[Pw_forum] for IR calculation

Shaofeng Wang wangshaofeng at iae.ac.cn
Mon Jan 12 02:45:47 CET 2015


Dear QE users,

I am trying to calculate the IR cross section of gypsum after geometry  
optimization using ultrasoft pseudopotentials. However, I found the IR  
intensity in output file are all zero. Below is my input file for ph.x.  
Please give me some comments. Any suggestion is very appreciated.


  IR calculation for 1pcell+as
  &INPUTPH
                       outdir =  
'/home/wangshaofeng/QEcalculation/1pcell+has/tmp' ,
                       prefix = '1pcell_usp_vc' ,
                       fildyn = '1pcell+has_IR.dyn' ,
            !           fildrho = '1pcell+has_IR.drho' ,
!  epsil=.true.,
   trans=.true.,
!    lraman=.true.,
     asr=.true.
!  zue=.true.,
                     amass(1) = 15.9994,
                     amass(2) = 1.0079,
                     amass(3) = 74.9216,
                     amass(4) = 32.066,
                     amass(5) = 40.078,
                       tr2_ph = 1.0d-14 ,
  /
0 0 0

     Program PHONON v.5.1 starts on 31Dec2014 at 19:20:23

      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);
           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     4 processors
      R & G space division:  proc/nbgrp/npool/nimage =       4

    Info: using nr1, nr2, nr3 values from input

    Info: using nr1s, nr2s, nr3s values from input

      IMPORTANT: XC functional enforced from input :
      Exchange-correlation      = SLA  PZ   NOGX NOGC ( 1  1  0  0 0)
      Any further DFT definition will be discarded
      Please, verify this is what you really want


      Parallelization info
      --------------------
      sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
      Min        1186     476    140                46327    11718    1886
      Max        1187     477    141                46329    11731    1889
      Sum        4747    1905    561               185313    46899    7547


      negative rho (up, down):  1.028E-04 0.000E+00

      Calculation of q =    0.0000000   0.0000000   0.0000000



      bravais-lattice index     =           14
      lattice parameter (alat)  =      15.5218  a.u.
      unit-cell volume          =    1676.3882 (a.u.)^3
      number of atoms/cell      =           24
      number of atomic types    =            5
      kinetic-energy cut-off    =      35.0000  Ry
      charge density cut-off    =     350.0000  Ry
      convergence threshold     =      1.0E-14
      beta                      =       0.7000
      number of iterations used =            4
      Exchange-correlation      = SLA  PZ   NOGX NOGC ( 1  1  0  0 0)


      celldm(1)=   15.52183  celldm(2)=    1.00000  celldm(3)=    0.69055
      celldm(4)=   -0.15609  celldm(5)=   -0.15609  celldm(6)=   -0.70797

      crystal axes: (cart. coord. in units of alat)
                a(1) = (  0.9743  0.0290 -0.0068 )
                a(2) = ( -0.6693  0.7086 -0.0068 )
                a(3) = ( -0.1169 -0.2828  0.6367 )

      reciprocal axes: (cart. coord. in units 2 pi/alat)
                b(1) = (  1.0022  0.9524  0.6071 )
                b(2) = ( -0.0369  1.3821  0.6071 )
                b(3) = (  0.0102  0.0248  1.5835 )


      Atoms inside the unit cell:

