GENERAL INFO

Title: /opt_freq/Ir/CH3 fcc1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/22286
Program: vasp 5.4.4
Author: Garcia, Sergio Pablo
Formula: CH3Ir36
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: 331.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 8.143749
b = 8.143748303092686
c = 21.649343
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Ir 9.000
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

1 1 1
0 0 0

JOB |

Gibbs energy: -302.52104842 eV
E0: -302.53895489 eV
dE: 0.00212504 eV
E-fermi: 1.2483 eV

Eigenvalues

Spin alpha

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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