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zuocuiping

木虫 (职业作家)

应助: 14 (小学生)
金币: 5069.9
散金: 966
红花: 60
帖子: 4021
在线: 1596.2小时
虫号: 890422
注册: 2009-11-01
性别: GG
专业: 半导体光电子器件

[交流] 杂化计算能带

各位好
最近计算纳米带的能带
在杂化计算能带是
KPOINTS如下
Automatically generated mesh
   2
Reciprocal lattice
0.00000000000000 0.00000000000000 0.00000000000000          1
0.33333333333333 0.00000000000000 0.00000000000000          2
0.0  0.0  0.0 0.0
0.5  0.0 0.0 0.0
但是画不出能带
我用脚本转换的能带数据如下
0.000000000000000       -15.91614400000000       -15.91612800000000
0.3333333000000000       -15.55829400000000       -15.55827800000000

0.000000000000000       -15.57826200000000       -15.57824600000000
0.3333333000000000       -15.22367500000000       -15.22365900000000

0.000000000000000       -15.08812700000000       -15.08811000000000
0.3333333000000000       -14.73811300000000       -14.73809600000000

0.000000000000000       -14.44921000000000       -14.44919300000000
0.3333333000000000       -14.50864600000000       -14.50862700000000

0.000000000000000       -13.78940500000000       -13.78938800000000
0.3333333000000000       -14.19124200000000       -14.19122500000000

0.000000000000000       -13.36726200000000       -13.36725000000000
0.3333333000000000       -14.10312300000000       -14.10310600000000

0.000000000000000       -12.90059500000000       -12.90057100000000
0.3333333000000000       -13.73375000000000       -13.73373300000000

0.000000000000000       -12.88240100000000       -12.88237500000000
0.3333333000000000       -13.43889200000000       -13.43887400000000

0.000000000000000       -12.74368800000000       -12.74367100000000
0.3333333000000000       -13.13535000000000       -13.13533200000000

0.000000000000000       -12.69240100000000       -12.69237200000000
0.3333333000000000       -12.99880900000000       -12.99879800000000

0.000000000000000       -12.62429100000000       -12.62426600000000
0.3333333000000000       -12.48210800000000       -12.48208800000000

0.000000000000000       -11.75088300000000       -11.75088400000000
0.3333333000000000       -11.94995800000000       -11.94995100000000

0.000000000000000       -11.73719200000000       -11.73719200000000
0.3333333000000000       -10.85717200000000       -10.85715300000000

0.000000000000000       -10.20842700000000       -10.20840600000000
0.3333333000000000       -10.39378500000000       -10.39376100000000

0.000000000000000       -10.16439000000000       -10.16436600000000
0.3333333000000000       -9.758986999999999       -9.758962000000000

0.000000000000000       -9.974136999999999       -9.974123000000001
0.3333333000000000       -9.757230999999999       -9.757199999999999

0.000000000000000       -9.967779999999999       -9.967756999999999
0.3333333000000000       -9.534775000000000       -9.534749999999999

0.000000000000000       -9.887649000000000       -9.887632000000000
0.3333333000000000       -9.131667000000000       -9.131639000000000

0.000000000000000       -9.594718000000000       -9.594685000000000
0.3333333000000000       -9.010082000000001       -9.010059000000000

0.000000000000000       -9.462690000000000       -9.462667000000000
0.3333333000000000       -8.487038999999999       -8.487010000000000

0.000000000000000       -9.144347999999999       -9.144323000000000
0.3333333000000000       -8.250997999999999       -8.250971999999999

0.000000000000000       -8.574310000000001       -8.574280000000000
0.3333333000000000       -7.683353000000000       -7.683320000000000

0.000000000000000       -7.719020000000000       -7.718978999999999
0.3333333000000000       -7.602171999999999       -7.602131999999999

0.000000000000000       -6.665599000000000       -6.665538999999999
0.3333333000000000       -6.549272999999999       -6.549213000000000

