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
