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注册: 2010-01-24
专业: 半导体光电子器件

[交流] 【求助】能带中能量的0点

请问由pwscf计算得到了能带的能量值，可这个能量是以那个为参考点的呢，就是0点在那里啊？谢谢大家呢。。。比如线面计算得到的能量，零点是选择在那里的呢？
k =-0.2500 0.2500 0.3582 ( 19612 PWs) bands (ev):

-18.5823 -17.7211 -17.6554 -17.5566 -17.4962 -17.4617 -17.4122 -17.3194
-17.3090 -17.2630 -17.2328 -17.2181 -17.1455 -17.1347 -17.0330 -17.0033
-16.9031 -16.8099 -16.7886 -16.7312 -16.6679 -16.6275 -16.5774 -16.5698
-16.5182 -16.4768 -16.4273 -16.3632 -16.3314 -16.2764 -16.2523 -16.1898
-16.1808 -16.1166 -16.1006 -16.0046 -15.9618 -15.9476 -15.9237 -15.9117
-15.8984 -15.8829 -15.8579 -15.8471 -15.8425 -15.8291 -15.8160 -15.8083
-15.8053 -15.7925 -15.7784 -15.7600 -15.7506 -15.7475 -15.7364 -15.7227
-15.7179 -15.7108 -15.6939 -15.6624 -15.6538 -15.6209 -11.4212  -7.4600
-7.3890  -7.1490  -7.0155  -6.9644  -6.9190  -6.6943  -6.5710  -6.4928
-6.4799  -6.4471  -6.4003  -6.3727  -6.2359  -6.1045  -6.0368  -5.6528
-5.4941  -5.3714  -5.2093  -5.1477  -5.1153  -5.0645  -5.0474  -5.0045
-4.8936  -4.7434  -4.6686  -4.6072  -4.5727  -4.3702  -4.2955  -4.1818
-4.1568  -4.0572  -4.0214  -3.9874  -3.9535  -3.9221  -3.8939  -3.8528
-3.8284  -3.8135  -3.7824  -3.7592  -3.7506  -3.7328  -3.7197  -3.6876
-3.6632  -3.6450  -3.6176  -3.6052  -3.5885  -3.5690  -3.5306  -3.5235
-3.4954  -3.4601  -3.4309  -3.3773  -3.3396  -3.3192  -2.8547  -2.2398
-2.0058  -1.8408  -1.7791  -1.6974  -1.6463  -1.6217  -1.5881  -1.5607
-1.5185  -1.4927  -1.4544  -1.4219  -1.4079  -1.4027  -1.3631  -1.3500
-1.3363  -1.3054  -1.2779  -1.2488  -1.2382  -1.2078  -1.1883  -1.1724
-1.1263  -1.1095  -1.1000  -1.0640  -1.0210  -0.9936  -0.9629  -0.9403
-0.9039  -0.8819  -0.8500  -0.8095  -0.7948  -0.7732  -0.7570  -0.7388
-0.7077  -0.6842  -0.6623  -0.6199  -0.6053  -0.5952  -0.5645  -0.5526
-0.5419  -0.5179  -0.4982  -0.4757  -0.4595  -0.4372  -0.4143  -0.3904
-0.3507  -0.3236  -0.2998  -0.2861  -0.2666  -0.2379  -0.2055  -0.1936
-0.1779  -0.1618  -0.1489  -0.1250  -0.1153  -0.0930  -0.0728  -0.0620
-0.0467  -0.0142 0.0095 0.0223 0.0345 0.0718 0.1183 0.1526
   0.1727 0.2058 0.2390 0.2468 0.3118 0.3230 0.3469 0.3623
   0.4021 0.4259 0.4380 0.4864 0.4949 0.5138 0.5478 0.5814
   0.5968 0.6171 0.6388 0.6719 0.6839 0.7026 0.7213 0.7489
   0.7752 0.7980 0.8097 0.8348 0.8623 0.9108 0.9376 0.9468
   0.9777 0.9914 1.0381 1.0970 1.1138 1.1559 1.1927 1.2084
   1.2333 1.3291 1.3961 1.9980 6.4885 7.2457 7.3921 7.6718
   8.1149 8.5065 8.5740 8.7552 8.8233 9.1009 9.2014 9.3146
   9.3877 9.4384 9.4888 9.5879 9.6729 9.7257 9.8222 9.9375
10.0207  10.1000  10.1488  10.1709  10.2423  10.2780  10.3234  10.3457
10.3804  10.4117  10.4815  10.5245  10.5741  10.6220  10.6671  10.6757
10.7122  10.7424  10.8160  10.8411  10.8816  10.9014  10.9537  10.9737
11.0069  11.0380  11.0512  11.0964  11.1090  11.1354

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