I see. That's silly mistake. Since I set nbnd=18 for 2 atoms testing case and forgot to change it. Now I have removed nbnd, but got the following error:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from cdiaghg : error # 1273 problems computing cholesky stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Does it mean that I need to change the diagonalization? Thanks, Zhiting ________________________________________ From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] On Behalf Of giuseppe.mattioli at mlib.ism.cnr.it [giuseppe.matti...@mlib.ism.cnr.it] Sent: Sunday, September 25, 2011 3:12 PM To: pw_forum at pwscf.org Subject: Re: [Pw_forum] Too many bands are not converged from nscf calculation Dear Zhiting > ibrav= 1, celldm(1)= 22.52, nat= 64, ntyp= 3, nbnd=18 your 64-atom alloy supercell should contain much more than 18 occupied bands. If you want to calculate 18 unoccupied bands you should set the nband parameter to "number_of_occupied_levels+18". HTH Giuseppe Giuseppe Mattioli ISM-CNR Italy Citando Zhiting Tian <zhiting at MIT.EDU>: > 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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum