GENERAL INFO

Title: /opt_freq/Co/CH3Br top
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/22365
Program: vasp 5.4.4
Author: Garcia, Sergio Pablo
Formula: CH3BrCo36
Calculation type: Frequencies
Functional: PBE
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.10
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 338.0000
ENCUT: 450.00
EDIFF: 0.1E-04
POTIM: 0.0150

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 7.502783
b = 7.502782163629769
c = 21.021739
α = 90.0
β = 90.0
γ = 60.0
Nuclei charge
Co 9.000
C 4.000
H 1.000
Br 7.000
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: -267.89424431 eV
E0: -267.90774524 eV
dE: 0.002440045 eV
E-fermi: 1.4688 eV

Eigenvalues

Spin alpha

Kpoint

Spin beta

Kpoint

Vibrational frequencies


Choose frequency:

Structure

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