      Cartesian axes

      site n.  atom      mass           positions (alat units)
         1     O   15.9994   tau(    1) = (    0.48991    0.10710     
0.37719  )
         2     O   15.9994   tau(    2) = (    0.29405    0.17176     
0.58088  )
         3     O   15.9994   tau(    3) = (    0.02258    0.38217     
0.57017  )
         4     H    1.0079   tau(    4) = (    0.00408    0.42381     
0.45300  )
         5     H    1.0079   tau(    5) = (    0.11562    0.30448     
0.56583  )
         6     Ca  40.0780   tau(    6) = (    0.66781    0.07293     
0.15242  )
         7     S   32.0660   tau(    7) = (    0.35105    0.03835     
0.47078  )
         8     H    1.0079   tau(    8) = (    0.18053    0.44322     
0.25544  )
         9     H    1.0079   tau(    9) = (    0.34600    0.41971     
0.14535  )
        10     O   15.9994   tau(   10) = (    0.30278    0.41655     
0.25944  )
        11     O   15.9994   tau(   11) = (   -0.00486    0.48449     
0.27280  )
        12     O   15.9994   tau(   12) = (   -0.20964    0.58426     
0.04806  )
        13     As  74.9216   tau(   13) = (   -0.15913    0.41487     
0.15242  )
        14     Ca  40.0780   tau(   14) = (   -0.47607    0.38036     
0.47078  )
        15     H    1.0079   tau(   15) = (    0.06132    0.15492     
0.04941  )
        16     H    1.0079   tau(   16) = (    0.19507    0.05470     
0.15949  )
        17     O   15.9994   tau(   17) = (    0.16670    0.08747     
0.04540  )
        18     O   15.9994   tau(   18) = (   -0.09908    0.25663     
0.03204  )
        19     O   15.9994   tau(   19) = (   -0.31452    0.33062     
0.25679  )
        20     H    1.0079   tau(   20) = (   -0.00358    0.01620     
0.37572  )
        21     H    1.0079   tau(   21) = (   -0.16683    0.01049     
0.48856  )
        22     O   15.9994   tau(   22) = (   -0.12432    0.02691     
0.37139  )
        23     O   15.9994   tau(   23) = (    0.21648   -0.01585     
0.36068  )
        24     O   15.9994   tau(   24) = (    0.40080   -0.10840     
0.56436  )

      Computing dynamical matrix for
                     q = (   0.0000000   0.0000000   0.0000000 )

       2 Sym.Ops. (with q -> -q+G )


      G cutoff = 2135.9655  (  46329 G-vectors)     FFT grid: ( 96, 96, 72)
      G cutoff =  854.3862  (  11726 G-vectors)  smooth grid: ( 60, 60, 45)
      number of k points=    14
                        cart. coord. in units 2pi/alat
         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0740741
         k(    2) = (   0.0034141   0.0082566   0.5278176), wk =   0.1481481
         k(    3) = (  -0.0122983   0.4607082   0.2023591), wk =   0.1481481
         k(    4) = (  -0.0088842   0.4689648   0.7301767), wk =   0.1481481
         k(    5) = (  -0.0157123   0.4524516  -0.3254586), wk =   0.1481481
         k(    6) = (   0.3340785   0.3174821   0.2023589), wk =   0.1481481
         k(    7) = (   0.3374925   0.3257386   0.7301766), wk =   0.1481481
         k(    8) = (   0.3306644   0.3092255  -0.3254587), wk =   0.1481481
         k(    9) = (   0.3217802   0.7781903   0.4047180), wk =   0.1481481
         k(   10) = (   0.3251942   0.7864468   0.9325357), wk =   0.1481481
         k(   11) = (   0.3183661   0.7699337  -0.1230996), wk =   0.1481481
         k(   12) = (   0.3463767  -0.1432261  -0.0000002), wk =   0.1481481
         k(   13) = (   0.3497908  -0.1349696   0.5278175), wk =   0.1481481
         k(   14) = (   0.3429627  -0.1514827  -0.5278178), wk =   0.1481481

