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Masoud Nahali
masoudnahali@gmail.com

One should examine the "SCF convergence" status before using the data; seeing the "EXECUTION OF FIREFLY TERMINATED NORMALLY" is not sufficient and safe by itself to be certain about correct completion of a task.
I think if Firefly writes a warning line near the end of the output file about the matter everyone (especially beginners and who has forgotten to check the SCF convergence) will experience a feeling of safety further. Certainly, Professor Granovsky knows the logic of not leaving a line there.


Best Wishes

Masoud
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Masoud Nahali, Sharif University of Technology
         

On Tue Mar 29 '11 6:58pm, Vyacheslav wrote
------------------------------------------
>Hi to all,

>I found an interesting thing…
>I opened my out file (RUNTYP = energy) in Chemcraft, then I press the Abstract button and see as follows:

>ENERGY COMPONENTS
>          -----------------

>         WAVEFUNCTION NORMALIZATION =       1.0000000000

>                ONE ELECTRON ENERGY =   -1787.9914715215
>                TWO ELECTRON ENERGY =     700.0628373315
>           NUCLEAR REPULSION ENERGY =     333.0621906471
>                                      ------------------
>                       TOTAL ENERGY =    -754.8664435428

> ELECTRON-ELECTRON POTENTIAL ENERGY =     700.0628373315
>  NUCLEUS-ELECTRON POTENTIAL ENERGY =   -2546.4999160995
>   NUCLEUS-NUCLEUS POTENTIAL ENERGY =     333.0621906471
>                                      ------------------
>             TOTAL POTENTIAL ENERGY =   -1513.3748881209
>               TOTAL KINETIC ENERGY =     758.5084445780
>                 VIRIAL RATIO (V/T) =       1.9951984700

>In the out file I see the same:
>        -----------------
>          ENERGY COMPONENTS
>          -----------------

>         WAVEFUNCTION NORMALIZATION =       1.0000000000

>                ONE ELECTRON ENERGY =   -1787.9914715215
>                TWO ELECTRON ENERGY =     700.0628373315
>           NUCLEAR REPULSION ENERGY =     333.0621906471
>                                      ------------------
>                       TOTAL ENERGY =    -754.8664435428

> ELECTRON-ELECTRON POTENTIAL ENERGY =     700.0628373315
>  NUCLEUS-ELECTRON POTENTIAL ENERGY =   -2546.4999160995
>   NUCLEUS-NUCLEUS POTENTIAL ENERGY =     333.0621906471
>                                      ------------------
>             TOTAL POTENTIAL ENERGY =   -1513.3748881209
>               TOTAL KINETIC ENERGY =     758.5084445780
>                 VIRIAL RATIO (V/T) =       1.9951984700

>          ---------------------------------------

>At the end of the out file I read:

>EXECUTION OF FIREFLY TERMINATED NORMALLY 13:21:53 26-MAR-2011  

>Everything is fine. We can paste this energy into our tables and do various useful calculations.

>However, in the last section of the punch file, where the data for Aimall is located (ie, aimpack=.true.) I see:

>RHF      ENERGY =        0.0000000000   VIRIAL(-V/T)  =   1.99519847

>I have once asked why sometimes the energy is zero in this section? Now I found the possible answer. For this we need to come up in the out file, and here - immediately after the completion of the calculation – we see such fragment:

>SCF IS UNCONVERGED, TOO MANY ITERATIONS
>     TIME TO FORM FOCK OPERATORS =     224.39 SECONDS (       2.49 SEC/ITER)
>     FOCK TIME ON FIRST ITERATION=       2.85, LAST ITERATION=       2.85
>     TIME TO SOLVE SCF EQUATIONS =       3.01 SECONDS (       0.03 SEC/ITER)

> FINAL ENERGY IS        0.0000000000 AFTER  90 ITERATIONS

>I laughed a lot and cried a little…
>
>Hope this will be useful to someone else.

>Vyacheslav
>