[Pw_forum] A question about the Ph.x code.

[Filipe Camargo Dalmatti Alves Lima]

Dear QE users,

I am having a problem regarding the ph.x /dynmat codes,

I am investigating an oxide cluster containing metal ions using a
supercell approach (at least 6A of vaccum in all directions).
I couldn't converge the system without the "smearing" option (which is
normally used to treat metal systems) even though my system has a gap.
Due to the supercell approach, I have chosen only gamma k-point.

When I submit the ph.x, it finishes without any error or warning message.
However, when I calculate the dynmat to extract the results, it
doesn't show me the IR activity

I have attached below a part of the dynmat result.

Do you know any hints am I doing wrongly? I am using the QE version
5.0, US-PP and PBE Exc.

Thank you for your attention,
This is my first time investigating IR properties.
(I studied the examples within the QE folder and the tutorials in the
QE website. )

Best regards,
________________________________________
Filipe Camargo Dalmatti Alves Lima
PhD Student
University of São Paulo, Physics Institute, Materials Physics
Department, Nanomol Group, Brazil.

########################################################

    ...Force constants read
     ...epsilon and Z* not read (not found on file)
     A direction for q was not specified:TO-LO splitting will be absent
     Max |d(i,j)-d*(j,i)| =  0.058265
     Max |d(i,j)-d*(j,i)|/|d(i,j)|: 189.4604%

     Polarizability (A^3 units)
     multiply by 1.000000 for Clausius-Mossotti correction
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000
         0.000000    0.000000    0.000000

     IR activities are in (D/A)^2/amu units

# mode   [cm-1]    [THz]      IR
    1   -214.16   -6.4202    0.0000
    2   -177.79   -5.3300    0.0000
    3   -148.87   -4.4631    0.0000
    4   -123.72   -3.7090    0.0000
    5   -110.65   -3.3173    0.0000
    6    -94.07   -2.8201    0.0000
    7    -88.21   -2.6445    0.0000
    8    -84.06   -2.5200    0.0000
    9    -76.63   -2.2974    0.0000
   10    -75.77   -2.2717    0.0000
   11    -68.21   -2.0449    0.0000
    ...
################## my ph.x input #################

 &inputph
  tr2_ph=1.0d-14,
  prefix='NbO_opt',
  amass(1)=15.99,
  amass(2)=92.92,
  epsil=.false.,
  trans=.true.,
  fildyn='NbO_opt.dyn',
  niter_ph=100,
  recover=.true.,
 /
 0.0 0.0 0.0