      PseudoPot. # 1 for O  read from file:
...........................................
  **************************************************************************
      freq (    1) =      -2.359878 [THz] =     -78.717056 [cm-1]
      freq (    2) =      -1.530923 [THz] =     -51.066079 [cm-1]
      freq (    3) =      -0.696952 [THz] =     -23.247808 [cm-1]
      freq (    4) =       2.115001 [THz] =      70.548839 [cm-1]
      freq (    5) =       3.247658 [THz] =     108.330216 [cm-1]
      freq (    6) =       3.465292 [THz] =     115.589687 [cm-1]
      freq (    7) =       3.541101 [THz] =     118.118429 [cm-1]
      freq (    8) =       3.579680 [THz] =     119.405283 [cm-1]
      freq (    9) =       3.680223 [THz] =     122.759021 [cm-1]
      freq (   10) =       4.297285 [THz] =     143.342013 [cm-1]
      freq (   11) =       4.609405 [THz] =     153.753216 [cm-1]
      freq (   12) =       4.832081 [THz] =     161.180874 [cm-1]
      freq (   13) =       5.407827 [THz] =     180.385703 [cm-1]
      freq (   14) =       5.452726 [THz] =     181.883359 [cm-1]
      freq (   15) =       5.677756 [THz] =     189.389549 [cm-1]
      freq (   16) =       5.781917 [THz] =     192.864006 [cm-1]
      freq (   17) =       6.004118 [THz] =     200.275833 [cm-1]
      freq (   18) =       6.084701 [THz] =     202.963792 [cm-1]
      freq (   19) =       6.110210 [THz] =     203.814674 [cm-1]
      freq (   20) =       6.468903 [THz] =     215.779367 [cm-1]
      freq (   21) =       6.712674 [THz] =     223.910710 [cm-1]
      freq (   22) =       7.033598 [THz] =     234.615591 [cm-1]
      freq (   23) =       7.041252 [THz] =     234.870873 [cm-1]
      freq (   24) =       7.351826 [THz] =     245.230518 [cm-1]
      freq (   25) =       8.259883 [THz] =     275.520032 [cm-1]
      freq (   26) =       8.661253 [THz] =     288.908293 [cm-1]
      freq (   27) =       8.710312 [THz] =     290.544738 [cm-1]
      freq (   28) =      10.183675 [THz] =     339.690830 [cm-1]
      freq (   29) =      10.457869 [THz] =     348.836948 [cm-1]
      freq (   30) =      10.875815 [THz] =     362.778126 [cm-1]
      freq (   31) =      11.488499 [THz] =     383.215065 [cm-1]
      freq (   32) =      11.773040 [THz] =     392.706339 [cm-1]
      freq (   33) =      12.102114 [THz] =     403.683073 [cm-1]
      freq (   34) =      12.378982 [THz] =     412.918392 [cm-1]
      freq (   35) =      12.618284 [THz] =     420.900651 [cm-1]
      freq (   36) =      13.994519 [THz] =     466.806911 [cm-1]
      freq (   37) =      14.245403 [THz] =     475.175498 [cm-1]
      freq (   38) =      15.119093 [THz] =     504.318655 [cm-1]
      freq (   39) =      16.639584 [THz] =     555.036769 [cm-1]
      freq (   40) =      16.858372 [THz] =     562.334752 [cm-1]
      freq (   41) =      18.044303 [THz] =     601.893164 [cm-1]
      freq (   42) =      18.722510 [THz] =     624.515709 [cm-1]
      freq (   43) =      19.208415 [THz] =     640.723752 [cm-1]
      freq (   44) =      20.899224 [THz] =     697.123070 [cm-1]
      freq (   45) =      21.444578 [THz] =     715.314126 [cm-1]
      freq (   46) =      22.268586 [THz] =     742.800079 [cm-1]
      freq (   47) =      22.638220 [THz] =     755.129744 [cm-1]
      freq (   48) =      22.791166 [THz] =     760.231467 [cm-1]
      freq (   49) =      23.164484 [THz] =     772.684025 [cm-1]
      freq (   50) =      23.667924 [THz] =     789.476971 [cm-1]
      freq (   51) =      24.576722 [THz] =     819.791208 [cm-1]
      freq (   52) =      24.981252 [THz] =     833.284858 [cm-1]
      freq (   53) =      25.032058 [THz] =     834.979572 [cm-1]
      freq (   54) =      25.580731 [THz] =     853.281326 [cm-1]
      freq (   55) =      25.842134 [THz] =     862.000808 [cm-1]
      freq (   56) =      27.767827 [THz] =     926.234993 [cm-1]
      freq (   57) =      28.721353 [THz] =     958.041216 [cm-1]
      freq (   58) =      31.895362 [THz] =    1063.914750 [cm-1]
      freq (   59) =      32.753698 [THz] =    1092.545749 [cm-1]
      freq (   60) =      33.392023 [THz] =    1113.837998 [cm-1]
      freq (   61) =      45.795196 [THz] =    1527.563314 [cm-1]
      freq (   62) =      46.047453 [THz] =    1535.977685 [cm-1]
      freq (   63) =      48.261380 [THz] =    1609.826369 [cm-1]
      freq (   64) =      48.345953 [THz] =    1612.647404 [cm-1]
      freq (   65) =      83.005499 [THz] =    2768.765402 [cm-1]
      freq (   66) =      83.167761 [THz] =    2774.177889 [cm-1]
      freq (   67) =      86.433862 [THz] =    2883.123286 [cm-1]
      freq (   68) =      87.951197 [THz] =    2933.736161 [cm-1]
      freq (   69) =     101.283875 [THz] =    3378.466408 [cm-1]
      freq (   70) =     101.458971 [THz] =    3384.306997 [cm-1]
      freq (   71) =     104.702428 [THz] =    3492.497055 [cm-1]
      freq (   72) =     105.263103 [THz] =    3511.199162 [cm-1]
  **************************************************************************

