[Pw_forum] Why acoustic sum rule correction affcted my optical mode a lot?

liyincumt at gmail.com liyincumt at gmail.com
Mon Nov 9 20:29:32 CET 2015


Dear QE community,

As I read from previous messages in our pw_forum, the optical modes should not be affected by the acoustic sum rule correction. However, in my case, the low-frequency optical modes are affected a lot  by the acoustic sum rule correction. Even high frequency optical modes are affected by the acoustic sum rule correction to some extent. Does it mean that I am using a wrong ASR. My current ASR is  'zero-dim'. My cystal is amino acid.

Here is the result from ph.x.
    Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.000000000 ) 

 **************************************************************************
     freq (    1) =      -0.812856 [THz] =     -27.113963 [cm-1]
     freq (    2) =      -0.538086 [THz] =     -17.948612 [cm-1]
     freq (    3) =      -0.227735 [THz] =      -7.596427 [cm-1]
     freq (    4) =       0.640378 [THz] =      21.360706 [cm-1]
     freq (    5) =       1.979455 [THz] =      66.027513 [cm-1]
     freq (    6) =       2.041621 [THz] =      68.101156 [cm-1]
     freq (    7) =       2.599366 [THz] =      86.705518 [cm-1]
     freq (    8) =       2.632927 [THz] =      87.824978 [cm-1]
     freq (    9) =       3.019714 [THz] =     100.726827 [cm-1]
     freq (   10) =       3.187632 [THz] =     106.327968 [cm-1]
     freq (   11) =       3.413368 [THz] =     113.857686 [cm-1]
     freq (   12) =       3.417423 [THz] =     113.992963 [cm-1]
     freq (   13) =       3.882546 [THz] =     129.507810 [cm-1]
     freq (   14) =       4.054768 [THz] =     135.252486 [cm-1]
     freq (   15) =       4.209716 [THz] =     140.421020 [cm-1]
     freq (   16) =       4.702048 [THz] =     156.843444 [cm-1]
     freq (   17) =       5.218183 [THz] =     174.059846 [cm-1]
     freq (   18) =       5.495108 [THz] =     183.297081 [cm-1]
     freq (   19) =       5.940957 [THz] =     198.168992 [cm-1]
     freq (   20) =       6.124223 [THz] =     204.282100 [cm-1]
     freq (   21) =       8.443565 [THz] =     281.647020 [cm-1]
     freq (   22) =       8.534850 [THz] =     284.691968 [cm-1]
     freq (   23) =      10.784258 [THz] =     359.724137 [cm-1]
     freq (   24) =      10.997262 [THz] =     366.829174 [cm-1]
     freq (   25) =      11.310082 [THz] =     377.263717 [cm-1]
     freq (   26) =      12.094683 [THz] =     403.435188 [cm-1]
     freq (   27) =      13.196833 [THz] =     440.198963 [cm-1]
     freq (   28) =      13.927535 [THz] =     464.572573 [cm-1]
     freq (   29) =      15.898519 [THz] =     530.317499 [cm-1]
     freq (   30) =      16.042392 [THz] =     535.116595 [cm-1]
     freq (   31) =      16.348510 [THz] =     545.327597 [cm-1]
     freq (   32) =      16.370800 [THz] =     546.071114 [cm-1]
     freq (   33) =      17.378703 [THz] =     579.691123 [cm-1]
     freq (   34) =      17.418918 [THz] =     581.032556 [cm-1]
     freq (   35) =      19.223006 [THz] =     641.210470 [cm-1]
     freq (   36) =      19.446792 [THz] =     648.675156 [cm-1]
     freq (   37) =      21.741045 [THz] =     725.203206 [cm-1]
     freq (   38) =      21.975687 [THz] =     733.030009 [cm-1]
     freq (   39) =      22.784875 [THz] =     760.021637 [cm-1]
     freq (   40) =      22.946557 [THz] =     765.414761 [cm-1]
     freq (   41) =      25.646582 [THz] =     855.477903 [cm-1]
     freq (   42) =      25.855168 [THz] =     862.435588 [cm-1]
     freq (   43) =      26.208126 [THz] =     874.208985 [cm-1]
     freq (   44) =      26.265205 [THz] =     876.112925 [cm-1]
