GENERAL INFO

Title: /ts_freq/Ru R8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/22722
Program: vasp 5.4.4
Author: Garcia, Sergio Pablo
Formula: CH4Ru36
Calculation type: Frequencies
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 296.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 8.1378
b = 8.137800406237794
c = 21.5632
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
C 4.000
H 1.000
Ru 8.000
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

2 2 1
0 0 0

JOB |

Gibbs energy: -340.35037532 eV
E0: -340.34655802 eV
dE: 0.0005230628 eV
E-fermi: 2.2933 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

{ }


Report data Creative Commons License
This HTML file Creative Commons License