请教vasp+phonopy声子谱虚频问题

作者 幻恋小雨: 来源: 小木虫 250 5 举报帖子

计算的是YAlO3出现了下面的情况
虚频从112开始太多了这里就贴119,120
band.conf
ATOM_NAME= Y Al O
DIM = 2 2 2
FORCE_CONSTANTS=READ
BAND = 0 0 0 0 0 0.5 -0.5 0 0.5 -0.5 0 0 -0.5 0.5 0 0 0.5 0 0 0.5 0.5 -0.5 0.5 0.5
BAND_POINTS = 101
BAND_LABELS = \Gamma Z T Y S X U R
对具体的虚频对应的坐标
以及振动方向来调整原子坐标从而消除虚频不清楚
麻烦大家帮忙看看

119 f/i= 7.818909 THz 49.127654 2PiTHz  260.810722 cm-1 32.336420 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  0.000000    0.002034 -0.000001 0.000000
   3.640000  0.000000  0.000000 -0.002034 0.000001 0.000000
   0.000000  3.640000  0.000000 -0.002034 0.000001 0.000000
   3.640000  3.640000  0.000000    0.002034 -0.000001 0.000000
   0.000000  0.000000  3.650000 -0.002034 0.000001 0.000000
   3.640000  0.000000  3.650000    0.002034 -0.000001 0.000000
   0.000000  3.640000  3.650000    0.002034 -0.000001 0.000000
   3.640000  3.640000  3.650000 -0.002034 0.000001 0.000000
   1.820000  1.820000  1.825000    0.000000 0.000000 0.000000
   5.460000  1.820000  1.825000    0.000000 0.000000 0.000000
   1.820000  5.460000  1.825000    0.000000 0.000000 0.000000
   5.460000  5.460000  1.825000    0.000000 0.000000 0.000000
   1.820000  1.820000  5.475000    0.000000 0.000000 0.000000
   5.460000  1.820000  5.475000    0.000000 0.000000 0.000000
   1.820000  5.460000  5.475000    0.000000 0.000000 0.000000
   5.460000  5.460000  5.475000    0.000000 0.000000 0.000000
   1.820000  1.820000  0.000000 -0.000153 0.250583 0.000000
   5.460000  1.820000  0.000000    0.000153 -0.250583 0.000000
   1.820000  5.460000  0.000000    0.000153 -0.250583 0.000000
   5.460000  5.460000  0.000000 -0.000153 0.250583 0.000000
   1.820000  1.820000  3.650000    0.000153 -0.250583 0.000000
   5.460000  1.820000  3.650000 -0.000153 0.250583 0.000000
   1.820000  5.460000  3.650000 -0.000153 0.250583 0.000000
   5.460000  5.460000  3.650000    0.000153 -0.250583 0.000000
   1.820000  0.000000  1.825000    0.000000 0.000000 -0.249407
   5.460000  0.000000  1.825000    0.000000 0.000000 0.249407
   1.820000  3.640000  1.825000    0.000000 0.000000 0.249407
   5.460000  3.640000  1.825000    0.000000 0.000000 -0.249407
   1.820000  0.000000  5.475000    0.000000 0.000000 0.249407
   5.460000  0.000000  5.475000    0.000000 0.000000 -0.249407
   1.820000  3.640000  5.475000    0.000000 0.000000 -0.249407
   5.460000  3.640000  5.475000    0.000000 0.000000 0.249407
   0.000000  1.820000  1.825000    0.000000 0.000000 0.000152
   3.640000  1.820000  1.825000    0.000000 0.000000 -0.000152
   0.000000  5.460000  1.825000    0.000000 0.000000 -0.000152
   3.640000  5.460000  1.825000    0.000000 0.000000 0.000152
   0.000000  1.820000  5.475000    0.000000 0.000000 -0.000152
   3.640000  1.820000  5.475000    0.000000 0.000000 0.000152
   0.000000  5.460000  5.475000    0.000000 0.000000 0.000152
   3.640000  5.460000  5.475000    0.000000 0.000000 -0.000152

120 f/i= 8.303368 THz 52.171601 2PiTHz  276.970541 cm-1 34.339983 meV
         X       Y       Z          dx       dy       dz
   0.000000  0.000000  0.000000    0.000000 0.000000 0.000000
   3.640000  0.000000  0.000000    0.000000 0.000000 0.000000
   0.000000  3.640000  0.000000    0.000000 0.000000 0.000000
   3.640000  3.640000  0.000000    0.000000 0.000000 0.000000
   0.000000  0.000000  3.650000    0.000000 0.000000 0.000000
   3.640000  0.000000  3.650000    0.000000 0.000000 0.000000
   0.000000  3.640000  3.650000    0.000000 0.000000 0.000000
   3.640000  3.640000  3.650000    0.000000 0.000000 0.000000
   1.820000  1.820000  1.825000    0.000000 0.000000 0.000000
   5.460000  1.820000  1.825000    0.000000 0.000000 0.000000
   1.820000  5.460000  1.825000    0.000000 0.000000 0.000000
   5.460000  5.460000  1.825000    0.000000 0.000000 0.000000
   1.820000  1.820000  5.475000    0.000000 0.000000 0.000000
   5.460000  1.820000  5.475000    0.000000 0.000000 0.000000
   1.820000  5.460000  5.475000    0.000000 0.000000 0.000000
   5.460000  5.460000  5.475000    0.000000 0.000000 0.000000
   1.820000  1.820000  0.000000    0.000000 0.000000 0.000000
   5.460000  1.820000  0.000000    0.000000 0.000000 0.000000
   1.820000  5.460000  0.000000    0.000000 0.000000 0.000000
   5.460000  5.460000  0.000000    0.000000 0.000000 0.000000
   1.820000  1.820000  3.650000    0.000000 0.000000 0.000000
   5.460000  1.820000  3.650000    0.000000 0.000000 0.000000
   1.820000  5.460000  3.650000    0.000000 0.000000 0.000000
   5.460000  5.460000  3.650000    0.000000 0.000000 0.000000
   1.820000  0.000000  1.825000    0.250000 0.000000 0.000000
   5.460000  0.000000  1.825000 -0.250000 0.000000 0.000000
   1.820000  3.640000  1.825000 -0.250000 0.000000 0.000000
   5.460000  3.640000  1.825000    0.250000 0.000000 0.000000
   1.820000  0.000000  5.475000 -0.250000 0.000000 0.000000
   5.460000  0.000000  5.475000    0.250000 0.000000 0.000000
   1.820000  3.640000  5.475000    0.250000 0.000000 0.000000
   5.460000  3.640000  5.475000 -0.250000 0.000000 0.000000
   0.000000  1.820000  1.825000    0.000000 -0.250000 0.000000
   3.640000  1.820000  1.825000    0.000000 0.250000 0.000000
   0.000000  5.460000  1.825000    0.000000 0.250000 0.000000
   3.640000  5.460000  1.825000    0.000000 -0.250000 0.000000
   0.000000  1.820000  5.475000    0.000000 0.250000 0.000000
   3.640000  1.820000  5.475000    0.000000 -0.250000 0.000000
   0.000000  5.460000  5.475000    0.000000 -0.250000 0.000000
   3.640000  5.460000  5.475000    0.000000 0.250000 0.000000

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