[QE-users] fft order too large
Thomas Brumme
thomas.brumme at uni-leipzig.de
Thu Apr 25 16:21:55 CEST 2019
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 <mailto: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
> <mailto: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
> <mailto: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 <mailto: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
> <mailto:thomas.brumme at uni-leipzig.de>
> >>>
> >>> _______________________________________________
> >>> Quantum Espresso is supported by MaX
> (www.max-centre.eu/quantum-espresso
> <http://www.max-centre.eu/quantum-espresso>)
> >>> users mailing list users at lists.quantum-espresso.org
> <mailto: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
> <http://www.max-centre.eu/quantum-espresso>)
> > users mailing list users at lists.quantum-espresso.org
> <mailto: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
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