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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