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 > > -- > 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: [email protected] > > _______________________________________________ > 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
