[QE-users] Restarting a hybrid calculation

[Ary Junior]

Hi,

Please, for those working in the ACE implementation. I tried to restart a
non-gamma-only hybrid calculation with QE-6.2 and using USPP PAW datasets
(okvan and okpaw == .true.). However, the code crashes because when the
subroutine rotate_becxx (PW/src/us_exx.f90) tries to access becxx0 and it
has not been set yet. As commented in the code, the subroutine sum_bec
(sum_band.f90) should be called before.

The point is that in the subroutine electrons (PW/src/electrons.f90), there
is a first conditional that gears up everything for a restarting
calculation before the self-consistent loop starts. And this is the part in
which the code crashes, when the sequence of subroutines implemented in the
file PW/src/exx.f90 is called: exxinit -> rotate_becxx. Whereas in a
'from_scratch' run, before that same call, in the self-consistent loop, the
sequence of subroutines is called before: electrons_scf -> sum_band ->
sum_bec -> store_becxx0, and everything is fine.

Please, I'm trying to figure out whether it is possible to set becxx0
before start the self-consistent loop when restarting a hybrid calculation.
If someone could help with a tip or with a sign that there is a possible
solution in a next release, I will be very thankful. Maybe something could
be done in the subroutines exxinit or aceinit, both implemented in
PW/src/exx.f90. From the source code, it seems that things still the same
in version 6.2.1.

Thank you very much!

Ary Ferreira

FAPESP postdoctoral fellow
UFSCar - Brazil

-- 
http://lattes.cnpq.br/8221674673413336
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