     freq (   45) =      27.589935 [THz] =     920.301165 [cm-1]
     freq (   46) =      27.646576 [THz] =     922.190512 [cm-1]
     freq (   47) =      29.610841 [THz] =     987.711340 [cm-1]
     freq (   48) =      29.630760 [THz] =     988.375771 [cm-1]
     freq (   49) =      31.761093 [THz] =    1059.436020 [cm-1]
     freq (   50) =      31.818366 [THz] =    1061.346447 [cm-1]
     freq (   51) =      33.450674 [THz] =    1115.794380 [cm-1]
     freq (   52) =      33.568037 [THz] =    1119.709199 [cm-1]
     freq (   53) =      33.976082 [THz] =    1133.320105 [cm-1]
     freq (   54) =      34.078408 [THz] =    1136.733343 [cm-1]
     freq (   55) =      34.315391 [THz] =    1144.638248 [cm-1]
     freq (   56) =      34.614229 [THz] =    1154.606411 [cm-1]
     freq (   57) =      36.849425 [THz] =    1229.164503 [cm-1]
     freq (   58) =      36.869525 [THz] =    1229.834977 [cm-1]
     freq (   59) =      37.753662 [THz] =    1259.326616 [cm-1]
     freq (   60) =      37.785621 [THz] =    1260.392655 [cm-1]
     freq (   61) =      38.333402 [THz] =    1278.664645 [cm-1]
     freq (   62) =      38.560491 [THz] =    1286.239529 [cm-1]
     freq (   63) =      39.489652 [THz] =    1317.233011 [cm-1]
     freq (   64) =      39.589812 [THz] =    1320.573990 [cm-1]
     freq (   65) =      40.108715 [THz] =    1337.882728 [cm-1]
     freq (   66) =      40.164875 [THz] =    1339.756016 [cm-1]
     freq (   67) =      41.193408 [THz] =    1374.064196 [cm-1]
     freq (   68) =      41.515589 [THz] =    1384.810976 [cm-1]
     freq (   69) =      42.013774 [THz] =    1401.428658 [cm-1]
     freq (   70) =      42.105382 [THz] =    1404.484381 [cm-1]
     freq (   71) =      43.837663 [THz] =    1462.267030 [cm-1]
     freq (   72) =      43.922269 [THz] =    1465.089179 [cm-1]
     freq (   73) =      45.349666 [THz] =    1512.702019 [cm-1]
     freq (   74) =      45.493910 [THz] =    1517.513499 [cm-1]
     freq (   75) =      46.465049 [THz] =    1549.907210 [cm-1]
     freq (   76) =      47.372106 [THz] =    1580.163381 [cm-1]
     freq (   77) =      48.274303 [THz] =    1610.257421 [cm-1]
     freq (   78) =      48.505538 [THz] =    1617.970596 [cm-1]
     freq (   79) =      49.172000 [THz] =    1640.201355 [cm-1]
     freq (   80) =      49.196082 [THz] =    1641.004671 [cm-1]
     freq (   81) =      49.466564 [THz] =    1650.026962 [cm-1]
     freq (   82) =      49.725897 [THz] =    1658.677397 [cm-1]
     freq (   83) =      69.891175 [THz] =    2331.318651 [cm-1]
     freq (   84) =      70.490086 [THz] =    2351.296176 [cm-1]
     freq (   85) =      88.409707 [THz] =    2949.030387 [cm-1]
     freq (   86) =      88.656135 [THz] =    2957.250344 [cm-1]
     freq (   87) =      89.044530 [THz] =    2970.205794 [cm-1]
     freq (   88) =      89.825615 [THz] =    2996.259983 [cm-1]
     freq (   89) =      89.880408 [THz] =    2998.087698 [cm-1]
     freq (   90) =      89.897850 [THz] =    2998.669516 [cm-1]
     freq (   91) =      91.534798 [THz] =    3053.272205 [cm-1]
     freq (   92) =      91.545362 [THz] =    3053.624601 [cm-1]
     freq (   93) =      92.064385 [THz] =    3070.937318 [cm-1]
     freq (   94) =      92.070969 [THz] =    3071.156938 [cm-1]
     freq (   95) =      93.554143 [THz] =    3120.630297 [cm-1]
     freq (   96) =      93.930532 [THz] =    3133.185308 [cm-1]

This is the result from dynmat.x.
  Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| =    7.495080E-01
     Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||=    1.476904E+00
     A direction for q was not specified:TO-LO splitting will be absent

