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[求助]
态密度计算问题
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赝势没有d轨道 算出的态密度却有d 这种情况怎么解决？ 可以直接忽略d吗？ 该怎么解决呢 ？ 跪求大侠指点 |
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信息确实不够全面 最不喜欢看到这样的问题啦 模糊提问 只能迷糊回答
5楼2013-08-08 08:48:12
chinagoodnes
新虫 (小有名气)
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4楼2013-08-07 22:42:18
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大侠分割出来的数据如下 ： E su px py pz pt d1 d2 d3 d4 d5 dt tt -16.8711 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -16.7941 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -16.7171 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -16.6411 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -16.5641 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -16.4871 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -16.4111 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -16.3341 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -16.2581 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -16.1811 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -16.1041 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -16.0281 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -15.9511 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -15.8741 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -15.7981 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -15.7211 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -15.6441 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -15.5681 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -15.4911 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -15.4141 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -15.3381 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -15.2611 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -15.1841 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -15.1081 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -15.0311 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -14.9541 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -14.8781 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -14.8011 8.0120e-01 6.1890e-03 1.7860e-03 1.8570e-02 2.6545e-02 1.1550e-03 2.9550e-05 1.5430e-03 8.8670e-05 3.8500e-04 3.2012e-03 8.3095e-01 -14.7241 5.4220e-01 4.1440e-03 2.0530e-03 1.2430e-02 1.8627e-02 7.8660e-04 2.8790e-05 9.7630e-04 8.6380e-05 2.6220e-04 2.1403e-03 5.6297e-01 -14.6481 4.8460e-01 3.6720e-03 2.2900e-03 1.1010e-02 1.6972e-02 7.0620e-04 3.0650e-05 8.2280e-04 9.1960e-05 2.3540e-04 1.8870e-03 5.0346e-01 -14.5711 4.5160e-01 3.3880e-03 2.4190e-03 1.0160e-02 1.5967e-02 6.6050e-04 3.1890e-05 7.1620e-04 9.5680e-05 2.2020e-04 1.7245e-03 4.6929e-01 -14.4941 4.3980e-01 3.2650e-03 2.4410e-03 9.7960e-03 1.5502e-02 6.4500e-04 3.2540e-05 6.4370e-04 9.7620e-05 2.1510e-04 1.6340e-03 4.5694e-01 -14.4181 4.5290e-01 3.3240e-03 2.3390e-03 9.9720e-03 1.5635e-02 6.6490e-04 3.2600e-05 6.0190e-04 9.7820e-05 2.2170e-04 1.6189e-03 4.7015e-01 -14.3411 5.2760e-01 3.8100e-03 2.1260e-03 1.1430e-02 1.7366e-02 7.6740e-04 3.2610e-05 6.4980e-04 9.7840e-05 2.5580e-04 1.8035e-03 5.4677e-01 -14.2651 6.7140e-01 6.4310e-03 1.5860e-03 1.4950e-02 2.2967e-02 1.0220e-03 8.3780e-05 7.0730e-04 1.1430e-04 4.5710e-04 2.3845e-03 6.9675e-01 -14.1881 1.1270e-02 9.8020e-04 3.8390e-05 5.1460e-04 1.5332e-03 3.7350e-05 3.1780e-05 2.3980e-05 1.1400e-05 7.7540e-05 1.8205e-04 1.2985e-02 -14.1111 9.7880e-03 8.0770e-04 3.1440e-05 4.3000e-04 1.2691e-03 3.1250e-05 2.8030e-05 1.9420e-05 9.9960e-06 6.3910e-05 1.5261e-04 1.1210e-02 -14.0351 8.6660e-03 6.8810e-04 2.2680e-05 3.6940e-04 1.0802e-03 2.6910e-05 2.5570e-05 1.5860e-05 8.9850e-06 5.4470e-05 