[QE-users] q2r error

[Hang Hu]

Hello,
When use q2r.x I got the follow error trying to read the dynamic matrix file.
I/O syntax error, unit 1, file dmat.TiN1

This is my ph and q2r input

 &inputph
  tr2_ph=1.0d-14,
  prefix='pwscf',
  amass(1)=47.867
  amass(2)=14.007,
  outdir='/home/hanghu/scratch/TiN/phonon/reduce-q/'
  epsil=.false.,
  lraman=.false.,
  ldisp=.true.,
  max_seconds=428400,
  nq1 =2, nq2=2, nq3=2
  fildyn='dmat.TiN',
 /

&input
   fildyn='dmat.TiN', zasr='crystal', flfrc='TiN.fc'
 /

This is the first part of my dmat.TiN1

Dynamical matrix file
Normal modes for AA
  2    8  0  8.1071141  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
Basis vectors
      1.000000000    0.000000000    0.000000000
      0.000000000    1.000000000    0.000000000
      0.000000000    0.000000000    1.000000000
           1  'Ti  '    43628.1015381455
           2  'N   '    12766.5994995467
    1    1      0.5000000000      0.5000000000      0.5000000000
    2    1      0.5000000000      0.0000000000      0.0000000000
    3    1      0.0000000000      0.5000000000      0.0000000000
    4    1      0.0000000000      0.0000000000      0.5000000000
    5    2      0.0000000000      0.0000000000      0.0000000000
    6    2      0.0000000000      0.5000000000      0.5000000000
    7    2      0.5000000000      0.0000000000      0.5000000000
    8    2      0.5000000000      0.5000000000      0.0000000000

     Dynamical  Matrix in cartesian axes

     q = (    0.000000000   0.000000000   0.000000000 )

    1    1
  0.42741275  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000    0.42741275  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000    0.00000000  0.00000000    0.42741275  0.00000000
    1    2
  1.45316469  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000   -0.86042620  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000    0.00000000  0.00000000   -0.86042620  0.00000000
    1    3
 -0.86042620  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000    1.45316469  0.00000000    0.00000000  0.00000000
  0.00000000  0.00000000    0.00000000  0.00000000   -0.86042620  0.00000000
    1    4


Any help would be appreciated.

Regards,

Hang Hu
PhD Candidate
Department of Chemistry and Biochemistry
Concordia University
7141 Sherbrooke Ouest, LOY-SP-557
Montréal, Québec, H4B 1R6
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