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铁虫 (初入文坛)

应助: 0 (幼儿园)
金币: 6.5
帖子: 42
在线: 31.2小时
虫号: 1926159
注册: 2012-08-06
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] 零点能ZPE修正时，OUTCAR中声子出现虚频，请高手给看看啊

最近做一个体系的零点能修正（以前没算过声子），INCAR如下：

SYSTEM=LiAlH4
ENCUT=780
ISTART=0;ICHARG=2
ISMEAR=-5
IBRION=5
NSW=1
POTIM=0.01
PREC=Accurate
LREAL=.FALSE.
该体系有24个原子，输入命令grep  'cm-1'  OUTCAR后出现的结果是
1 f  = 55.858050 THz 350.966477 2PiTHz 1863.223923 cm-1 231.010407 meV
2 f  = 55.530777 THz 348.910165 2PiTHz 1852.307298 cm-1 229.656918 meV
3 f  = 55.295912 THz 347.434461 2PiTHz 1844.473026 cm-1 228.685592 meV
4 f  = 54.904101 THz 344.972643 2PiTHz 1831.403635 cm-1 227.065193 meV
5 f  = 54.290983 THz 341.120310 2PiTHz 1810.952222 cm-1 224.529540 meV
6 f  = 54.095130 THz 339.889724 2PiTHz 1804.419245 cm-1 223.719554 meV
7 f  = 53.414414 THz 335.612658 2PiTHz 1781.712998 cm-1 220.904337 meV
8 f  = 53.249177 THz 334.574447 2PiTHz 1776.201301 cm-1 220.220974 meV
9 f  = 53.129838 THz 333.824616 2PiTHz 1772.220574 cm-1 219.727426 meV
  10 f  = 53.069891 THz 333.447956 2PiTHz 1770.220947 cm-1 219.479504 meV
  11 f  = 52.953069 THz 332.713947 2PiTHz 1766.324209 cm-1 218.996370 meV
  12 f  = 52.577453 THz 330.353882 2PiTHz 1753.795010 cm-1 217.442946 meV
  13 f  = 51.722859 THz 324.984305 2PiTHz 1725.288800 cm-1 213.908626 meV
  14 f  = 51.409450 THz 323.015102 2PiTHz 1714.834623 cm-1 212.612472 meV
  15 f  = 49.251729 THz 309.457742 2PiTHz 1642.860804 cm-1 203.688853 meV
  16 f  = 49.106596 THz 308.545843 2PiTHz 1638.019681 cm-1 203.088630 meV
  17 f  = 27.534893 THz 173.006834 2PiTHz  918.465132 cm-1 113.875204 meV
  18 f  = 27.205518 THz 170.937313 2PiTHz  907.478380 cm-1 112.513020 meV
  19 f  = 25.609159 THz 160.907090 2PiTHz  854.229562 cm-1 105.911006 meV
  20 f  = 25.257106 THz 158.695077 2PiTHz  842.486342 cm-1 104.455031 meV
  21 f  = 24.953206 THz 156.785620 2PiTHz  832.349345 cm-1 103.198203 meV
  22 f  = 24.031505 THz 150.994396 2PiTHz  801.604684 cm-1 99.386350 meV
  23 f  = 23.190525 THz 145.710364 2PiTHz  773.552615 cm-1 95.908335 meV
  24 f  = 22.690750 THz 142.570189 2PiTHz  756.881936 cm-1 93.841434 meV
  25 f  = 22.241703 THz 139.748743 2PiTHz  741.903339 cm-1 91.984324 meV
  26 f  = 22.034062 THz 138.444093 2PiTHz  734.977165 cm-1 91.125587 meV
  27 f  = 21.725831 THz 136.507424 2PiTHz  724.695706 cm-1 89.850848 meV
  28 f  = 21.546802 THz 135.382548 2PiTHz  718.723922 cm-1 89.110441 meV
  29 f  = 20.878692 THz 131.184688 2PiTHz  696.438163 cm-1 86.347358 meV
  30 f  = 20.513220 THz 128.888364 2PiTHz  684.247352 cm-1 84.835890 meV
  31 f  = 20.287463 THz 127.469892 2PiTHz  676.716915 cm-1 83.902234 meV
  32 f  = 19.661836 THz 123.538957 2PiTHz  655.848225 cm-1 81.314846 meV
