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幻戀小雨木蟲 (初入文壇)
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[求助]
請(qǐng)教vasp+phonopy聲子譜虛頻問題
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計(jì)算的是YAlO3出現(xiàn)了下面的情況 虛頻從112開始太多了這里就貼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 對(duì)具體的虛頻對(duì)應(yīng)的坐標(biāo) 以及振動(dòng)方向來(lái)調(diào)整原子坐標(biāo)從而消除虛頻不清楚 麻煩大家?guī)兔纯?br /> 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 1.png |
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5樓2015-06-03 10:21:11
3樓2015-06-03 10:00:41
幻戀小雨
木蟲 (初入文壇)
- 應(yīng)助: 0 (幼兒園)
- 金幣: 2318
- 帖子: 36
- 在線: 36.6小時(shí)
- 蟲號(hào): 1898011
- 注冊(cè): 2012-07-17
- 性別: GG
- 專業(yè): 半導(dǎo)體材料
4樓2015-06-03 10:14:57
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