[Pw_forum] Too many bands are not converged from nscf calculation
Giuseppe Mattioli
giuseppe.mattioli at mlib.ism.cnr.it
Mon Sep 26 10:08:14 CEST 2011
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
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
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