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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)
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就24個原子,也沒多大吧.... 都是個統(tǒng)計平均,沒那么絕對.... Table 6.2 Comparison of the performance of DFT methods ------------------------------------------------------------------------------- Functional RMS (gradient) RMS (kJ/mol) MAD (kJ/mol) ------------------------------------------------------------------------------ HF 35 649 885 LSDA 16 439 510 PW91 15 80 99 PBE 16 87 93 PKBZ 21 75 29 BLYP 19 41 40 PBE0 11 50 28 OLYP 14 40 25 B3LYP 11 40 21 VSXC 11 39 14 HTCT 11 33 30 t-HCTH 11 31 t-HCTH-hybrid 10 26 TPSS 24 TPSSh 16 ------------------------------------------------------------------------------ |
鐵蟲 (初入文壇)
木蟲 (知名作家)
鐵蟲 (初入文壇)
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