[DFTB-Plus-User] Total_Energy_vs_total_energy

[keshtan]

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