0.000000000000000       -5.801582999999999       -5.801544999999999
0.3333333000000000       -5.794513999999999       -5.794506000000000

0.000000000000000       -5.345604999999999       -5.345585000000000
0.3333333000000000       -5.785392999999999       -5.785387000000000

0.000000000000000       -5.323675999999999       -5.323656999999999
0.3333333000000000       -5.551703000000000       -5.551667000000000

0.000000000000000       -4.953561000000001       -4.953540000000000
0.3333333000000000       -5.418587000000000       -5.418576000000000

0.000000000000000       -4.916746000000000       -4.916729000000000
0.3333333000000000       -5.404869999999999       -5.404855000000000

0.000000000000000       -4.907852000000000       -4.907840999999999
0.3333333000000000       -5.295033000000000       -5.295017000000000

0.000000000000000       -4.866899999999999       -4.866878999999999
0.3333333000000000       -5.038774999999999       -5.038755999999999

0.000000000000000       -4.665346000000000       -4.665329000000000
0.3333333000000000       -4.803032000000000       -4.802998000000001

0.000000000000000       -4.195026000000000       -4.194969000000000
0.3333333000000000       -4.716664000000000       -4.716664000000000

0.000000000000000       -4.158764999999999       -4.158738000000000
0.3333333000000000       -4.714801000000000       -4.714798000000000

0.000000000000000       -4.117160000000000       -4.117151000000000
0.3333333000000000       -4.498474000000000       -4.498438000000000

0.000000000000000       -3.967782000000000       -3.967758999999999
0.3333333000000000       -4.338678000000000       -4.338675000000000

0.000000000000000       -3.654921000000000       -3.654857000000000
0.3333333000000000       -4.023498999999999       -4.023493000000000

0.000000000000000       -3.525009000000000       -3.524985000000000
0.3333333000000000       -3.897295000000000       -3.897259999999999

0.000000000000000       -3.383213000000000       -3.383176000000000
0.3333333000000000       -3.405355999999999       -3.405340000000000

0.000000000000000       -3.091641999999999       -3.091646000000000
0.3333333000000000       -3.221852999999999       -3.221822000000000

0.000000000000000       -2.974753000000000       -2.974673999999999
0.3333333000000000       -3.124502000000000       -3.124459000000000

0.000000000000000       -2.897069000000000       -2.897034000000000
0.3333333000000000       -3.046911000000000       -3.046883999999999

0.000000000000000       -2.819716000000000       -2.819694999999999
0.3333333000000000       -2.952756000000000       -2.952732000000000

0.000000000000000       -2.804834000000000       -2.804837000000000
0.3333333000000000       -2.854221000000000       -2.854188000000000

0.000000000000000       -2.428038000000000       -2.428043000000000
0.3333333000000000       -2.838534999999999       -2.838473000000000

0.000000000000000       -2.348686000000000       -2.348654000000000
0.3333333000000000       -2.718877000000000       -2.718847999999999

0.000000000000000       -2.169404999999999       -2.169303999999999
0.3333333000000000       -2.701365000000000       -2.701317000000000

0.000000000000000       -1.997161999999999       -1.997167000000000
0.3333333000000000       -2.343477000000000       -2.343458000000000

0.000000000000000       -1.963207000000000       -1.963188000000000
0.3333333000000000       -2.043556000000000       -2.043460000000000

0.000000000000000       -1.613970999999999       -1.613975000000000
0.3333333000000000       -1.966667999999999       -1.966660999999999

0.000000000000000       -1.592461999999999       -1.592442999999999
0.3333333000000000       -1.925312000000000       -1.925297000000000

0.000000000000000       -1.459031000000000       -1.458934999999999
0.3333333000000000       -1.533278000000000       -1.533220000000000

0.000000000000000       -1.438622000000000       -1.438624000000000
0.3333333000000000       -1.401466999999999       -1.401450000000000

