[QE-users] fft order too large
Paolo Giannozzi
p.giannozzi at gmail.com
Wed Apr 24 22:35:44 CEST 2019
There is a check on FFT dimensions exceeding a maximum value of 2049. There
is no deep reason for that, just the assumption that such a large value
cannot be due to other than a mistake in the input data. You may easily
increase that limit (if you really need more than 2049: do you? sure?) by
editing FFTXlib/fft_param.f90
Paolo
On Wed, Apr 24, 2019 at 4:48 PM Thomas Brumme <thomas.brumme at uni-leipzig.de>
wrote:
> 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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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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