[Pw_forum] About q2r.x problem

[yhho]

Dear all
I am doing the phonon calculation now.
There's a waring message in output file when I was runing the q2r.x.

      fft-check warning: sum of imaginary terms = .1207107E-07

And when I ran matdyn.x, the other error appeared:

     Message from routine matdyn:
     Z* not found in file AuC444.fc, TO-LO splitting at q=0 will be absent!
     A direction for q was not specified:TO-LO splitting will be absent
     Message from routine matdyn:
     Z* not found in file AuC444.fc, TO-LO splitting at q=0 will be absent!
     A direction for q was not specified:TO-LO splitting will be absent

Although I still can get the xxx.freq to plot phonon dispersion, but the result was not great. 
I would like to ask that wether those warning and error are important or not?
How could I improve that?

 (scf.in)
 &control
    calculation ='scf'
    restart_mode ='from_scratch'
    pseudo_dir ='/lustre/lwork/dyyang/bin/espresso-4.0.3/pseudo/'
    outdir ='./'
    prefix ='AuC'
 /
 &system
    ibrav =4
    celldm(1)=  4.65217057370607
    celldm(3)=  6.0000
    nat =  4 ,
    ntyp =  1 ,
    ecutwfc = 60.0,
    ecutrho =  600.0,
    nosym=.FALSE.
    occupations ='smearing',
    smearing = "fd"
    degauss= 0.01
 /
 &electrons
    conv_thr =   1.0d-12
    electron_maxstep = 100
 /
&IONS
    ion_dynamics = 'bfgs',
/
 &CELL
     cell_dynamics='bfgs',
/
ATOMIC_SPECIES
  C 12.0107 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
C        0.000000000   1.000000000  -0.109494500
C        0.333333333   0.666666667  -0.109385116
C        0.666666667  -0.666666667   0.468858184
C        0.333333333   0.666666667   0.468747968

K_POINTS automatic
6 6 4 0 0 0


 (ph.in)
phonons of AuC
 &inputph
  tr2_ph=1.0d-15,
  ldisp=.true.,
  nq1=8, nq2=8, nq3=1
  amass(1)= 12.0107
  prefix='AuC',
  outdir='./'
  fildyn='AuC.dyn',
  fildrho='disp.drho'
 /


thanks a lot

Best regards,

--
Yu-Han Ho
Research Assistant
Institute of Atomic and Molecular Sciences(IAMS), lab503
No. 1, Roosevelt Rd., Sec. 4, Taipei, 10617, Taiwan
Tel: 886-2-2362-0212

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