Dear Reinaldo, Thanks, it worked for me, too! Dear All, This is the corrected patch to PW/src/io_rho_xml.f90, to enable starting a meta-GGA job from a GGA density:
154a155 > LOGICAL :: ekin_density_exists 171,174c172,181 < 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")') --- > INQUIRE( FILE = TRIM(dirname) // "ekin-density.dat", > 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 > WRITE(stdout,'(5x,"Setting meta-gga kinetic term to 0")') > rho%kin_g = 1.0 > ENDIF Best regards, Michal On Thu, 21 May 2020 at 13:54, Reinaldo Pis Diez <reinaldo.pisd...@gmail.com> wrote: > > Dear Michal > > No, there is no need of increasing the resolution of the FFT grid if > the previous SCAN job converges well. And the SCAN job on top the > PBE (or other GGA) converges well with default choices, at least for > the cases I tried. > > Regards, > > Reinaldo > > On 21/5/20 09:35, Michal Krompiec wrote: > > Dear Reinaldo, > > Thanks, this sounds very promising! Did you have to use a tighter FFT > > grid or did the default work fine? > > Best, > > Michal Krompiec > > Merck KGaA > > > > On Thu, 21 May 2020 at 13:20, Reinaldo Pis Diez > > <reinaldo.pisd...@gmail.com> wrote: > >> Dear Michal and folks, > >> > >> A few days ago I've faced exactly the same problem after recompiling > >> QE 6.5 with LibXC 4.3.4 to use TB09 to see its effect on the band > >> gap of some semiconductors. > >> > >> What I saw instead is that an scf run of the SCAN functional, also a > >> metaGGA one, converges smoothly on top of a scf, relax or vc-relax > >> job using PBE, for example. TB09 and the others metaGGA available > >> show the divergent behavior you are mentioning. > >> > >> Then, I tried a TB09 job on top of the converged SCAN calculation > >> using restart_mode = 'restart' and the job converged in a few > >> iterations, no divergence was observed. After the TB09 scf job > >> converged, I was able to run nscf and bands jobs to obtain both DOS > >> and band structures. > >> > >> I understand this is not a solution, but a workaround as a more > >> elegant solution is found. > >> > >> Regards, > >> > >> Reinaldo Pis Diez > >> Center of Inorganic Chemistry > >> National University of La Plata > >> Argentina > >> > >>> 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 > >>> . > >> _______________________________________________ > >> 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 > _______________________________________________ > 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