Thank you for reporting this Paolo
On Sat, Jun 2, 2018 at 7:38 PM, Ary Junior <[email protected]> wrote: > 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 > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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