[QE-users] fft order too large
Dr. Thomas Brumme
thomas.brumme at uni-leipzig.de
Thu Apr 25 00:16:02 CEST 2019
Dear Paolo,
thanks for the suggestion which I also found in the mail archive but I'm also
wondering why it was working with older versions of the code but not with
newer. Also, I don't understand what should be the problem with the input.
Sure, it is a large system, but on the other hand I already calculated even
larger systems. Is it just the combination of large cell+a lot of electrons
and SOC?
Regards
Thomas
Zitat von Paolo Giannozzi <p.giannozzi at gmail.com>:
> 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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