  33 f  = 19.437199 THz 122.127521 2PiTHz  648.355139 cm-1 80.385821 meV
  34 f  = 18.773455 THz 117.957094 2PiTHz  626.215018 cm-1 77.640795 meV
  35 f  = 18.454725 THz 115.954460 2PiTHz  615.583362 cm-1 76.322637 meV
  36 f  = 17.837001 THz 112.073183 2PiTHz  594.978295 cm-1 73.767933 meV
  37 f  = 14.972992 THz 94.078085 2PiTHz  499.445246 cm-1 61.923341 meV
  38 f  = 14.282754 THz 89.741188 2PiTHz  476.421363 cm-1 59.068742 meV
  39 f  = 13.785726 THz 86.618274 2PiTHz  459.842324 cm-1 57.013202 meV
  40 f  = 13.408276 THz 84.246684 2PiTHz  447.251938 cm-1 55.452193 meV
  41 f  = 13.232205 THz 83.140393 2PiTHz  441.378819 cm-1 54.724019 meV
  42 f  = 12.959377 THz 81.426170 2PiTHz  432.278290 cm-1 53.595696 meV
  43 f  = 12.870764 THz 80.869396 2PiTHz  429.322466 cm-1 53.229221 meV
  44 f  = 12.002706 THz 75.415226 2PiTHz  400.367164 cm-1 49.639220 meV
  45 f  = 10.073147 THz 63.291452 2PiTHz  336.004021 cm-1 41.659204 meV
  46 f  = 9.929601 THz 62.389525 2PiTHz  331.215839 cm-1 41.065545 meV
  47 f  = 9.678439 THz 60.811427 2PiTHz  322.837969 cm-1 40.026821 meV
  48 f  = 9.124230 THz 57.329228 2PiTHz  304.351541 cm-1 37.734795 meV
  49 f  = 9.069903 THz 56.987882 2PiTHz  302.539395 cm-1 37.510118 meV
  50 f  = 8.485379 THz 53.315206 2PiTHz  283.041753 cm-1 35.092718 meV
  51 f  = 8.390728 THz 52.720502 2PiTHz  279.884565 cm-1 34.701276 meV
  52 f  = 8.259098 THz 51.893440 2PiTHz  275.493832 cm-1 34.156894 meV
  53 f  = 7.853196 THz 49.343084 2PiTHz  261.954405 cm-1 32.478219 meV
  54 f  = 6.888918 THz 43.284347 2PiTHz  229.789556 cm-1 28.490284 meV
  55 f  = 6.759623 THz 42.471961 2PiTHz  225.476731 cm-1 27.955562 meV
  56 f  = 6.637071 THz 41.701950 2PiTHz  221.388866 cm-1 27.448731 meV
  57 f  = 6.073265 THz 38.159449 2PiTHz  202.582308 cm-1 25.117014 meV
  58 f  = 6.019250 THz 37.820066 2PiTHz  200.780579 cm-1 24.893628 meV
  59 f  = 5.857023 THz 36.800761 2PiTHz  195.369250 cm-1 24.222709 meV
  60 f  = 4.871799 THz 30.610417 2PiTHz  162.505724 cm-1 20.148149 meV
  61 f  = 4.601989 THz 28.915150 2PiTHz  153.505826 cm-1 19.032304 meV
  62 f  = 4.374374 THz 27.485002 2PiTHz  145.913406 cm-1 18.090963 meV
  63 f  = 3.962868 THz 24.899435 2PiTHz  132.187047 cm-1 16.389111 meV
  64 f  = 3.832684 THz 24.081466 2PiTHz  127.844582 cm-1 15.850714 meV
  65 f  = 3.664402 THz 23.024114 2PiTHz  122.231276 cm-1 15.154752 meV
  66 f  = 3.365151 THz 21.143866 2PiTHz  112.249343 cm-1 13.917150 meV
  67 f  = 3.227345 THz 20.278005 2PiTHz  107.652629 cm-1 13.347230 meV
  68 f  = 2.629463 THz 16.521400 2PiTHz 87.709426 cm-1 10.874587 meV
  69 f  = 2.243735 THz 14.097802 2PiTHz 74.842940 cm-1    9.279345 meV
  70 f/i= 0.357917 THz    2.248858 2PiTHz 11.938820 cm-1    1.480226 meV
