GENERAL INFO

Title: /1butene/Pt/111/1H C4H8toC4H9T
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10394
Program: vasp 5.3.3
Author: Navarro-Ruiz, Javier: Cornu, Damien
Formula: C4H9Pt45
Calculation type: Frequencies
Functional: N/A
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: 475.0000
ENCUT: 400.00
EDIFF: 0.1E-06
POTIM: 0.0200
LVDW: T
VDW VERSION: D 2

Parameters for Grimme's potential

Atom C6(Jnm^6/mol) R0(A)
Pt 5.024 1.374
Pt 0.000 1.374
C 1.750 1.452
H 0.140 1.001

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 8.442950380000116
b = 8.44293496871909
c = 22.16730038
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Pt 10.000
Pt 10.000
C 4.000
H 1.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

5 5 1
0 0 0

JOB |

Gibbs energy: -332.56494528 eV
E0: -332.49210010 eV
dE: -0.001942367 eV
E-fermi: 3.3232 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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