Title: /UiO66_(A) A-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215405
Program: vasp 5.4.4
Author: Rellán-Piñeiro, Marcos
Formula: C94H66O65Zr12
Calculation type: Frequencies
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: F
IDIPOL: 0
NELECT: 976.0000
ENCUT: 450.00
EDIFF: 0.1E-05
POTIM: 0.0150
LVDW: T
VDW VERSION: D 12

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 14.754270197621407
b = 20.86526852743103
c = 14.754390821889977
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Zr 12.000
O 6.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -1738.80723753 eV
E0: -1738.80723753 eV
dE: 0.00003563959 eV
E-fermi: -2.0971 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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