[QE-users] Re-use of charge density don't give exactely the same result in scf

[Pietro Delugas]

Hello

just a plain   parameter from the boring manual, but it should work

   https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm735

Pietro

On 08/04/19 09:41, JAY Antoine wrote:
> Dear all,
> After a first scf calculation and saving charge density and wave 
> functions,
> I launch the same scf with these wave functions and charge density as 
> an initialization (using startingpot and startingwfc).
> I go from 27 scf cycles in the first run to only 4 at in the second run.
> However, I was expecting that after the 2 first scf cycles, the energy 
> difference is smaller than the conv_thr because it has already been 
> converged during the first run.
> I suppose that this phenomenon is due to the accuracy (number of 
> digits and number of points) used to saved the electronic density and 
> the wfcs.
> Is it possible to confirm my assumption and to change this accuracy 
> with a magic parameter?
>
> Best regards,
>
> Antoine Jay
> ISAE-SUPAERO
> Toulouse, France
>
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