Dear Dr. Paolo, I am ruing a case and got "fft order too large" error. I tried with QE version 6.4.1 and 6.5 and error persists. Then I found the this email where you supplied a patch (frac-patch.diffs).
may I ask you how to apply this patch? Thank you very much. Best Wishes, Ms. Rekha From: Paolo Giannozzi <p.gianno...@gmail.com> Date: Thu, Apr 25, 2019 at 7:08 PM Subject: Re: [QE-users] fft order too large To: Dr. Thomas Brumme <thomas.bru...@uni-leipzig.de> Cc: Quantum Espresso users Forum <users@lists.quantum-espresso.org> 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.bru...@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.bru...@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.gianno...@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.bru...@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 > > -- Best wishes Ms. Rekha
frac-patch.diffs
Description: Binary data
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