<div dir="ltr"><div>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 <br></div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Apr 24, 2019 at 4:48 PM Thomas Brumme <<a href="mailto:thomas.brumme@uni-leipzig.de">thomas.brumme@uni-leipzig.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear all,<br>
<br>
I have a problem running some old input with newer version of QE.<br>
I'm always getting, nearly at the beginning of the run, right after:<br>
<br>
Subspace diagonalization in iterative solution of the eigenvalue <br>
problem:<br>
a serial algorithm will be used<br>
<br>
the error:<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine good_fft_order (2050):<br>
fft order too large<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
The very same input is running with versions 6.1, 6.2.1, 6.2.2.<br>
It stops working with some dev version after 6.3 and is not working<br>
with version 6.4.1.<br>
<br>
I have absolutely no clue why it is not working. I'll paste the input<br>
below. Even if it is a large system I would call it a MWE as the calculation<br>
is not starting.<br>
<br>
Um, and all versions I tested where compiled with the ifort version 18.0.3<br>
using the intel mkl and scalapack libraries.<br>
<br>
Thanks for your help!<br>
<br>
Thomas<br>
<br>
Input:<br>
<br>
&control<br>
calculation = 'relax',<br>
restart_mode = 'from_scratch',<br>
prefix = '2Pb_line_1',<br>
wf_collect = .true.,<br>
pseudo_dir = '/home/tbrumme/structures/IrTe2/',<br>
outdir = '/scratch/tbrumme/',<br>
verbosity = 'high',<br>
nstep = 300,<br>
tefield = .true.,<br>
dipfield = .true.,<br>
/<br>
&system<br>
ibrav = 0,<br>
nat = 158,<br>
ntyp = 3,<br>
ecutwfc = 60,<br>
ecutrho = 480,<br>
occupations = 'smearing',<br>
smearing = 'gauss',<br>
degauss = 0.05,<br>
vdw_corr = 'DFT-D3',<br>
lspinorb=.true.<br>
noncolin=.TRUE.<br>
emaxpos = 0.5,<br>
eopreg = 0.03,<br>
edir = 3,<br>
eamp = 0.0,<br>
/<br>
&electrons<br>
electron_maxstep = 250,<br>
diagonalization = 'david',<br>
mixing_mode = 'plain',<br>
mixing_beta = 0.2,<br>
conv_thr = 1.0d-8,<br>
/<br>
&IONS<br>
ion_dynamics='bfgs',<br>
/<br>
CELL_PARAMETERS angstrom<br>
51.11990000 0.00000000 0.00000000<br>
0.00000000 13.62188678 0.00000000<br>
0.00000000 0.00000000 20.00000000<br>
ATOMIC_SPECIES<br>
Ir 192.2173 Ir.rel-pbe-spn-kjpaw_psl.1.0.0.UPF<br>
Te 127.603 Te.rel-pbe-n-kjpaw_psl.1.0.0.UPF<br>
Pb 207.2 Pb.rel-pbe-dn-kjpaw_psl.1.0.0.UPF<br>
ATOMIC_POSITIONS angstrom<br>
Ir 0.00000000 0.00000000 0.00000000<br>
Te 1.96615000 1.13515723 1.34927500<br>
Te 1.96615000 -1.13515723 -1.34927500<br>
Ir -1.96615000 3.40547170 0.00000000<br>
Te 0.00000000 -2.27031446 1.34927500<br>
Te 0.00000000 2.27031446 -1.34927500<br>
Ir 0.00000000 -6.81094339 0.00000000<br>
Te 1.96615000 -5.67578616 1.34927500<br>
Te 1.96615000 5.67578616 -1.34927500<br>
Ir -1.96615000 -3.40547170 0.00000000<br>
Te 0.00000000 4.54062893 1.34927500<br>
Te 0.00000000 -4.54062893 -1.34927500<br>
Ir 3.93230000 -6.81094339 0.00000000<br>
Te 5.89845000 -5.67578616 1.34927500<br>
Te 5.89845000 5.67578616 -1.34927500<br>
Ir 1.96615000 -3.40547170 0.00000000<br>
Te 3.93230000 4.54062893 1.34927500<br>
Te 3.93230000 -4.54062893 -1.34927500<br>