      Mode symmetry, C_1 (1)     point group:

      freq (  1 -  1) =        -78.7  [cm-1]   --> A               I+R
      freq (  2 -  2) =        -51.1  [cm-1]   --> A               I+R
      freq (  3 -  3) =        -23.2  [cm-1]   --> A               I+R
      freq (  4 -  4) =         70.5  [cm-1]   --> A               I+R
      freq (  5 -  5) =        108.3  [cm-1]   --> A               I+R
      freq (  6 -  6) =        115.6  [cm-1]   --> A               I+R
      freq (  7 -  7) =        118.1  [cm-1]   --> A               I+R
      freq (  8 -  8) =        119.4  [cm-1]   --> A               I+R
      freq (  9 -  9) =        122.8  [cm-1]   --> A               I+R
      freq ( 10 - 10) =        143.3  [cm-1]   --> A               I+R
      freq ( 11 - 11) =        153.8  [cm-1]   --> A               I+R
      freq ( 12 - 12) =        161.2  [cm-1]   --> A               I+R
      freq ( 13 - 13) =        180.4  [cm-1]   --> A               I+R
      freq ( 14 - 14) =        181.9  [cm-1]   --> A               I+R
      freq ( 15 - 15) =        189.4  [cm-1]   --> A               I+R
      freq ( 16 - 16) =        192.9  [cm-1]   --> A               I+R
      freq ( 17 - 17) =        200.3  [cm-1]   --> A               I+R
      freq ( 18 - 18) =        203.0  [cm-1]   --> A               I+R
      freq ( 19 - 19) =        203.8  [cm-1]   --> A               I+R
      freq ( 20 - 20) =        215.8  [cm-1]   --> A               I+R
      freq ( 21 - 21) =        223.9  [cm-1]   --> A               I+R
      freq ( 22 - 22) =        234.6  [cm-1]   --> A               I+R
      freq ( 23 - 23) =        234.9  [cm-1]   --> A               I+R
      freq ( 24 - 24) =        245.2  [cm-1]   --> A               I+R
      freq ( 25 - 25) =        275.5  [cm-1]   --> A               I+R
      freq ( 26 - 26) =        288.9  [cm-1]   --> A               I+R
      freq ( 27 - 27) =        290.5  [cm-1]   --> A               I+R
      freq ( 28 - 28) =        339.7  [cm-1]   --> A               I+R
      freq ( 29 - 29) =        348.8  [cm-1]   --> A               I+R
      freq ( 30 - 30) =        362.8  [cm-1]   --> A               I+R
      freq ( 31 - 31) =        383.2  [cm-1]   --> A               I+R
      freq ( 32 - 32) =        392.7  [cm-1]   --> A               I+R
      freq ( 33 - 33) =        403.7  [cm-1]   --> A               I+R
      freq ( 34 - 34) =        412.9  [cm-1]   --> A               I+R
      freq ( 35 - 35) =        420.9  [cm-1]   --> A               I+R
      freq ( 36 - 36) =        466.8  [cm-1]   --> A               I+R
      freq ( 37 - 37) =        475.2  [cm-1]   --> A               I+R
      freq ( 38 - 38) =        504.3  [cm-1]   --> A               I+R
      freq ( 39 - 39) =        555.0  [cm-1]   --> A               I+R
      freq ( 40 - 40) =        562.3  [cm-1]   --> A               I+R
