[求助] vasp有那么多0.0 cm-1的振動(dòng)頻率

用vasp計(jì)算一個(gè)一維體系的頻率，得到9個(gè)幾乎為0的頻率和15個(gè)幾乎為0的虛頻。同樣的結(jié)構(gòu)用pwscf計(jì)算有5個(gè)幾百cm-1的虛頻，感覺比較正常的。vasp計(jì)算為什么會(huì)得到這么多數(shù)值為0的頻率呢？
INCAR:
SYSTEM =Title
ISPIN  =1
lreal  =.F.
GGA =PE
ISMEAR =0
NSW =1
IBRION =8
PREC =Accurate
EDIFF  =1.0E-8
LWAVE  =.FALSE.
LCHARG =.FALSE.
ADDGRID=.TRUE.
ENCUT  =500.0

KPOINTS:
Title
0
Monkhorst Pack
21 1 1
0 0 0

POSCAR開頭:
Title
1.00000000000000
   4.3149315542637403 0.0013502664724509 0.0000000000000000
   0.0080938081762052 26.9302702882127072 0.0000000000000000
   0.0000000000000000 0.0000000000000000 13.1480060320377827

[ Last edited by xmc212 on 2013-10-14 at 21:34 ]

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1樓 2013-10-14 21:32:59

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xmc212

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OUTCAR:
1 f  = 94.311679 THz 592.577757 2PiTHz 3145.898900 cm-1 390.041893 meV
2 f  = 94.310819 THz 592.572355 2PiTHz 3145.870220 cm-1 390.038337 meV
3 f  = 47.021761 THz 295.446439 2PiTHz 1568.477072 cm-1 194.466442 meV
4 f  = 46.891683 THz 294.629133 2PiTHz 1564.138131 cm-1 193.928482 meV
5 f  = 45.779471 THz 287.640902 2PiTHz 1527.038751 cm-1 189.328743 meV
6 f  = 45.313561 THz 284.713500 2PiTHz 1511.497647 cm-1 187.401891 meV
7 f  = 45.157002 THz 283.729813 2PiTHz 1506.275412 cm-1 186.754417 meV
8 f  = 44.733573 THz 281.069327 2PiTHz 1492.151328 cm-1 185.003253 meV
9 f  = 44.674080 THz 280.695520 2PiTHz 1490.166846 cm-1 184.757208 meV
  10 f  = 43.670485 THz 274.389751 2PiTHz 1456.690546 cm-1 180.606674 meV
  11 f  = 43.647813 THz 274.247297 2PiTHz 1455.934280 cm-1 180.512909 meV
  12 f  = 41.767449 THz 262.432623 2PiTHz 1393.212097 cm-1 172.736347 meV
  13 f  = 41.664322 THz 261.784657 2PiTHz 1389.772153 cm-1 172.309848 meV
  14 f  = 41.274387 THz 259.334620 2PiTHz 1376.765303 cm-1 170.697204 meV
  15 f  = 39.939821 THz 250.949296 2PiTHz 1332.248982 cm-1 165.177881 meV
  16 f  = 39.875116 THz 250.542743 2PiTHz 1330.090660 cm-1 164.910283 meV
  17 f  = 39.089176 THz 245.604536 2PiTHz 1303.874523 cm-1 161.659896 meV
  18 f  = 38.728510 THz 243.338403 2PiTHz 1291.843990 cm-1 160.168299 meV
  19 f  = 38.510684 THz 241.969764 2PiTHz 1284.578109 cm-1 159.267444 meV
  20 f  = 38.013304 THz 238.844635 2PiTHz 1267.987306 cm-1 157.210446 meV
  21 f  = 37.652641 THz 236.578520 2PiTHz 1255.956870 cm-1 155.718862 meV
  22 f  = 37.252688 THz 234.065539 2PiTHz 1242.615865 cm-1 154.064787 meV
  23 f  = 36.455748 THz 229.058219 2PiTHz 1216.032817 cm-1 150.768908 meV
  24 f  = 35.557271 THz 223.412923 2PiTHz 1186.062856 cm-1 147.053105 meV
  25 f  = 34.954017 THz 219.622568 2PiTHz 1165.940482 cm-1 144.558248 meV
  26 f  = 33.096898 THz 207.953945 2PiTHz 1103.993660 cm-1 136.877818 meV
  27 f  = 31.388594 THz 197.220354 2PiTHz 1047.010771 cm-1 129.812838 meV
  28 f  = 29.149495 THz 183.151678 2PiTHz  972.322459 cm-1 120.552664 meV