Ir 3.93230000 0.00000000 0.00000000<br>
Te 5.89845000 1.13515723 1.34927500<br>
Te 5.89845000 -1.13515723 -1.34927500<br>
Ir 1.96615000 3.40547170 0.00000000<br>
Te 3.93230000 -2.27031446 1.34927500<br>
Te 3.93230000 2.27031446 -1.34927500<br>
Ir 7.86460000 -6.81094339 0.00000000<br>
Te 9.83075000 -5.67578616 1.34927500<br>
Te 9.83075000 5.67578616 -1.34927500<br>
Ir 5.89845000 -3.40547170 0.00000000<br>
Te 7.86460000 4.54062893 1.34927500<br>
Te 7.86460000 -4.54062893 -1.34927500<br>
Ir 7.86460000 0.00000000 0.00000000<br>
Te 9.83075000 1.13515723 1.34927500<br>
Te 9.83075000 -1.13515723 -1.34927500<br>
Ir 5.89845000 3.40547170 0.00000000<br>
Te 7.86460000 -2.27031446 1.34927500<br>
Te 7.86460000 2.27031446 -1.34927500<br>
Ir 11.79690000 -6.81094339 0.00000000<br>
Te 13.76305000 -5.67578616 1.34927500<br>
Te 13.76305000 5.67578616 -1.34927500<br>
Ir 9.83075000 -3.40547170 0.00000000<br>
Te 11.79690000 4.54062893 1.34927500<br>
Te 11.79690000 -4.54062893 -1.34927500<br>
Ir 11.79690000 0.00000000 0.00000000<br>
Te 13.76305000 1.13515723 1.34927500<br>
Te 13.76305000 -1.13515723 -1.34927500<br>
Ir 9.83075000 3.40547170 0.00000000<br>
Te 11.79690000 -2.27031446 1.34927500<br>
Te 11.79690000 2.27031446 -1.34927500<br>
Ir 15.72920000 -6.81094339 0.00000000<br>
Te 17.69535000 -5.67578616 1.34927500<br>
Te 17.69535000 5.67578616 -1.34927500<br>
Ir 13.76305000 -3.40547170 0.00000000<br>
Te 15.72920000 4.54062893 1.34927500<br>
Te 15.72920000 -4.54062893 -1.34927500<br>
Ir 15.72920000 0.00000000 0.00000000<br>
Te 17.69535000 1.13515723 1.34927500<br>
Te 17.69535000 -1.13515723 -1.34927500<br>
Ir 13.76305000 3.40547170 0.00000000<br>
Te 15.72920000 -2.27031446 1.34927500<br>
Te 15.72920000 2.27031446 -1.34927500<br>
Ir 19.66150000 -6.81094339 0.00000000<br>
Te 21.62765000 -5.67578616 1.34927500<br>
Te 21.62765000 5.67578616 -1.34927500<br>
Ir 17.69535000 -3.40547170 0.00000000<br>
Te 19.66150000 4.54062893 1.34927500<br>
Te 19.66150000 -4.54062893 -1.34927500<br>
Ir 19.66150000 0.00000000 0.00000000<br>
Te 21.62765000 1.13515723 1.34927500<br>
Te 21.62765000 -1.13515723 -1.34927500<br>
Ir 17.69535000 3.40547170 0.00000000<br>
Te 19.66150000 -2.27031446 1.34927500<br>
Te 19.66150000 2.27031446 -1.34927500<br>
Ir 23.59380000 -6.81094339 0.00000000<br>
Te 25.55995000 -5.67578616 1.34927500<br>
Te 25.55995000 5.67578616 -1.34927500<br>
Ir 21.62765000 -3.40547170 0.00000000<br>
Te 23.59380000 4.54062893 1.34927500<br>
Te 23.59380000 -4.54062893 -1.34927500<br>
Ir 23.59380000 0.00000000 0.00000000<br>
Te 25.55995000 1.13515723 1.34927500<br>
Te 25.55995000 -1.13515723 -1.34927500<br>
Ir 21.62765000 3.40547170 0.00000000<br>
Te 23.59380000 -2.27031446 1.34927500<br>
Te 23.59380000 2.27031446 -1.34927500<br>
Ir -23.59380000 -6.81094339 0.00000000<br>
Te -21.62765000 -5.67578616 1.34927500<br>
Te -21.62765000 5.67578616 -1.34927500<br>
Ir -25.55995000 -3.40547170 0.00000000<br>
Te -23.59380000 4.54062893 1.34927500<br>
Te -23.59380000 -4.54062893 -1.34927500<br>
Ir -23.59380000 0.00000000 0.00000000<br>
Te -21.62765000 1.13515723 1.34927500<br>
Te -21.62765000 -1.13515723 -1.34927500<br>
Ir -25.55995000 3.40547170 0.00000000<br>
