[Wien] Forces not conserved

[Lyudmila Dobysheva]

28.01.2017 17:39, shamik chakrabarti wrote:
>                 I was running force optimization of a spinel compound.
> Initially with PORT option in case.inM I received forces not conserved
> due to inconsistent energies. Later I take the same structure and run
> the simulation with NEWT option in case.inM. But this time also I
> received "forces not conserved" after 40th cycle and the simulation get
> stopped without going to the new structure.

See in the scf file if the forces are converging
grep :FOR001 *scf
(for different atoms).
If yes - you can increase the number of iterations, standard is 40, 
that's why the program has stopped.
If no - you should find whether it is normal behaviour in your case and 
the convergence should be later, or you are doing something wrong.

P.S. You should be very attentive to details: your "forces not 
conserved" is, I think, "forces not converged". But if you do the same 
for computer, it cannot understand you.

Best wishes
   Lyudmila Dobysheva
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