Dear Zhiting This erratic behaviour may occur quite often, and it is sometimes difficult to track down. I can only suggest to increase the ecutwfc value: 60 Ry could be not enough for your norm conserving pseudopotentials. HTH
Giuseppe P.S. > conv_thr = 1.0d-10 too tight for an scf calculation. 1.0d-8 should be enough. On Sunday 25 September 2011 22:59:48 Zhiting Tian wrote: > 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.mattioli at 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 > > 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