Dear all, I first did scf calculation and it finished. Then I run nscf, but always got error message: "Too many bands are not converged" and then it stopped. I had read a few posts before and tried to reduce mixing-beta from 0.7 to 0.4 and even to 0.05, but same error. Also, I have tried to change the diagolization='david' to 'cg', same error.
My input files are following: scf_in: &control calculation = 'scf' restart_mode='from_scratch' prefix='PbSeAl' tstress = .true. tprnfor = .true. pseudo_dir = "..." outdir = "..." / &system ibrav= 1, celldm(1)= 22.52, nat= 64, ntyp= 3 , ecutwfc = 60, noncolin = .TRUE. lspinorb = .TRUE. occupations = 'smearing' smearing = 'mv' degauss = 0.01 / &electrons mixing_beta = 0.7D0 conv_thr = 1.0d-10 / ATOMIC_SPECIES Al 26.98 Al.rel-pz-nc.UPF Pb 207.21 Pb.rel-pz-nc.UPF Se 78.96 Se.rel-pz-nc.UPF ATOMIC_POSITIONS Al 0.000000 0.000000 0.000000 Pb 0.500000 0.000000 0.000000 Pb 0.250000 0.250000 0.000000 Pb 0.750000 0.250000 0.000000 Pb 0.000000 0.500000 0.000000 Pb 0.500000 0.500000 0.000000 Pb 0.250000 0.750000 0.000000 Pb 0.750000 0.750000 0.000000 Pb 0.250000 0.000000 0.250000 Pb 0.750000 0.000000 0.250000 Pb 0.000000 0.250000 0.250000 Pb 0.500000 0.250000 0.250000 Pb 0.250000 0.500000 0.250000 Pb 0.750000 0.500000 0.250000 Pb 0.000000 0.750000 0.250000 Pb 0.500000 0.750000 0.250000 Pb 0.000000 0.000000 0.500000 Pb 0.500000 0.000000 0.500000 Pb 0.250000 0.250000 0.500000 Pb 0.750000 0.250000 0.500000 Pb 0.000000 0.500000 0.500000 Pb 0.500000 0.500000 0.500000 Pb 0.250000 0.750000 0.500000 Pb 0.750000 0.750000 0.500000 Pb 0.250000 0.000000 0.750000 Pb 0.750000 0.000000 0.750000 Pb 0.000000 0.250000 0.750000 Pb 0.500000 0.250000 0.750000 Pb 0.250000 0.500000 0.750000 Pb 0.750000 0.500000 0.750000 Pb 0.000000 0.750000 0.750000 Pb 0.500000 0.750000 0.750000 Se 0.250000 0.000000 0.000000 Se 0.750000 0.000000 0.000000 Se 0.000000 0.250000 0.000000 Se 0.500000 0.250000 0.000000 Se 0.250000 0.500000 0.000000 Se 0.750000 0.500000 0.000000 Se 0.000000 0.750000 0.000000 Se 0.500000 0.750000 0.000000 Se 0.000000 0.000000 0.250000 Se 0.500000 0.000000 0.250000 Se 0.250000 0.250000 0.250000 Se 0.750000 0.250000 0.250000 Se 0.000000 0.500000 0.250000 Se 0.500000 0.500000 0.250000 Se 0.250000 0.750000 0.250000 Se 0.750000 0.750000 0.250000 Se 0.250000 0.000000 0.500000 Se 0.750000 0.000000 0.500000 Se 0.000000 0.250000 0.500000 Se 0.500000 0.250000 0.500000 Se 0.250000 0.500000 0.500000 Se 0.750000 0.500000 0.500000 Se 0.000000 0.750000 0.500000 Se 0.500000 0.750000 0.500000 Se 0.000000 0.000000 0.750000 Se 0.500000 0.000000 0.750000 Se 0.250000 0.250000 0.750000 Se 0.750000 0.250000 0.750000 Se 0.000000 0.500000 0.750000 Se 0.500000 