[QE-users] fft order too large
Thomas Brumme
thomas.brumme at uni-leipzig.de
Wed Apr 24 16:46:51 CEST 2019
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: thomas.brumme at uni-leipzig.de
More information about the users
mailing list