[QE-users] Restarting a hybrid calculation

[Ary Junior]

Ok,

Just for the record. Fixed in a easy and pragmatic way. Not sure if is the
most appropriate, but I haven't noticed any loss in performance and the
computed energies are exactly the same of a non-restarted run. I just
called sum_band before exxinit, line 117 of PW/src/electrons.f90.

Thank you very much!

Ary Ferreira

FAPESP postdoctoral fellow
UFSCar - Brazil

On Fri, Jun 1, 2018 at 4:04 PM, Ary Junior <aryjunior at gmail.com> wrote:

> 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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