0.500000 0.750000 Se 0.250000 0.750000 0.750000 Se 0.750000 0.750000 0.750000 K_POINTS (automatic) 4 4 4 0 0 0 nscf_in: &control calculation = 'nscf' prefix='PbSeAl' tstress = .true. tprnfor = .true. pseudo_dir = "..." outdir = "..." / &system ibrav= 1, celldm(1)= 22.52, nat= 64, ntyp= 3, nbnd=18 ecutwfc = 60, noncolin = .TRUE. lspinorb = .TRUE. occupations = 'tetrahedra' / &electrons mixing_beta = 0.05D0 conv_thr = 1.0d-10 diagonalization = 'david' / ATOMIC_SPECIES Al 26.98 Al.rel-pz-nc.UPF Pb 207.21 Pb.rel-pz-nc.UPF Se 78.96 Se.rel-pz-nc.UPF ATOMIC_POSITIONS Al 0.000000 0.000000 0.000000 Pb 0.500000 0.000000 0.000000 Pb 0.250000 0.250000 0.000000 Pb 0.750000 0.250000 0.000000 Pb 0.000000 0.500000 0.000000 Pb 0.500000 0.500000 0.000000 Pb 0.250000 0.750000 0.000000 Pb 0.750000 0.750000 0.000000 Pb 0.250000 0.000000 0.250000 Pb 0.750000 0.000000 0.250000 Pb 0.000000 0.250000 0.250000 Pb 0.500000 0.250000 0.250000 Pb 0.250000 0.500000 0.250000 Pb 0.750000 0.500000 0.250000 Pb 0.000000 0.750000 0.250000 Pb 0.500000 0.750000 0.250000 Pb 0.000000 0.000000 0.500000 Pb 0.500000 0.000000 0.500000 Pb 0.250000 0.250000 0.500000 Pb 0.750000 0.250000 0.500000 Pb 0.000000 0.500000 0.500000 Pb 0.500000 0.500000 0.500000 Pb 0.250000 0.750000 0.500000 Pb 0.750000 0.750000 0.500000 Pb 0.250000 0.000000 0.750000 Pb 0.750000 0.000000 0.750000 Pb 0.000000 0.250000 0.750000 Pb 0.500000 0.250000 0.750000 Pb 0.250000 0.500000 0.750000 Pb 0.750000 0.500000 0.750000 Pb 0.000000 0.750000 0.750000 Pb 0.500000 0.750000 0.750000 Se 0.250000 0.000000 0.000000 Se 0.750000 0.000000 0.000000 Se 0.000000 0.250000 0.000000 Se 0.500000 0.250000 0.000000 Se 0.250000 0.500000 0.000000 Se 0.750000 0.500000 0.000000 Se 0.000000 0.750000 0.000000 Se 0.500000 0.750000 0.000000 Se 0.000000 0.000000 0.250000 Se 0.500000 0.000000 0.250000 Se 0.250000 0.250000 0.250000 Se 0.750000 0.250000 0.250000 Se 0.000000 0.500000 0.250000 Se 0.500000 0.500000 0.250000 Se 0.250000 0.750000 0.250000 Se 0.750000 0.750000 0.250000 Se 0.250000 0.000000 0.500000 Se 0.750000 0.000000 0.500000 Se 0.000000 0.250000 0.500000 Se 0.500000 0.250000 0.500000 Se 0.250000 0.500000 0.500000 Se 0.750000 0.500000 0.500000 Se 0.000000 0.750000 0.500000 Se 0.500000 0.750000 0.500000 Se 0.000000 0.000000 0.750000 Se 0.500000 0.000000 0.750000 Se 0.250000 0.250000 0.750000 Se 0.750000 0.250000 0.750000 Se 0.000000 0.500000 0.750000 Se 0.500000 0.500000 0.750000 Se 0.250000 0.750000 0.750000 Se 0.750000 0.750000 0.750000 K_POINTS (automatic) 8 8 8 0 0 0 Can anyone help me with this? Thanks a lot, Zhiting Tian PhD student Mechanical Engineering Department Massachusetts Institute of Technology Email: zhiting at mit.edu
