[QE-users] Fortran runtime error in q2r

[Fabrizio Cossu]

   Dear Quantum ESPRESSO users,
I'm computing the phonon dispersion for a metallic single-layer transition
metal dichalcogenides;
after computing the force constants on a q-grid, I use the q2r.x transform
program to bring the force constants into real space. At this point, I get
the following error:
********************************************************
[...]
      fft-check warning: sum of imaginary terms = 9.642734E-08

   Preparing gamma for a2F

At line 511 of file do_q2r.f90 (unit = 51, file = 'elph_dir/a2Fq2r.51.12')
Fortran runtime error: Bad real number in item 1 of list input

Error termination. Backtrace:
#0  0x2b365ccad658 in read_real
        at ../../../libgfortran/io/list_read.c:2026
#1  0x2b365ccaf3bd in list_formatted_read_scalar
        at ../../../libgfortran/io/list_read.c:2179
#2  0x406553 in ???
[...]
********************************************************
The file it refers to ('elph_dir/a2Fq2r.51.12') has numbers, as far as I
can see. Here's an abstract:
********************************************************
   5.0000000000000001E-004 -0.40917555956654361
23.095807820311386
          12

     Dynamical  Matrix in cartesian axes

     q = (   -0.192450090   0.500000000   0.000000000 )

    1    1
 21.95042583  0.00000000  -14.51698917 19.72210963    0.00000000  0.00000000
-14.51698917-19.72210963   34.15919268  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
[...]
********************************************************
The error seems to arise from lack of space between two numbers, like the
first two in the second line of the grid above (-14.51698917 and
-19.72210963).
Is having (relatively) large numbers is always unphysical (and therefore
it's good to have the program stop)? The system I'm looking at should have
some instabilities.

   Thank you in advance for your comments.

   Kind regards,
   Fabrizio

--
Fabrizio Cossu
postdoctoral fellow at APCTP (Asia Pacific Center for Theoretical Physics),
--
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