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updownupdown鐵蟲 (初入文壇)
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[求助]
零點能ZPE修正時,OUTCAR中聲子出現(xiàn)虛頻,請高手給看看啊
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最近做一個體系的零點能修正(以前沒算過聲子),INCAR如下: SYSTEM=LiAlH4 ENCUT=780 ISTART=0;ICHARG=2 ISMEAR=-5 IBRION=5 NSW=1 POTIM=0.01 PREC=Accurate LREAL=.FALSE. 該體系有24個原子,輸入命令grep 'cm-1' OUTCAR后出現(xiàn)的結(jié)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 給出了2遍一模一樣的數(shù)據(jù)而且后面出現(xiàn)了很小的虛頻。 這是為什么啊?這么小的虛頻可以忽略嗎?求解答啊。 [ Last edited by updownupdown on 2012-10-13 at 20:00 ] |
零點能 |
木蟲 (知名作家)
鐵蟲 (初入文壇)
鐵蟲 (初入文壇)
木蟲 (知名作家)
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