861.36583811 eV
E0: -1861.36412595 eV
dE: 0.0006563461 eV
E-fermi: 0.9479 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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