      freq ( 41 - 41) =        601.9  [cm-1]   --> A               I+R
      freq ( 42 - 42) =        624.5  [cm-1]   --> A               I+R
      freq ( 43 - 43) =        640.7  [cm-1]   --> A               I+R
      freq ( 44 - 44) =        697.1  [cm-1]   --> A               I+R
      freq ( 45 - 45) =        715.3  [cm-1]   --> A               I+R
      freq ( 46 - 46) =        742.8  [cm-1]   --> A               I+R
      freq ( 47 - 47) =        755.1  [cm-1]   --> A               I+R
      freq ( 48 - 48) =        760.2  [cm-1]   --> A               I+R
      freq ( 49 - 49) =        772.7  [cm-1]   --> A               I+R
      freq ( 50 - 50) =        789.5  [cm-1]   --> A               I+R
      freq ( 51 - 51) =        819.8  [cm-1]   --> A               I+R
      freq ( 52 - 52) =        833.3  [cm-1]   --> A               I+R
      freq ( 53 - 53) =        835.0  [cm-1]   --> A               I+R
      freq ( 54 - 54) =        853.3  [cm-1]   --> A               I+R
      freq ( 55 - 55) =        862.0  [cm-1]   --> A               I+R
      freq ( 56 - 56) =        926.2  [cm-1]   --> A               I+R
      freq ( 57 - 57) =        958.0  [cm-1]   --> A               I+R
      freq ( 58 - 58) =       1063.9  [cm-1]   --> A               I+R
      freq ( 59 - 59) =       1092.5  [cm-1]   --> A               I+R
      freq ( 60 - 60) =       1113.8  [cm-1]   --> A               I+R
      freq ( 61 - 61) =       1527.6  [cm-1]   --> A               I+R
      freq ( 62 - 62) =       1536.0  [cm-1]   --> A               I+R
      freq ( 63 - 63) =       1609.8  [cm-1]   --> A               I+R
      freq ( 64 - 64) =       1612.6  [cm-1]   --> A               I+R
      freq ( 65 - 65) =       2768.8  [cm-1]   --> A               I+R
      freq ( 66 - 66) =       2774.2  [cm-1]   --> A               I+R
      freq ( 67 - 67) =       2883.1  [cm-1]   --> A               I+R
      freq ( 68 - 68) =       2933.7  [cm-1]   --> A               I+R
      freq ( 69 - 69) =       3378.5  [cm-1]   --> A               I+R
      freq ( 70 - 70) =       3384.3  [cm-1]   --> A               I+R
      freq ( 71 - 71) =       3492.5  [cm-1]   --> A               I+R
      freq ( 72 - 72) =       3511.2  [cm-1]   --> A               I+R

      PHONON       :    15h32m CPU       15h37m WALL

      INITIALIZATION:
      phq_setup    :      0.15s CPU      0.16s WALL (       1 calls)
      phq_init     :    385.04s CPU    387.07s WALL (       1 calls)

      phq_init     :    385.04s CPU    387.07s WALL (       1 calls)
      init_vloc    :      1.53s CPU      1.53s WALL (       1 calls)
      init_us_1    :      0.61s CPU      0.62s WALL (       1 calls)
      newd         :      0.92s CPU      0.95s WALL (       1 calls)
      dvanqq       :    106.35s CPU    106.40s WALL (       1 calls)
      drho         :    272.38s CPU    274.32s WALL (       1 calls)