  29 f  = 26.827516 THz 168.562252 2PiTHz  894.869570 cm-1 110.949726 meV
  30 f  = 26.729708 THz 167.947709 2PiTHz  891.607060 cm-1 110.545226 meV
  31 f  = 25.528635 THz 160.401145 2PiTHz  851.543581 cm-1 105.577986 meV
  32 f  = 23.102945 THz 145.160084 2PiTHz  770.631266 cm-1 95.546134 meV
  33 f  = 21.424860 THz 134.616368 2PiTHz  714.656394 cm-1 88.606132 meV
  34 f  = 20.021696 THz 125.800028 2PiTHz  667.851879 cm-1 82.803110 meV
  35 f  = 19.872928 THz 124.865289 2PiTHz  662.889505 cm-1 82.187853 meV
  36 f  = 16.404835 THz 103.074619 2PiTHz  547.206381 cm-1 67.844969 meV
  37 f  = 16.375434 THz 102.889886 2PiTHz  546.225662 cm-1 67.723375 meV
  38 f  = 13.119892 THz 82.434711 2PiTHz  437.632467 cm-1 54.259530 meV
  39 f  = 11.912389 THz 74.847750 2PiTHz  397.354526 cm-1 49.265700 meV
  40 f  = 9.184658 THz 57.708905 2PiTHz  306.367190 cm-1 37.984704 meV
  41 f  = 7.976680 THz 50.118957 2PiTHz  266.073390 cm-1 32.988908 meV
  42 f  = 5.048520 THz 31.720785 2PiTHz  168.400485 cm-1 20.879007 meV
  43 f  = 0.000001 THz    0.000007 2PiTHz 0.000036 cm-1    0.000004 meV
  44 f  = 0.000001 THz    0.000003 2PiTHz 0.000018 cm-1    0.000002 meV
  45 f  = 0.000000 THz    0.000003 2PiTHz 0.000015 cm-1    0.000002 meV
  46 f  = 0.000000 THz    0.000002 2PiTHz 0.000012 cm-1    0.000001 meV
  47 f  = 0.000000 THz    0.000002 2PiTHz 0.000009 cm-1    0.000001 meV
  48 f  = 0.000000 THz    0.000001 2PiTHz 0.000006 cm-1    0.000001 meV
  49 f  = 0.000000 THz    0.000000 2PiTHz 0.000000 cm-1    0.000000 meV
  50 f  = 0.000000 THz    0.000000 2PiTHz 0.000000 cm-1    0.000000 meV
  51 f  = 0.000000 THz    0.000000 2PiTHz 0.000000 cm-1    0.000000 meV
  52 f/i= 0.000000 THz    0.000000 2PiTHz 0.000000 cm-1    0.000000 meV
  53 f/i= 0.000000 THz    0.000000 2PiTHz 0.000000 cm-1    0.000000 meV
  54 f/i= 0.000000 THz    0.000000 2PiTHz 0.000000 cm-1    0.000000 meV
  55 f/i= 0.000000 THz    0.000000 2PiTHz 0.000000 cm-1    0.000000 meV
  56 f/i= 0.000000 THz    0.000000 2PiTHz 0.000000 cm-1    0.000000 meV
  57 f/i= 0.000000 THz    0.000001 2PiTHz 0.000006 cm-1    0.000001 meV
  58 f/i= 0.000000 THz    0.000002 2PiTHz 0.000012 cm-1    0.000002 meV
  59 f/i= 0.000000 THz    0.000003 2PiTHz 0.000015 cm-1    0.000002 meV
  60 f/i= 0.000000 THz    0.000003 2PiTHz 0.000016 cm-1    0.000002 meV
  61 f/i= 0.000001 THz    0.000003 2PiTHz 0.000018 cm-1    0.000002 meV
  62 f/i= 0.000001 THz    0.000004 2PiTHz 0.000021 cm-1    0.000003 meV
  63 f/i= 0.000001 THz    0.000004 2PiTHz 0.000023 cm-1    0.000003 meV
  64 f/i= 0.000001 THz    0.000006 2PiTHz 0.000034 cm-1    0.000004 meV
  65 f/i= 0.002555 THz    0.016052 2PiTHz 0.085216 cm-1    0.010565 meV
  66 f/i= 0.005037 THz    0.031647 2PiTHz 0.168009 cm-1    0.020831 meV

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2樓2013-10-14 21:37:55

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