[QE-users] fft order too large
Paolo Giannozzi
p.giannozzi at gmail.com
Thu Apr 25 17:57:17 CEST 2019
Because symmetries are computed anyway, then the number of symmetries is
set to 1. The information on fractional translations is thus still there.
Updated patch attached
Paolo
On Thu, Apr 25, 2019 at 4:21 PM Thomas Brumme <thomas.brumme at uni-leipzig.de>
wrote:
> Dear Paolo,
>
> thanks. The patch is working. Yet, I don't understand why. Usually
> activating tefield disables symmetries,
> so the fractional translations shouldn't be important. Anyway, it works :)
>
> Thomas
>
> On 4/25/19 3:37 PM, Paolo Giannozzi wrote:
>
> Very funny. I think I know why: it's a highly nonlocal effect of a small
> change I recently did to get rid of an old and annoying problem with
> fractional translations not commensurate with FFT grid. Apparently the code
> found a fractional translation 1/13 and tried to make the FFT grid
> commensurate with it. Please try the attached patch
>
> Paolo
>
> On Thu, Apr 25, 2019 at 1:04 AM Dr. Thomas Brumme <
> thomas.brumme at uni-leipzig.de> wrote:
>
>> OK, sorry, my bad. First of all, the number of states has of course
>> nothing to
>> do with the fft dimension.
>>
>> But I now found a different weird thing:
>> Another input, with the very same structure, except the position of the 2
>> Pb
>> atoms, is working - well, it gets past the point and at least prints
>> the memory
>> requirements and then I stop it...
>>
>> This:
>>
>> Pb 0.00000000 0.00000000 3.210853292
>> Pb 3.93230000 0.00000000 3.210853292
>>
>> is now
>>
>> Pb -0.000014214 -0.000075210 3.369160329
>> Pb 23.593818848 -0.000074795 3.369161551
>>
>> This makes no sense.
>>
>> Thomas
>>
>> Zitat von "Dr. Thomas Brumme" <thomas.brumme at uni-leipzig.de>:
>>
>> > 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
>> >>>
>> >>> _______________________________________________
>> >>> Quantum Espresso is supported by MaX (
>> www.max-centre.eu/quantum-espresso)
>> >>> users mailing list users at lists.quantum-espresso.org
>> >>> https://lists.quantum-espresso.org/mailman/listinfo/users
>> >>
>> >>
>> >>
>> >> --
>> >> 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
>> >
>> >
>> >
>> > _______________________________________________
>> > Quantum Espresso is supported by MaX (
>> www.max-centre.eu/quantum-espresso)
>> > users mailing list users at lists.quantum-espresso.org
>> > https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>>
>>
>>
>
> --
> 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
>
>
> --
> 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
>
>
--
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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