  71 f/i= 0.522351 THz    3.282026 2PiTHz 17.423744 cm-1    2.160270 meV
  72 f/i= 0.603724 THz    3.793307 2PiTHz 20.138050 cm-1    2.496801 meV
1 f  = 55.858050 THz 350.966477 2PiTHz 1863.223923 cm-1 231.010407 meV
2 f  = 55.530777 THz 348.910165 2PiTHz 1852.307298 cm-1 229.656918 meV
3 f  = 55.295912 THz 347.434461 2PiTHz 1844.473026 cm-1 228.685592 meV
4 f  = 54.904101 THz 344.972643 2PiTHz 1831.403635 cm-1 227.065193 meV
5 f  = 54.290983 THz 341.120310 2PiTHz 1810.952222 cm-1 224.529540 meV
6 f  = 54.095130 THz 339.889724 2PiTHz 1804.419245 cm-1 223.719554 meV
7 f  = 53.414414 THz 335.612658 2PiTHz 1781.712998 cm-1 220.904337 meV
8 f  = 53.249177 THz 334.574447 2PiTHz 1776.201301 cm-1 220.220974 meV
9 f  = 53.129838 THz 333.824616 2PiTHz 1772.220574 cm-1 219.727426 meV
  10 f  = 53.069891 THz 333.447956 2PiTHz 1770.220947 cm-1 219.479504 meV
  11 f  = 52.953069 THz 332.713947 2PiTHz 1766.324209 cm-1 218.996370 meV
  12 f  = 52.577453 THz 330.353882 2PiTHz 1753.795010 cm-1 217.442946 meV
  13 f  = 51.722859 THz 324.984305 2PiTHz 1725.288800 cm-1 213.908626 meV
  14 f  = 51.409450 THz 323.015102 2PiTHz 1714.834623 cm-1 212.612472 meV
  15 f  = 49.251729 THz 309.457742 2PiTHz 1642.860804 cm-1 203.688853 meV
  16 f  = 49.106596 THz 308.545843 2PiTHz 1638.019681 cm-1 203.088630 meV
  17 f  = 27.534893 THz 173.006834 2PiTHz  918.465132 cm-1 113.875204 meV
  18 f  = 27.205518 THz 170.937313 2PiTHz  907.478380 cm-1 112.513020 meV
  19 f  = 25.609159 THz 160.907090 2PiTHz  854.229562 cm-1 105.911006 meV
  20 f  = 25.257106 THz 158.695077 2PiTHz  842.486342 cm-1 104.455031 meV
  21 f  = 24.953206 THz 156.785620 2PiTHz  832.349345 cm-1 103.198203 meV
  22 f  = 24.031505 THz 150.994396 2PiTHz  801.604684 cm-1 99.386350 meV
  23 f  = 23.190525 THz 145.710364 2PiTHz  773.552615 cm-1 95.908335 meV
  24 f  = 22.690750 THz 142.570189 2PiTHz  756.881936 cm-1 93.841434 meV
  25 f  = 22.241703 THz 139.748743 2PiTHz  741.903339 cm-1 91.984324 meV
  26 f  = 22.034062 THz 138.444093 2PiTHz  734.977165 cm-1 91.125587 meV
  27 f  = 21.725831 THz 136.507424 2PiTHz  724.695706 cm-1 89.850848 meV
  28 f  = 21.546802 THz 135.382548 2PiTHz  718.723922 cm-1 89.110441 meV
  29 f  = 20.878692 THz 131.184688 2PiTHz  696.438163 cm-1 86.347358 meV
  30 f  = 20.513220 THz 128.888364 2PiTHz  684.247352 cm-1 84.835890 meV
  31 f  = 20.287463 THz 127.469892 2PiTHz  676.716915 cm-1 83.902234 meV
  32 f  = 19.661836 THz 123.538957 2PiTHz  655.848225 cm-1 81.314846 meV
  33 f  = 19.437199 THz 122.127521 2PiTHz  648.355139 cm-1 80.385821 meV
  34 f  = 18.773455 THz 117.957094 2PiTHz  626.215018 cm-1 77.640795 meV
  35 f  = 18.454725 THz 115.954460 2PiTHz  615.583362 cm-1 76.322637 meV
  36 f  = 17.837001 THz 112.073183 2PiTHz  594.978295 cm-1 73.767933 meV
