[QE-users] No IR vibrational peak

[홍장희]

I expect the THz regions. 


     Program DYNMAT v.6.6 starts on 30Nov2022 at 13: 3: 6

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details at
      http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on    64 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =      64
     Fft bands division:     nmany     =       1

     Reading Dynamical Matrix from file dmat.ice
     Message from routine latgen:
     nonexistent bravais lattice
     ...Force constants read
     ...epsilon and Z* not read (not found on file)
     Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| =    0.000000E+00
     Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||=    1.672276E+00
     A direction for q was not specified:TO-LO splitting will be absent

     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    -75.79   -2.2720    0.0000
    2    -37.24   -1.1165    0.0000
    3     -0.00   -0.0000    0.0000
    4     -0.00   -0.0000    0.0000
    5     -0.00   -0.0000    0.0000
    6      0.00    0.0000    0.0000
    7      0.00    0.0000    0.0000
    8      0.00    0.0000    0.0000
    9     36.64    1.0984    0.0000
   10     54.73    1.6407    0.0000
   11    102.53    3.0739    0.0000
   12    149.04    4.4681    0.0000
   13    164.93    4.9445    0.0000
   14    192.72    5.7776    0.0000
   15    227.66    6.8250    0.0000
   16    267.36    8.0153    0.0000
   17    285.24    8.5512    0.0000
   18    293.18    8.7892    0.0000
   19    321.99    9.6530    0.0000
   20    369.50   11.0774    0.0000
   21    412.30   12.3604    0.0000
   22    451.21   13.5268    0.0000
   23    632.85   18.9724    0.0000
   24    684.68   20.5261    0.0000
   25   1496.53   44.8648    0.0000
   26   1555.61   46.6361    0.0000
   27   1580.23   47.3741    0.0000
   28   1631.14   48.9004    0.0000
   29   2740.44   82.1563    0.0000
   30   3471.91  104.0852    0.0000
   31   3529.84  105.8220    0.0000
   32   3638.44  109.0778    0.0000
   33   3669.62  110.0124    0.0000
   34   3749.35  112.4027    0.0000
   35   3753.60  112.5302    0.0000
   36   3885.63  116.4882    0.0000

     DYNMAT       :      0.81s CPU      1.22s WALL

this is my dymat  outfile.
Can you tell me how enable the calculation of dielectric constant and effective charges?

Thanks
jang
-----------------------원본 메세지-----------------------
보낸사람: "Lorenzo Paulatto"<lorenzo.paulatto at cnrs.fr>
받는사람: users at lists.quantum-espresso.org
보낸날짜: 2022-11-28 18:14:12 GMT +0900 (Asia/Seoul)제목: Re: [QE-users] No IR vibrational peak
 
 
Dear Janglight,
where did you expect the peak to appear exactly ?  The classification of peaks as IR or Raman active is in the output of phonon, which you did not post. The program dynmat can also give the cross-section, but you need to enable the calculation of dielectric constant and effective charges.
Kind regards
p.s. The square threshold of 1.d-14 is probably not tight enough.
On 28/11/2022 03:37, 홍장희 wrote:   
 
Hi, 
 
I was calculated ice cluster's vibration using ph.x. 
 
but no IR peaks appeared. 
 
I don't know the reason. 
 
here my input & output 
 
Normal modes for Wurtzite 
 &inputph 
  tr2_ph=1.0d-14, 
  prefix='ice_scf', 
  outdir='./out/' 
  epsil=.false., 
  trans=.true., 
  asr=.true. 
  fildyn='dmat.ice' 
 / 
 0.0 0.0 0.0 

  
Thanks  
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