Te -23.59380000 -2.27031446 1.34927500<br>
Te -23.59380000 2.27031446 -1.34927500<br>
Ir -19.66150000 -6.81094339 0.00000000<br>
Te -17.69535000 -5.67578616 1.34927500<br>
Te -17.69535000 5.67578616 -1.34927500<br>
Ir -21.62765000 -3.40547170 0.00000000<br>
Te -19.66150000 4.54062893 1.34927500<br>
Te -19.66150000 -4.54062893 -1.34927500<br>
Ir -19.66150000 0.00000000 0.00000000<br>
Te -17.69535000 1.13515723 1.34927500<br>
Te -17.69535000 -1.13515723 -1.34927500<br>
Ir -21.62765000 3.40547170 0.00000000<br>
Te -19.66150000 -2.27031446 1.34927500<br>
Te -19.66150000 2.27031446 -1.34927500<br>
Ir -15.72920000 -6.81094339 0.00000000<br>
Te -13.76305000 -5.67578616 1.34927500<br>
Te -13.76305000 5.67578616 -1.34927500<br>
Ir -17.69535000 -3.40547170 0.00000000<br>
Te -15.72920000 4.54062893 1.34927500<br>
Te -15.72920000 -4.54062893 -1.34927500<br>
Ir -15.72920000 0.00000000 0.00000000<br>
Te -13.76305000 1.13515723 1.34927500<br>
Te -13.76305000 -1.13515723 -1.34927500<br>
Ir -17.69535000 3.40547170 0.00000000<br>
Te -15.72920000 -2.27031446 1.34927500<br>
Te -15.72920000 2.27031446 -1.34927500<br>
Ir -11.79690000 -6.81094339 0.00000000<br>
Te -9.83075000 -5.67578616 1.34927500<br>
Te -9.83075000 5.67578616 -1.34927500<br>
Ir -13.76305000 -3.40547170 0.00000000<br>
Te -11.79690000 4.54062893 1.34927500<br>
Te -11.79690000 -4.54062893 -1.34927500<br>
Ir -11.79690000 0.00000000 0.00000000<br>
Te -9.83075000 1.13515723 1.34927500<br>
Te -9.83075000 -1.13515723 -1.34927500<br>
Ir -13.76305000 3.40547170 0.00000000<br>
Te -11.79690000 -2.27031446 1.34927500<br>
Te -11.79690000 2.27031446 -1.34927500<br>
Ir -7.86460000 -6.81094339 0.00000000<br>
Te -5.89845000 -5.67578616 1.34927500<br>
Te -5.89845000 5.67578616 -1.34927500<br>
Ir -9.83075000 -3.40547170 0.00000000<br>
Te -7.86460000 4.54062893 1.34927500<br>
Te -7.86460000 -4.54062893 -1.34927500<br>
Ir -7.86460000 0.00000000 0.00000000<br>
Te -5.89845000 1.13515723 1.34927500<br>
Te -5.89845000 -1.13515723 -1.34927500<br>
Ir -9.83075000 3.40547170 0.00000000<br>
Te -7.86460000 -2.27031446 1.34927500<br>
Te -7.86460000 2.27031446 -1.34927500<br>
Ir -3.93230000 -6.81094339 0.00000000<br>
Te -1.96615000 -5.67578616 1.34927500<br>
Te -1.96615000 5.67578616 -1.34927500<br>
Ir -5.89845000 -3.40547170 0.00000000<br>
Te -3.93230000 4.54062893 1.34927500<br>
Te -3.93230000 -4.54062893 -1.34927500<br>
Ir -3.93230000 0.00000000 0.00000000<br>
Te -1.96615000 1.13515723 1.34927500<br>
Te -1.96615000 -1.13515723 -1.34927500<br>
Ir -5.89845000 3.40547170 0.00000000<br>
Te -3.93230000 -2.27031446 1.34927500<br>
Te -3.93230000 2.27031446 -1.34927500<br>
Pb 0.00000000 0.00000000 3.210853292<br>
Pb 3.93230000 0.00000000 3.210853292<br>
K_POINTS automatic<br>
2 8 1 0 0 0<br>
<br>
-- <br>
Dr. rer. nat. Thomas Brumme<br>
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry<br>
Leipzig University<br>
Phillipp-Rosenthal-Strasse 31<br>
04103 Leipzig<br>
<br>
Tel: +49 (0)341 97 36456<br>
<br>
email: <a href="mailto:thomas.brumme@uni-leipzig.de" target="_blank">thomas.brumme@uni-leipzig.de</a><br>
<br>
_______________________________________________<br>
Quantum Espresso is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>