  37 f  = 14.972992 THz 94.078085 2PiTHz  499.445246 cm-1 61.923341 meV
  38 f  = 14.282754 THz 89.741188 2PiTHz  476.421363 cm-1 59.068742 meV
  39 f  = 13.785726 THz 86.618274 2PiTHz  459.842324 cm-1 57.013202 meV
  40 f  = 13.408276 THz 84.246684 2PiTHz  447.251938 cm-1 55.452193 meV
  41 f  = 13.232205 THz 83.140393 2PiTHz  441.378819 cm-1 54.724019 meV
  42 f  = 12.959377 THz 81.426170 2PiTHz  432.278290 cm-1 53.595696 meV
  43 f  = 12.870764 THz 80.869396 2PiTHz  429.322466 cm-1 53.229221 meV
  44 f  = 12.002706 THz 75.415226 2PiTHz  400.367164 cm-1 49.639220 meV
  45 f  = 10.073147 THz 63.291452 2PiTHz  336.004021 cm-1 41.659204 meV
  46 f  = 9.929601 THz 62.389525 2PiTHz  331.215839 cm-1 41.065545 meV
  47 f  = 9.678439 THz 60.811427 2PiTHz  322.837969 cm-1 40.026821 meV
  48 f  = 9.124230 THz 57.329228 2PiTHz  304.351541 cm-1 37.734795 meV
  49 f  = 9.069903 THz 56.987882 2PiTHz  302.539395 cm-1 37.510118 meV
  50 f  = 8.485379 THz 53.315206 2PiTHz  283.041753 cm-1 35.092718 meV
  51 f  = 8.390728 THz 52.720502 2PiTHz  279.884565 cm-1 34.701276 meV
  52 f  = 8.259098 THz 51.893440 2PiTHz  275.493832 cm-1 34.156894 meV
  53 f  = 7.853196 THz 49.343084 2PiTHz  261.954405 cm-1 32.478219 meV
  54 f  = 6.888918 THz 43.284347 2PiTHz  229.789556 cm-1 28.490284 meV
  55 f  = 6.759623 THz 42.471961 2PiTHz  225.476731 cm-1 27.955562 meV
  56 f  = 6.637071 THz 41.701950 2PiTHz  221.388866 cm-1 27.448731 meV
  57 f  = 6.073265 THz 38.159449 2PiTHz  202.582308 cm-1 25.117014 meV
  58 f  = 6.019250 THz 37.820066 2PiTHz  200.780579 cm-1 24.893628 meV
  59 f  = 5.857023 THz 36.800761 2PiTHz  195.369250 cm-1 24.222709 meV
  60 f  = 4.871799 THz 30.610417 2PiTHz  162.505724 cm-1 20.148149 meV
  61 f  = 4.601989 THz 28.915150 2PiTHz  153.505826 cm-1 19.032304 meV
  62 f  = 4.374374 THz 27.485002 2PiTHz  145.913406 cm-1 18.090963 meV
  63 f  = 3.962868 THz 24.899435 2PiTHz  132.187047 cm-1 16.389111 meV
  64 f  = 3.832684 THz 24.081466 2PiTHz  127.844582 cm-1 15.850714 meV
  65 f  = 3.664402 THz 23.024114 2PiTHz  122.231276 cm-1 15.154752 meV
  66 f  = 3.365151 THz 21.143866 2PiTHz  112.249343 cm-1 13.917150 meV
  67 f  = 3.227345 THz 20.278005 2PiTHz  107.652629 cm-1 13.347230 meV
  68 f  = 2.629463 THz 16.521400 2PiTHz 87.709426 cm-1 10.874587 meV
  69 f  = 2.243735 THz 14.097802 2PiTHz 74.842940 cm-1    9.279345 meV
  70 f/i= 0.357917 THz    2.248858 2PiTHz 11.938820 cm-1    1.480226 meV
  71 f/i= 0.522351 THz    3.282026 2PiTHz 17.423744 cm-1    2.160270 meV
  72 f/i= 0.603724 THz    3.793307 2PiTHz 20.138050 cm-1    2.496801 meV
给出了2遍一模一样的数据而且后面出现了很小的虚频。
这是为什么啊？这么小的虚频可以忽略吗？求解答啊。

[ Last edited by updownupdown on 2012-10-13 at 20:00 ]

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