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

[Pietro Delugas]

ops sorry, I sent the message without checking the link ...

the parameter to  set the threshod of the diagonilization is

diago_thr_init

and the right link to the manual for it is:

https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm783

Pietro

On 08/04/19 09:48, Pietro Delugas wrote:
>
> 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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