[DFTB-Plus-User] Total_Energy_vs_total_energy

[Bálint Aradi]

Dear Mohammad,

you compare the wrong items. At finite electronic temperatures, the

Total Mermin free energy

is the force relevant energy. Actually, we have extra a

Force related energy

in detailed.out, which always contains the energy, from which the force 
is calculated (by taking its negative gradient).

Best regards,

Bálint


On 11/14/25 2:10 PM, keshtan wrote:
> Dear All,
> 
> 
> In the "detailed.out" output file, what is the difference between the 
> last step "Total Energy", and the "total energy" parameters in geometry 
> optimization? You can see my last step part below.
> 
> 
> --------------------------------------------------------------------------------
> 
> ***  Geometry step: 2656
> 
>   iSCC Total electronic   Diff electronic      SCC error
>      1   -0.13991252E+03    0.00000000E+00    0.96129440E-05
> 
> Total Energy:                     -142.3202491328 H        -3872.7310 eV 
>       <<< this parameter>>>
> Extrapolated to 0K:               -142.3217836687 H        -3872.7728 eV
> Total Mermin free energy:         -142.3233182046 H        -3872.8145 eV
> Force related energy:             -142.3233182046 H        -3872.8145 eV
> 
>>> Charges saved for restart in charges.dat
> 
> total energy  -1.4232332E+02 H       energy change -1.6927970E-10 H      
> <<< this parameter>>>
> gradient norm  1.1891656E-05 H/a0    max. gradient  9.7105670E-06 H/a0
> step length    1.3495849E-05 a0      max. step      1.0954003E-05 a0
> 
> Geometry converged
> 
> 
> I really appreciate your consideration.
> 
> 
> Sincerely,
> 
> 
> M.A.M.Keshtan
> Mohammad Ali Mohammadi Keshtan
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.uni-bremen.de/en/lmcqm/b-aradi

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