Title: frequency43
Browse item: https://www.iochem-bd.org:443/handle/10/2698
Program: vasp 5.4.4
Author: Fako, Edvin: Institute of Chemical Research of Catalonia
Formula: C218H11AuN3
Calculation type: Frequencies
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 909.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.0200

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 14.801931899372246
b = 14.801931899372246
c = 19.0
α = 90.0
β = 90.0
γ = 60.0
Lattice vectors
7.400965934 12.818849059 0.000000000
-7.400965934 12.818849059 0.000000000
0.000000000 0.000000000 19.000000000
Nuclei charge
Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w
x y z Basis

MOLECULAR INFO

Kpoint list

Scheme - Gamma

3 3 1
0 0 0

JOB |

Gibbs energy: -2085.74797397 eV
E0: -2085.73947937 eV
dE: -0.0002985314 eV
E-fermi: 1.007 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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