[QE-users] fft order too large

Thomas Brumme thomas.brumme at uni-leipzig.de
Wed Apr 24 16:46:51 CEST 2019


Dear all,

I have a problem running some old input with newer version of QE.
I'm always getting, nearly at the beginning of the run, right after:

      Subspace diagonalization in iterative solution of the eigenvalue 
problem:
      a serial algorithm will be used

the error:

  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      Error in routine  good_fft_order (2050):
       fft order too large
  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

The very same input is running with versions 6.1, 6.2.1, 6.2.2.
It stops working with some dev version after 6.3 and is not working
with version 6.4.1.

I have absolutely no clue why it is not working. I'll paste the input
below. Even if it is a large system I would call it a MWE as the calculation
is not starting.

Um, and all versions I tested where compiled with the ifort version 18.0.3
using the intel mkl and scalapack libraries.

Thanks for your help!

Thomas

Input:

&control
  calculation   = 'relax',
  restart_mode  = 'from_scratch',
  prefix        = '2Pb_line_1',
  wf_collect    = .true.,
  pseudo_dir    = '/home/tbrumme/structures/IrTe2/',
  outdir        = '/scratch/tbrumme/',
  verbosity     = 'high',
  nstep         = 300,
  tefield       = .true.,
  dipfield      = .true.,
/
&system
  ibrav       = 0,
  nat         = 158,
  ntyp        = 3,
  ecutwfc     = 60,
  ecutrho     = 480,
  occupations = 'smearing',
  smearing    = 'gauss',
  degauss     = 0.05,
  vdw_corr    = 'DFT-D3',
lspinorb=.true.
noncolin=.TRUE.
  emaxpos     = 0.5,
  eopreg      = 0.03,
  edir        = 3,
  eamp        = 0.0,
/
&electrons
  electron_maxstep = 250,
  diagonalization  = 'david',
  mixing_mode      = 'plain',
  mixing_beta      = 0.2,
  conv_thr         = 1.0d-8,
/
&IONS
  ion_dynamics='bfgs',
/
CELL_PARAMETERS angstrom
51.11990000       0.00000000       0.00000000
  0.00000000      13.62188678       0.00000000
  0.00000000       0.00000000      20.00000000
ATOMIC_SPECIES
  Ir  192.2173 Ir.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
  Te  127.603  Te.rel-pbe-n-kjpaw_psl.1.0.0.UPF
  Pb  207.2    Pb.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
Ir       0.00000000       0.00000000       0.00000000
Te       1.96615000       1.13515723       1.34927500
Te       1.96615000      -1.13515723      -1.34927500
Ir      -1.96615000       3.40547170       0.00000000
Te       0.00000000      -2.27031446       1.34927500
Te       0.00000000       2.27031446      -1.34927500
Ir       0.00000000      -6.81094339       0.00000000
Te       1.96615000      -5.67578616       1.34927500
Te       1.96615000       5.67578616      -1.34927500
Ir      -1.96615000      -3.40547170       0.00000000
Te       0.00000000       4.54062893       1.34927500
Te       0.00000000      -4.54062893      -1.34927500
Ir       3.93230000      -6.81094339       0.00000000
Te       5.89845000      -5.67578616       1.34927500
Te       5.89845000       5.67578616      -1.34927500
Ir       1.96615000      -3.40547170       0.00000000
Te       3.93230000       4.54062893       1.34927500
Te       3.93230000      -4.54062893      -1.34927500
Ir       3.93230000       0.00000000       0.00000000
Te       5.89845000       1.13515723       1.34927500
Te       5.89845000      -1.13515723      -1.34927500
Ir       1.96615000       3.40547170       0.00000000
Te       3.93230000      -2.27031446       1.34927500
Te       3.93230000       2.27031446      -1.34927500
Ir       7.86460000      -6.81094339       0.00000000
Te       9.83075000      -5.67578616       1.34927500
Te       9.83075000       5.67578616      -1.34927500
Ir       5.89845000      -3.40547170       0.00000000
Te       7.86460000       4.54062893       1.34927500
Te       7.86460000      -4.54062893      -1.34927500
Ir       7.86460000       0.00000000       0.00000000
Te       9.83075000       1.13515723       1.34927500
Te       9.83075000      -1.13515723      -1.34927500
Ir       5.89845000       3.40547170       0.00000000
Te       7.86460000      -2.27031446       1.34927500
Te       7.86460000       2.27031446      -1.34927500
Ir      11.79690000      -6.81094339       0.00000000
Te      13.76305000      -5.67578616       1.34927500
Te      13.76305000       5.67578616      -1.34927500
Ir       9.83075000      -3.40547170       0.00000000
Te      11.79690000       4.54062893       1.34927500
Te      11.79690000      -4.54062893      -1.34927500
Ir      11.79690000       0.00000000       0.00000000
Te      13.76305000       1.13515723       1.34927500
Te      13.76305000      -1.13515723      -1.34927500
Ir       9.83075000       3.40547170       0.00000000
Te      11.79690000      -2.27031446       1.34927500
Te      11.79690000       2.27031446      -1.34927500
Ir      15.72920000      -6.81094339       0.00000000
Te      17.69535000      -5.67578616       1.34927500
Te      17.69535000       5.67578616      -1.34927500
Ir      13.76305000      -3.40547170       0.00000000
Te      15.72920000       4.54062893       1.34927500
Te      15.72920000      -4.54062893      -1.34927500
Ir      15.72920000       0.00000000       0.00000000
Te      17.69535000       1.13515723       1.34927500
Te      17.69535000      -1.13515723      -1.34927500
Ir      13.76305000       3.40547170       0.00000000
Te      15.72920000      -2.27031446       1.34927500
Te      15.72920000       2.27031446      -1.34927500
