[QE-users] phonon calculation : Vibrational frequency with no intensity

Abdulla Bin Afif abdulla.binafif at ntnu.no
Tue May 5 21:32:30 CEST 2020


Hi QE community ,

I am trying to calculate IR vibration frequency modes of TMA (trimethylaluminum ) organometallic, I am getting the frequency values but not the intensity. The procedure works well for CO2 molecule, where I can see both vibrational frequency and intensity. I am not sure why it doesn't work for TMA, I tried changing the, 1. Occupations, from Gaussian to fixed in scf , 2. Epsil to true in ph.x , 3. Changed the k points, but it doesn't work.

The steps I am doing are,      1. Scf,                           2. Ph.x                       3. dynmat.x

Pw. In
&CONTROL
  calculation = 'scf',
  outdir = '.',
  prefix = 'calc',
  pseudo_dir = '.',
  tprnfor = .true.,
  tstress = .true.,
/
&SYSTEM
  degauss =   0.00734986475817d0,
  ecutrho =   367.493237909d0,
  ecutwfc =   36.7493237909d0,
  ibrav=0,
  nat = 13,
  ntyp = 3,
  occupations = 'fixed',
  smearing = 'cold',
  input_dft='PBE',
/
&ELECTRONS
  diagonalization='david',
  conv_thr=7.34986475817e-07,
  mixing_mode='plain',
  electron_maxstep=100,
  mixing_beta=0.7d0,
/
CELL_PARAMETERS angstrom
    15.000000000       0.0000000000       0.0000000000
    0.0000000000       15.000000000       0.0000000000
    0.0000000000       0.0000000000       15.000000000

ATOMIC_SPECIES
Al     26.98154 Al.UPF,
C      12.011 C.UPF,
H      1.00794 H.UPF,
ATOMIC_POSITIONS {crystal}
Al           0.5344800000       0.5466800000       0.5342700000
C            0.4242100000       0.6103500000       0.5344500000
C            0.6447600000       0.6103500000       0.5344500000
C            0.5344800000       0.4193500000       0.5344500000
H            0.4032300000       0.6226500000       0.4659700000
H            0.3735600000       0.5709800000       0.5685900000
H            0.4329000000       0.6737500000       0.5688800000
H            0.6657400000       0.6222700000       0.6029900000
H            0.6954000000       0.5711800000       0.5000900000
H            0.6360700000       0.6739400000       0.5003700000
H            0.5343200000       0.3950300000       0.4659700000
H            0.5939000000       0.3951800000       0.5685900000
H            0.4752400000       0.3951800000       0.5688800000
K_POINTS (automatic)
1 1 1 0 0 0

Ph.in
Normal modes for TMA
&inputph
  tr2_ph=1.0d-12,
  prefix='calc',
  amass(1)=26.98,
  amass(2)=12.011,
  amass(3)=1.00794,
  outdir='./'
  trans=.true.,
 asr=.true.,
   fildyn='dmat.TMA'
/
0.0 0.0 0.0

dm.in
& input fildyn='dmat.TMA', asr='zero-dim' /

dm.out
  Program DYNMAT v.6.4.1 starts on  5May2020 at 12:27:40

     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 & OpenMP), running on      24 processor cores
     Number of MPI processes:                24
     Threads/MPI process:                     1

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =      24

     Reading Dynamical Matrix from file dmat.TMA
    ...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)||=    3.710913E-01
     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   -498.14  -14.9339    0.0000
    2   -439.13  -13.1647    0.0000
    3   -414.02  -12.4119    0.0000
    4   -343.48  -10.2972    0.0000
    5   -273.35   -8.1950    0.0000
    6   -226.68   -6.7958    0.0000
    7   -120.77   -3.6206    0.0000
    8     -4.54   -0.1361    0.0000
    9     -1.61   -0.0482    0.0000
   10     -1.02   -0.0307    0.0000
   11      1.26    0.0377    0.0000
   12      7.19    0.2154    0.0000
   13     74.46    2.2324    0.0000
   14    220.15    6.5999    0.0000
   15    411.75   12.3439    0.0000
   16    529.26   15.8669    0.0000
   17    611.01   18.3177    0.0000
   18    646.47   19.3806    0.0000
   19    673.65   20.1955    0.0000
   20    751.68   22.5349    0.0000
   21    792.17   23.7485    0.0000
   22   1061.21   31.8144    0.0000
   23   1077.23   32.2945    0.0000
   24   1091.77   32.7305    0.0000
   25   1337.17   40.0873    0.0000
   26   1338.69   40.1330    0.0000
   27   1345.59   40.3398    0.0000
   28   1346.59   40.3699    0.0000
   29   1358.78   40.7352    0.0000
   30   1366.21   40.9581    0.0000
   31   2858.21   85.6871    0.0000
   32   2944.10   88.2618    0.0000
   33   3077.75   92.2687    0.0000
   34   3170.75   95.0567    0.0000
   35   3178.78   95.2974    0.0000
   36   3181.27   95.3721    0.0000
   37   3186.56   95.5307    0.0000
   38   3190.00   95.6339    0.0000
   39   3195.97   95.8129    0.0000
     DYNMAT       :      0.15s CPU      0.54s WALL

   This run was terminated on:  12:27:40   5May2020

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=



Thanks and Regards,

Abdulla Bin Afif
Ph.D. Candidate
Norwegian University of Science and Technology (NTNU)
MTP - Department of Mechanical and Industrial Engineering
Richard Birkelandsvei 2b
NO-7491 Trondheim. Norway

Email: abdulla.binafif at ntnu.no<mailto:abdulla.binafif at ntnu.no>
Mobil: +47 41348358

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