[Pw_forum] Too many bands are not converged from nscf calculation

Zhiting Tian zhiting at MIT.EDU
Wed Sep 28 22:04:21 CEST 2011


I have increased my conv_thr to 1.0d-8 and I am using nbnd=500, occupation='tetrahedra' for nscf.
But I got the error message and the program stopped.

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from tweights : error #         1
     bad Fermi energy 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Any suggestions?

Thanks,
Zhiting

________________________________________
From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] On Behalf Of Giuseppe Mattioli [giuseppe.mattioli at mlib.ism.cnr.it]
Sent: Monday, September 26, 2011 4:08 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] Too many bands are not converged from nscf      calculation

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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