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 <[email protected]> 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 > -- http://lattes.cnpq.br/8221674673413336
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