Title: /Isobutene/Pt/100/8H C4H8toC4H9NT
Browse item: https://www.iochem-bd.org:443/handle/10/3131
Program: vasp 5.4.4
Author: Navarro-Ruiz, Javier: Cornu, Damien: Institute of Chemical Research of Catalonia
Formula: C4H16Pt40
Calculation type: Frequencies
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 432.0000
ENCUT: 400.00
EDIFF: 0.1E-06
POTIM: 0.0100

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 7.95
b = 7.95
c = 20.15209125
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
7.950000000 0.000000000 0.000000000
0.000000000 7.950000000 0.000000000
0.000000000 0.000000000 20.152091250
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

5 5 1
0. 0. 0.

JOB |

Gibbs energy: -338.78167851 eV
E0: -338.73118849 eV
dE: -0.000576929 eV
E-fermi: 1.5266 eV

Eigenvalues

Spin alpha

Kpoint

DOS

s
py pz px
dxy dyz dz2 dxz dx2
f1 f2 f3 f4 f5 f6 f7

Vibrational frequencies


Choose frequency:

Structure

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