Dear Paolo, I changed io_rho_xml.f90 so that if the kinetic energy density file isn't found, the array is set to 0:
155d144 < LOGICAL :: ekin_density_exists 172,180c161,164 < INQUIRE( FILE=TRIM(dirname) // "ekin-density", EXIST=ekin_density_exists) < IF ( ekin_density_exists ) THEN < CALL read_rhog( TRIM(dirname) // "ekin-density", & < root_bgrp, intra_bgrp_comm, & < ig_l2g, nspin_, rho%kin_g, gamma_only ) < WRITE(stdout,'(5x,"Reading meta-gga kinetic term")') < ELSE < rho%kin_g = 1.0 < ENDIF Now I can start a TB09 calculation from a PBE density, but still my test case diverges immediately (=faster than when starting from scratch), regardless of diagonalization method. For example: The initial density is read from file : ./sic.save/charge-density Starting wfcs from file total cpu time spent up to now is 0.3 secs Self-consistent Calculation iteration # 1 ecut= 82.00 Ry beta= 0.40 CG style diagonalization %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine c_bands (1): too many bands are not converged %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% I would be very grateful for any suggestions. Best, Michal P.S. This is my input file: &CONTROL calculation = "scf" prefix = "sic" / &SYSTEM a = 4.34800e+00 ibrav = 1 ecutwfc = 82 ecutrho = 328 nat = 8 ntyp = 2 occupations = "fixed" input_dft='tb09' / &ELECTRONS electron_maxstep = 1000 conv_thr = 1e-10 mixing_mode = 'plain' mixing_beta = 0.4 startingpot = 'file' startingwfc = 'file' diagonalization = 'cg' / K_POINTS automatic 8 8 8 1 1 1 ATOMIC_SPECIES Si 28.08500 Si.upf C 12.01060 C.upf ATOMIC_POSITIONS {angstrom} Si 0.000000 0.000000 0.000000 Si 0.000000 2.174000 2.174000 Si 2.174000 0.000000 2.174000 Si 2.174000 2.174000 0.000000 C 1.087000 1.087000 1.087000 C 1.087000 3.261000 3.261000 C 3.261000 1.087000 3.261000 C 3.261000 3.261000 1.087000 On Fri, 8 May 2020 at 09:39, Paolo Giannozzi <p.gianno...@gmail.com> wrote: > > On Thu, May 7, 2020 at 10:33 PM Michal Krompiec <michal.kromp...@gmail.com> > wrote: > >> >> 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). > > > this can be easily changed, I think: just disable the check and set the > kinetic energy density to zero > >> >> Should TPSS or SCAN pseudos work better (and where do I get them from)? > > > I don't think the problem is in the pseudos but in the nasty numerical > behavior of meta-GGAs. See for instance here: > https://gitlab.com/QEF/q-e/-/issues/32. Note that several bugs have been > fixed in the development version. > > Paolo > >> 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 > > > > -- > 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 > > _______________________________________________ > 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