[DFTB-Plus-User] Geometry is way off while using DFTD3...

[siddheshwar chopra]

Dear Balint,
I am trying to compare DFTB and DFTD3 ground state optimization results.
I find that total energy obtained in DFTD3 is -2.7300 eV more than the DFTB
energy. That seems good to me. But, when I am checking for negative
frequencies, I find the geometries to be way off....

For DFTB:
    1   -2.47
    2   -1.34
    3   -0.53
    4   -0.35
    5    0.54
    6    1.42

For DFTD3:
   1  -83.05
    2  -32.67
    3  -24.61
    4    9.71
    5   26.44
    6   39.63

Please tell me how to understand this and how should I proceed?

Regards,
-- 
*Dr. Siddheshwar chopra,*


*M.Sc., Ph.D (Physics)Assistant Professor (Physics),*
*Amity University, Noida, India.*
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