      DYNAMICAL MATRIX:
      dynmat0      :      3.79s CPU      3.82s WALL (       1 calls)
      phqscf       :  55534.33s CPU  55878.06s WALL (       1 calls)
      dynmatrix    :      0.13s CPU      0.14s WALL (       1 calls)

      phqscf       :  55534.33s CPU  55878.06s WALL (       1 calls)
      solve_linter :  55435.23s CPU  55769.41s WALL (      72 calls)
      drhodv       :     98.47s CPU    100.10s WALL (      72 calls)

      dynmat0      :      3.79s CPU      3.82s WALL (       1 calls)
      dynmat_us    :      1.95s CPU      1.97s WALL (       1 calls)
      d2ionq       :      1.83s CPU      1.83s WALL (       1 calls)

      dynmat_us    :      1.95s CPU      1.97s WALL (       1 calls)
      addusdynmat  :      0.00s CPU      0.00s WALL (       1 calls)

      phqscf       :  55534.33s CPU  55878.06s WALL (       1 calls)
      solve_linter :  55435.23s CPU  55769.41s WALL (      72 calls)

      solve_linter :  55435.23s CPU  55769.41s WALL (      72 calls)
      dvqpsi_us    :    337.31s CPU    338.18s WALL (    1008 calls)
      ortho        :    370.48s CPU    371.15s WALL (    9170 calls)
      cgsolve      :  49214.63s CPU  49393.32s WALL (    9170 calls)
      incdrhoscf   :   2167.86s CPU   2176.66s WALL (    9170 calls)
      addusddens   :    749.71s CPU    753.02s WALL (     727 calls)
      vpsifft      :   1627.28s CPU   1633.72s WALL (    8162 calls)
      dv_of_drho   :     26.96s CPU     27.12s WALL (     655 calls)
      mix_pot      :     16.63s CPU     32.99s WALL (     655 calls)
      psymdvscf    :     80.32s CPU     80.47s WALL (     655 calls)
      newdq        :    644.38s CPU    645.08s WALL (     655 calls)
      adddvscf     :    192.58s CPU    192.76s WALL (    8162 calls)
      drhodvus     :      7.92s CPU     16.56s WALL (      72 calls)

      dvqpsi_us    :    337.31s CPU    338.18s WALL (    1008 calls)
      dvqpsi_us_on :    136.15s CPU    136.17s WALL (    1008 calls)

      cgsolve      :  49214.63s CPU  49393.32s WALL (    9170 calls)
      ch_psi       :  48372.36s CPU  48552.63s WALL (  190115 calls)

      ch_psi       :  48372.36s CPU  48552.63s WALL (  190115 calls)
      h_psiq       :  41569.42s CPU  41731.23s WALL (  190115 calls)
      last         :   6631.03s CPU   6646.39s WALL (  190115 calls)

      h_psiq       :  41569.42s CPU  41731.23s WALL (  190115 calls)
      firstfft     :  19776.27s CPU  19911.63s WALL ( 8225708 calls)
      secondfft    :  13344.60s CPU  13306.67s WALL ( 8225708 calls)
      add_vuspsi   :   2204.21s CPU   2208.19s WALL (  190115 calls)

      incdrhoscf   :   2167.86s CPU   2176.66s WALL (    9170 calls)
      addusdbec    :    155.98s CPU    153.62s WALL (   10178 calls)

      drhodvus     :      7.92s CPU     16.56s WALL (      72 calls)

