Patches are applied as follows: patch p1 < "file containing the patch", from the main QE directory, but v.6.5 already contains that fix, so if v.6.5 yields that message, there is a different problem
Paolo On Sun, Apr 19, 2020 at 2:02 PM rekha sharma <[email protected]> wrote: > 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 <[email protected]> > Date: Thu, Apr 25, 2019 at 7:08 PM > Subject: Re: [QE-users] fft order too large > To: Dr. Thomas Brumme <[email protected]> > Cc: Quantum Espresso users Forum <[email protected]> > > > 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 < > [email protected]> 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" <[email protected]>: >> >> > 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 <[email protected]>: >> > >> >> 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 < >> [email protected]> >> >> 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 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
