[QE-users] Not able to solve the error: Too many bands not converged error in vc-relax calculation

[Eesha Sanjay Andharia]

Hi,
  I am getting the above error for the below given input. I have tried changing various convergence parameters and tried different PP, as well. I have changed the diagonalization scheme as well, but nothing works. Is the problem with memory? is the problem in storage?

pwscf.in file:
&CONTROL
  calculation = 'vc-relax'
  etot_conv_thr =   1.0000000000d-04
  forc_conv_thr =   1.0000000000d-04
  outdir = './out/'
  prefix = 'GeO'
  pseudo_dir = './'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss =   1.4699723600d-02
  ecutrho =   5.6000000000d+02
  ecutwfc =   7.0000000000d+01
  ibrav = 0
  nat = 10
  nosym = .false.
  ntyp = 2
  occupations = 'smearing'
  smearing = 'cold'
/
&ELECTRONS
  diagonalization = 'cg'
  conv_thr =   2.0000000000d-09
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
/
&ions
/
&cell
    cell_dofree='ibrav'
/
ATOMIC_SPECIES
Ga     69.723 Ga.pbe-dn-kjpaw_psl.1.0.0.UPF
O      15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Ga           0.4471966475       0.0000000011       0.6859179080
Ga           0.4700406687       0.5000000006       0.2052389384
Ga           0.5528033290       0.0000000011       0.3140819491
Ga           0.5299593078       0.5000000006       0.7947609187
O            0.4986323370       0.0000000011       0.2564910047
O            0.4421339927       0.5000000006       0.4357060552
O            0.4454990012       0.5000000006       0.8910470270
O            0.5013676996       0.0000000011       0.7435090276
O            0.5578659903       0.5000000006       0.5642939771
O            0.5545010086       0.5000000006       0.1089530053
K_POINTS automatic
1 11 6 0 0 0
CELL_PARAMETERS angstrom
     37.3573379517       0.0000000000       0.0000000000
      0.0000000000       3.0829679966       0.0000000000
     -1.3900632723       0.0000000000       5.7093698156

The output looks like follows:
 iteration # 14     ecut=    70.00 Ry     beta= 0.40
     CG style diagonalization

---- Real-time Memory Report at c_bands before calling an iterative solver
           362 MiB given to the printing process from OS
             0 MiB allocation reported by mallinfo(arena+hblkhd)
        167615 MiB available memory on the node where the printing process lives
------------------
     c_bands:  1 eigenvalues not converged
     ethr =  5.11E-07,  avg # of iterations =  3.9

     negative rho (up, down):  2.218E-04 0.000E+00

     total cpu time spent up to now is     2972.6 secs

     WARNING: integrated charge=    87.99995884, expected=    88.00000000

     total energy              =   -1362.09202471 Ry
     estimated scf accuracy    <       0.00383285 Ry

     iteration # 15     ecut=    70.00 Ry     beta= 0.40
     CG style diagonalization

---- Real-time Memory Report at c_bands before calling an iterative solver
           362 MiB given to the printing process from OS
             0 MiB allocation reported by mallinfo(arena+hblkhd)
        167615 MiB available memory on the node where the printing process lives
------------------
     ethr =  5.11E-07,  avg # of iterations =  3.6

     negative rho (up, down):  2.213E-04 0.000E+00

     total cpu time spent up to now is     2995.8 secs

     WARNING: integrated charge=    87.99994787, expected=    88.00000000

     total energy              =   -1362.09196168 Ry
     estimated scf accuracy    <       0.00285417 Ry

     iteration # 16     ecut=    70.00 Ry     beta= 0.40
     CG style diagonalization

---- Real-time Memory Report at c_bands before calling an iterative solver
           362 MiB given to the printing process from OS
             0 MiB allocation reported by mallinfo(arena+hblkhd)
        167616 MiB available memory on the node where the printing process lives
------------------
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  5.11E-07,  avg # of iterations =  3.4

Best,
Eesha
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