     Polarizability (A^3 units)
     multiply by 0.680132 for Clausius-Mossotti correction
        34.181426    0.000000   -1.876569
         0.000000   27.018194    0.000000
        -1.876568    0.000000   36.907993

     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     40.65    1.2186    0.0180
    8     66.36    1.9893    0.1922
    9     85.17    2.5533    0.1426
   10     94.83    2.8430    0.1951
   11    107.91    3.2350    0.3153
   12    114.30    3.4266    0.4440
   13    118.61    3.5559    0.2873
   14    127.06    3.8092    0.0495
   15    135.76    4.0699    0.4031
   16    146.17    4.3821    0.3709
   17    163.40    4.8986    0.1139
   18    178.22    5.3428    1.5753
   19    194.28    5.8244    1.7804
   20    199.61    5.9843    2.3412
   21    279.19    8.3699    0.5988
   22    281.60    8.4423    0.0134
   23    331.99    9.9528    2.7626
   24    361.76   10.8453    0.2831
   25    372.33   11.1621    1.3656
   26    388.54   11.6482    8.5026
   27    418.07   12.5334    3.6694
   28    440.69   13.2115    4.3442
   29    497.71   14.9209    0.9688
   30    508.69   15.2500    1.5731
   31    538.98   16.1581    0.2521
   32    551.67   16.5388    0.4525
   33    567.00   16.9982    1.5740
   34    595.25   17.8450    1.4216
   35    606.72   18.1891    0.8132
   36    646.90   19.3936    0.2815
   37    697.61   20.9138    0.9810
   38    723.98   21.7044    0.3117
   39    739.89   22.1812    1.1109
   40    752.00   22.5444    0.1608
   41    778.32   23.3335    0.3014
   42    830.26   24.8906    0.3443
   43    848.84   25.4477    0.2093
   44    868.89   26.0485    0.1175
   45    891.33   26.7213    1.6544
   46    900.27   26.9895    0.1843
   47    978.32   29.3294    1.2810
   48    989.58   29.6668    0.2877
   49   1017.51   30.5043    0.8752
   50   1059.23   31.7550    1.3648
   51   1065.13   31.9318    1.0831
   52   1116.96   33.4857    6.7397
   53   1125.48   33.7410    0.2195
   54   1128.60   33.8346   13.3554
   55   1141.27   34.2145    2.4556
   56   1175.58   35.2430    0.5082
   57   1188.03   35.6161    0.2069
   58   1199.20   35.9512    4.2316
   59   1231.65   36.9240    1.7882
   60   1243.44   37.2773    1.3685
   61   1277.89   38.3101    5.6425
   62   1307.14   39.1872    9.0851
   63   1319.53   39.5586    1.9788
   64   1335.81   40.0466    0.6705
   65   1346.50   40.3671   17.1962
   66   1359.66   40.7617    1.4058
   67   1375.79   41.2451    7.1179
   68   1393.05   41.7627    2.5751
   69   1398.29   41.9196    0.4090
   70   1437.21   43.0866    3.4661
   71   1475.00   44.2195    4.1524
   72   1500.80   44.9930    6.1404
   73   1514.12   45.3923   47.9393
   74   1519.44   45.5518   18.3407
   75   1548.03   46.4089    9.8787
   76   1585.20   47.5230    5.7455
   77   1610.45   48.2801    7.2296
   78   1621.30   48.6055    1.9420
   79   1639.45   49.1494    2.9206
   80   1643.55   49.2725   10.6411
   81   1747.68   52.3940    4.1521
   82   1829.76   54.8549   12.0697
   83   2326.00   69.7317  175.6894
   84   2387.37   71.5715   28.1852
   85   2729.42   81.8259   43.1025
   86   2944.82   88.2836   41.9655
   87   2964.83   88.8835   61.0027
   88   2993.13   89.7318    6.3724
   89   2994.97   89.7869    3.6939
   90   3015.95   90.4158    7.3280
   91   3034.04   90.9582   13.7111
   92   3049.61   91.4250    2.6057
   93   3059.45   91.7200    2.6368
   94   3075.63   92.2051    4.3810
   95   3200.07   95.9357   13.2841
   96   3272.77   98.1153   15.4839



Dr. Yin Li 
Department of Biophysics,Medical School, University of Pecs,
No.12 Szigeti Street, Pecs, H-7624, HUNGARY
Phone: +36-72-535271/36271
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