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

Zhiting Tian zhiting at MIT.EDU
Sun Sep 25 18:22:44 CEST 2011 

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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