       General routines
      calbec       :   5052.05s CPU   4946.57s WALL (  403750 calls)
      fft          :     67.01s CPU     68.01s WALL (    4736 calls)
      ffts         :     18.21s CPU     18.46s WALL (    7647 calls)
      fftw         :  30217.80s CPU  30275.57s WALL (18562728 calls)
      cinterpolate :     20.20s CPU     20.99s WALL (    1382 calls)
      davcio       :      1.43s CPU    118.28s WALL (   48045 calls)
      write_rec    :      1.15s CPU     25.97s WALL (     727 calls)


      PHONON       :    15h32m CPU       15h37m WALL


    This run was terminated on:  10:58:12   1Jan2015

And below is dynmat.x input files

  &input fildyn='1pcell+has_IR.dyn', asr='zero-dim' /

and results



      Program DYNMAT v.5.1 starts on  1Jan2015 at 11: 2:36

      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);
           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     1 processors

      Reading Dynamical Matrix from file 1pcell+has_IR.dyn
      ...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)||=    2.790782E-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      0.00    0.0000    0.0000
     2      0.00    0.0000    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     96.97    2.9071    0.0000
     8    113.10    3.3906    0.0000
     9    118.03    3.5385    0.0000
    10    123.78    3.7110    0.0000
    11    135.08    4.0497    0.0000
    12    137.16    4.1121    0.0000
    13    155.88    4.6733    0.0000
    14    165.56    4.9632    0.0000
    15    180.45    5.4097    0.0000
    16    189.86    5.6920    0.0000
    17    192.34    5.7663    0.0000
    18    201.90    6.0528    0.0000
    19    204.75    6.1382    0.0000
    20    211.28    6.3341    0.0000
    21    223.57    6.7023    0.0000
    22    230.79    6.9188    0.0000
    23    235.36    7.0560    0.0000
    24    248.52    7.4504    0.0000
    25    263.54    7.9007    0.0000
    26    292.39    8.7656    0.0000
    27    299.24    8.9710    0.0000
    28    325.04    9.7446    0.0000
    29    349.40   10.4747    0.0000
    30    357.92   10.7302    0.0000
    31    362.78   10.8759    0.0000
    32    387.76   11.6249    0.0000
    33    396.79   11.8954    0.0000
    34    411.76   12.3442    0.0000
    35    420.56   12.6079    0.0000
    36    473.38   14.1916    0.0000
    37    478.16   14.3349    0.0000
    38    522.42   15.6618    0.0000
    39    559.76   16.7812    0.0000
    40    563.09   16.8810    0.0000
    41    602.39   18.0592    0.0000
    42    629.87   18.8831    0.0000
    43    639.34   19.1668    0.0000
    44    697.69   20.9161    0.0000
    45    710.53   21.3013    0.0000
    46    740.07   22.1866    0.0000
    47    752.97   22.5735    0.0000
    48    758.07   22.7265    0.0000
    49    781.32   23.4235    0.0000
    50    794.29   23.8121    0.0000
    51    827.85   24.8184    0.0000
    52    837.36   25.1033    0.0000
    53    842.62   25.2610    0.0000
    54    848.20   25.4285    0.0000
    55    861.90   25.8392    0.0000
    56    930.02   27.8814    0.0000
    57    958.33   28.7300    0.0000
    58   1062.91   31.8652    0.0000
    59   1093.44   32.7805    0.0000
    60   1116.51   33.4722    0.0000
    61   1525.60   45.7364    0.0000
    62   1549.33   46.4478    0.0000
    63   1609.36   48.2473    0.0000
    64   1612.39   48.3381    0.0000
    65   2762.69   82.8233    0.0000
    66   2783.07   83.4343    0.0000
    67   2892.16   86.7047    0.0000
    68   2930.94   87.8672    0.0000
    69   3375.81  101.2042    0.0000
    70   3387.57  101.5569    0.0000
    71   3497.70  104.8584    0.0000
    72   3511.93  105.2850    0.0000

      DYNMAT       :    12.13s CPU        12.14s WALL


    This run was terminated on:  11: 2:48   1Jan2015

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


Shaofeng Wang
Institute of Applied Ecology, CAS, China


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