Dear Lorenzo, Yes, this is exactly what I am doing, and this is the error I'm getting: Error in routine read_rhog (1): error reading file ./s.save/ekin-density
Best, Michal On Fri, 8 May 2020 at 10:37, Lorenzo Paulatto <paul...@gmail.com> wrote: > > I think you can do a restart="from_scratch" with startingpot="file", is > this waht you are doing and causes the error about the missing kinetic > energy? > > cheers > > On 5/7/20 10:33 PM, Michal Krompiec wrote: > > Hello, > > I know this was discussed here before, but I still haven’t found a > > satisfactory solution. Can someone share a nontrivial working example of > > an SCF calculation of a periodic solid with TB09? If I start “from > > scratch”, SCF diverges. Previously it was suggested to start from a > > density calculated with a different functional, but when I try to read > > in PBE density, it complains that it cannot read the kinetic energy file > > (which obviously cannot be there). Same problem with TPSS. I was using > > pseudo-dojo NC pseudos for PBE - could this be the source of the > > problem? Should TPSS or SCAN pseudos work better (and where do I get > > them from)? > > Thanks, > > Michal Krompiec > > Merck KGaA > > > > > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > > users mailing list users@lists.quantum-espresso.org > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > Lorenzo Paulatto - Paris > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users