1.3179e-04 9.8780e-03 -13.9581 2.1680e-01 1.7120e-03 6.0210e-04 3.6600e-03 5.9741e-03 2.0950e-04 2.4770e-05 6.5370e-04 1.0840e-05 1.0950e-04 1.0083e-03 2.2378e-01 -13.8811 8.0340e-02 9.1930e-04 2.4550e-04 1.4450e-03 2.6098e-03 8.6820e-05 2.3290e-05 2.1770e-04 9.2940e-06 6.4200e-05 4.0130e-04 8.3351e-02 -13.8051 6.8610e-02 1.2970e-02 2.1980e-04 5.2850e-03 1.8475e-02 3.8490e-04 4.2210e-04 1.7350e-04 1.4230e-04 9.8640e-04 2.1092e-03 8.9194e-02 -13.7281 6.1240e-02 4.8120e-03 2.8960e-04 2.4540e-03 7.5556e-03 1.7210e-04 1.7210e-04 1.4650e-04 6.1590e-05 3.6420e-04 9.1649e-04 6.9712e-02 -13.6511 5.7420e-02 4.0640e-03 3.5670e-04 2.1450e-03 6.5657e-03 1.5090e-04 1.5630e-04 1.2890e-04 5.8790e-05 3.0790e-04 8.0279e-04 6.4788e-02 -13.5751 5.5730e-02 3.5240e-03 2.1690e-03 1.9400e-03 7.6330e-03 1.4370e-04 1.6260e-04 1.7790e-04 1.0840e-04 2.6930e-04 8.6190e-04 6.4225e-02 -13.4981 5.5420e-02 3.1720e-03 4.1930e-03 1.8220e-03 9.1870e-03 1.4410e-04 1.7640e-04 2.3830e-04 1.6520e-04 2.4560e-04 9.6960e-04 6.5577e-02 -13.4211 7.8990e-02 2.8020e-03 1.4070e-02 2.0780e-03 1.8950e-02 2.0020e-04 2.5250e-04 5.9990e-04 4.4600e-04 2.2850e-04 1.7271e-03 9.9667e-02 -13.3451 1.4400e-11 2.0110e-03 4.0470e-11 6.7030e-04 2.6813e-03 5.1250e-05 1.0470e-04 1.7310e-12 3.4880e-05 1.5380e-04 3.4463e-04 3.0259e-03 -13.2681 3.8860e-03 1.8550e-03 2.1830e-03 6.6940e-04 4.7074e-03 5.8140e-05 1.2290e-04 9.0600e-05 9.4730e-05 1.4410e-04 5.1047e-04 9.1039e-03 -13.1911 2.0710e-01 5.9140e-03 4.7210e-03 3.9760e-03 1.4611e-02 2.5490e-04 3.3700e-04 9.2320e-04 1.9510e-04 4.3610e-04 2.1463e-03 2.2386e-01 -13.1151 1.5960e-01 8.9800e-04 5.7180e-02 2.3880e-03 6.0466e-02 3.9080e-04 5.3640e-04 2.5850e-03 1.5880e-03 1.3840e-04 5.2386e-03 2.2530e-01 -13.0381 2.0190e-01 2.2330e-02 2.4920e-02 9.9360e-03 5.7186e-02 8.0850e-04 1.1260e-03 1.2540e-03 1.0080e-03 1.6250e-03 5.8215e-03 2.6491e-01 -12.9611 3.8490e-03 1.2850e-02 1.4600e-03 4.3370e-03 1.8647e-02 3.1680e-04 5.9730e-04 5.9730e-05 2.3480e-04 9.2230e-04 2.1309e-03 2.4627e-02 -12.8851 4.0090e-03 8.7650e-03 1.0720e-03 2.9730e-03 1.2810e-02 2.1450e-04 4.0550e-04 4.6590e-05 1.6120e-04 6.2100e-04 1.4488e-03 1.8268e-02 -12.8081 1.2230e-02 6.6860e-03 7.1960e-03 2.3710e-03 1.6253e-02 1.9620e-04 3.9690e-04 3.4440e-04 2.9830e-04 4.8280e-04 1.7186e-03 3.0202e-02 -12.7311 2.3310e-02 1.3580e-02 2.0670e-02 4.7620e-03 3.9012e-02 4.2270e-04 9.2290e-04 1.2450e-03 7.8070e-04 9.9530e-04 4.3666e-03 6.6689e-02 -12.6551 2.4040e-01 1.9690e-02 2.1100e-01 1.0310e-02 2.4100e-01 1.7440e-03 2.9260e-03 1.1400e-02 5.9580e-03 1.7310e-03 2.3759e-02 5.0516e-01 -12.5781 2.7920e-02 2.2300e-02 2.6150e-02 8.1140e-03 5.6564e-02 7.3720e-04 1.5990e-03 1.1900e-03 1.1830e-03 1.6530e-03 6.3622e-03 9.0846e-02 -12.5011 4.2370e-02 6.5530e-04 2.0490e-02 1.0100e-03 2.2155e-02 2.0730e-04 2.2400e-04 9.3840e-04 5.9980e-04 9.3860e-05 2.0634e-03 6.6589e-02 -12.4251 7.6150e-02 9.5740e-03 3.0470e-02 4.2370e-03 4.4281e-02 4.7520e-04 8.3330e-04 1.5330e-03 1.0110e-03 7.4320e-04 4.5957e-03 1.2503e-01 -12.3481 8.4520e-02 7.7140e-03 2.3040e-02 3.7400e-03 3.4494e-02 4.2350e-04 7.0740e-04 1.0700e-03 8.2610e-04 6.0280e-04 3.6298e-03 1.2264e-01 -12.2721 1.9550e+00 1.0720e-02 4.7980e-02 1.5330e-02 7.4030e-02 1.0250e-03 7.9630e-04 8.2190e-03 1.1410e-03 7.4190e-04 1.1923e-02 2.0410e+00 -12.1951 2.1950e-02 2.1030e-03 1.0860e-02 9.1270e-04 1.3876e-02 1.1590e-04 2.5430e-04 5.3610e-04 3.1510e-04 1.7210e-04 1.3935e-03 3.7219e-02 -12.1181 3.7740e-02 6.5830e-03 1.6000e-02 2.4970e-03 2.5080e-02 2.5230e-04 6.1320e-04 1.0850e-03 5.4290e-04 4.9150e-04 2.9849e-03 6.5805e-02 -12.0421 1.6430e-02 1.7460e-02 1.6740e-02 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6楼2013-08-08 22:08:32
7楼2013-08-08 22:09:35