Ir      19.66150000      -6.81094339       0.00000000
Te      21.62765000      -5.67578616       1.34927500
Te      21.62765000       5.67578616      -1.34927500
Ir      17.69535000      -3.40547170       0.00000000
Te      19.66150000       4.54062893       1.34927500
Te      19.66150000      -4.54062893      -1.34927500
Ir      19.66150000       0.00000000       0.00000000
Te      21.62765000       1.13515723       1.34927500
Te      21.62765000      -1.13515723      -1.34927500
Ir      17.69535000       3.40547170       0.00000000
Te      19.66150000      -2.27031446       1.34927500
Te      19.66150000       2.27031446      -1.34927500
Ir      23.59380000      -6.81094339       0.00000000
Te      25.55995000      -5.67578616       1.34927500
Te      25.55995000       5.67578616      -1.34927500
Ir      21.62765000      -3.40547170       0.00000000
Te      23.59380000       4.54062893       1.34927500
Te      23.59380000      -4.54062893      -1.34927500
Ir      23.59380000       0.00000000       0.00000000
Te      25.55995000       1.13515723       1.34927500
Te      25.55995000      -1.13515723      -1.34927500
Ir      21.62765000       3.40547170       0.00000000
Te      23.59380000      -2.27031446       1.34927500
Te      23.59380000       2.27031446      -1.34927500
Ir     -23.59380000      -6.81094339       0.00000000
Te     -21.62765000      -5.67578616       1.34927500
Te     -21.62765000       5.67578616      -1.34927500
Ir     -25.55995000      -3.40547170       0.00000000
Te     -23.59380000       4.54062893       1.34927500
Te     -23.59380000      -4.54062893      -1.34927500
Ir     -23.59380000       0.00000000       0.00000000
Te     -21.62765000       1.13515723       1.34927500
Te     -21.62765000      -1.13515723      -1.34927500
Ir     -25.55995000       3.40547170       0.00000000
Te     -23.59380000      -2.27031446       1.34927500
Te     -23.59380000       2.27031446      -1.34927500
Ir     -19.66150000      -6.81094339       0.00000000
Te     -17.69535000      -5.67578616       1.34927500
Te     -17.69535000       5.67578616      -1.34927500
Ir     -21.62765000      -3.40547170       0.00000000
Te     -19.66150000       4.54062893       1.34927500
Te     -19.66150000      -4.54062893      -1.34927500
Ir     -19.66150000       0.00000000       0.00000000
Te     -17.69535000       1.13515723       1.34927500
Te     -17.69535000      -1.13515723      -1.34927500
Ir     -21.62765000       3.40547170       0.00000000
Te     -19.66150000      -2.27031446       1.34927500
Te     -19.66150000       2.27031446      -1.34927500
Ir     -15.72920000      -6.81094339       0.00000000
Te     -13.76305000      -5.67578616       1.34927500
Te     -13.76305000       5.67578616      -1.34927500
Ir     -17.69535000      -3.40547170       0.00000000
Te     -15.72920000       4.54062893       1.34927500
Te     -15.72920000      -4.54062893      -1.34927500
Ir     -15.72920000       0.00000000       0.00000000
Te     -13.76305000       1.13515723       1.34927500
Te     -13.76305000      -1.13515723      -1.34927500
Ir     -17.69535000       3.40547170       0.00000000
Te     -15.72920000      -2.27031446       1.34927500
Te     -15.72920000       2.27031446      -1.34927500
Ir     -11.79690000      -6.81094339       0.00000000
Te      -9.83075000      -5.67578616       1.34927500
Te      -9.83075000       5.67578616      -1.34927500
Ir     -13.76305000      -3.40547170       0.00000000
Te     -11.79690000       4.54062893       1.34927500
Te     -11.79690000      -4.54062893      -1.34927500
Ir     -11.79690000       0.00000000       0.00000000
Te      -9.83075000       1.13515723       1.34927500
Te      -9.83075000      -1.13515723      -1.34927500
Ir     -13.76305000       3.40547170       0.00000000
Te     -11.79690000      -2.27031446       1.34927500
Te     -11.79690000       2.27031446      -1.34927500
Ir      -7.86460000      -6.81094339       0.00000000
Te      -5.89845000      -5.67578616       1.34927500
Te      -5.89845000       5.67578616      -1.34927500
Ir      -9.83075000      -3.40547170       0.00000000
Te      -7.86460000       4.54062893       1.34927500
Te      -7.86460000      -4.54062893      -1.34927500
Ir      -7.86460000       0.00000000       0.00000000
Te      -5.89845000       1.13515723       1.34927500
Te      -5.89845000      -1.13515723      -1.34927500
Ir      -9.83075000       3.40547170       0.00000000
Te      -7.86460000      -2.27031446       1.34927500
Te      -7.86460000       2.27031446      -1.34927500
Ir      -3.93230000      -6.81094339       0.00000000
Te      -1.96615000      -5.67578616       1.34927500
Te      -1.96615000       5.67578616      -1.34927500
Ir      -5.89845000      -3.40547170       0.00000000
Te      -3.93230000       4.54062893       1.34927500
Te      -3.93230000      -4.54062893      -1.34927500
Ir      -3.93230000       0.00000000       0.00000000
Te      -1.96615000       1.13515723       1.34927500
Te      -1.96615000      -1.13515723      -1.34927500
Ir      -5.89845000       3.40547170       0.00000000
Te      -3.93230000      -2.27031446       1.34927500
Te      -3.93230000       2.27031446      -1.34927500
Pb       0.00000000       0.00000000       3.210853292
Pb       3.93230000       0.00000000       3.210853292
K_POINTS automatic
2 8 1 0 0 0

-- 
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Tel:  +49 (0)341 97 36456

email: thomas.brumme at uni-leipzig.de



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