GENERAL INFO

Title: i222104+i130101-i352109+i000000
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/30652
Program: vasp 5.4.4
Author: García Muelas, Rodrigo
Formula: C3H5Cu36O2
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: T
IDIPOL: 3
NELECT: 425.0000
ENCUT: 450.00
EDIFF: 0.1E-05
POTIM: 0.0100

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 7.707869219
b = 7.707869219
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Cu 11.00
C 4.00
H 1.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -181.93726515 eV
E0: -181.92754505 eV
dE: 0.00115799 eV
E-fermi: 0.3861 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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