0.000000000000000       -1.202440999999999       -1.202300999999999
0.3333333000000000       -1.377537999999999       -1.377476000000000

0.000000000000000       -1.083534999999999       -1.083435000000000
0.3333333000000000       -1.094455000000000       -1.094380000000000

0.000000000000000    -0.9776729999999993    -0.9776090000000002
0.3333333000000000       -1.067981000000000       -1.067845999999999

0.000000000000000    -0.9212460000000000    -0.9212210000000001
0.3333333000000000    -0.9319049999999995    -0.9318799999999996

0.000000000000000    -0.7987259999999994    -0.7985920000000002
0.3333333000000000    -0.8187809999999995    -0.8186589999999994

0.000000000000000    -0.7625079999999995    -0.7623980000000001
0.3333333000000000    -0.7354180000000001    -0.7353850000000000

0.000000000000000    -0.5271279999999994    -0.5270880000000000
0.3333333000000000    -0.6330760000000000    -0.6330489999999998

0.000000000000000    -0.3287490000000002    -0.3287170000000001
0.3333333000000000    -0.5950540000000002    -0.5948500000000001

0.000000000000000    -0.1506419999999995    -0.1503290000000002
0.3333333000000000    -0.1690290000000001    -0.1687430000000001

0.000000000000000       2.426245000000000       2.426161000000000
0.3333333000000000       2.740560000000000       2.740475000000000

0.000000000000000       2.646961000000000       2.646983000000001
0.3333333000000000       2.758298000000000       2.758330000000000

0.000000000000000       2.749660000000000       2.749676000000000
0.3333333000000000       3.274259000000000       3.274250000000000

0.000000000000000       2.943789000000000       2.943805000000000
0.3333333000000000       3.360248000000000       3.360260000000000

0.000000000000000       3.172586000000000       3.172594000000000
0.3333333000000000       3.424448000000000       3.424450000000000

0.000000000000000       3.177228000000000       3.177260000000000
0.3333333000000000       3.539951000000000       3.540032000000000

0.000000000000000       3.228472000000000       3.228484000000000
0.3333333000000000       3.540546000000000       3.540507000000000

0.000000000000000       3.306375000000000       3.306368000000000
0.3333333000000000       3.744559000000000       3.744532000000000

0.000000000000000       3.307985000000000       3.308037000000000
0.3333333000000000       3.896073000000000       3.896111000000000

0.000000000000000       3.383961000000000       3.383889000000000
0.3333333000000000       3.897453000000000       3.897543000000000

0.000000000000000       3.474757000000000       3.475014000000000
0.3333333000000000       4.025591000000000       4.025602000000000

0.000000000000000       3.790034000000000       3.790055000000000
0.3333333000000000       4.188464000000001       4.189044000000000

0.000000000000000       3.877190000000000       3.877247000000000
0.3333333000000000       4.203405000000000       4.203411000000000

0.000000000000000       3.915706000000000       3.915759000000000
0.3333333000000000       4.241645000000000       4.241634000000000

0.000000000000000       3.919766000000000       3.919786000000000
0.3333333000000000       4.371682000000000       4.371946000000000

0.000000000000000       4.347753000000000       4.347335000000000
0.3333333000000000       4.443474000000000       4.443483000000001

0.000000000000000       4.379330000000000       4.379365000000000
0.3333333000000000       4.534127000000000       4.533926000000000

0.000000000000000       4.562522000000000       4.562530000000001
0.3333333000000000       4.726412000000000       4.727061000000000

0.000000000000000       4.706995000000000       4.706997000000000
0.3333333000000000       4.818182000000000       4.818197000000001

0.000000000000000       4.752222000000001       4.752262000000000
0.3333333000000000       5.223978000000001       5.224012000000000

0.000000000000000       4.772167000000000       4.772168000000001
0.3333333000000000       5.362713000000000       5.362702000000001

0.000000000000000       4.793062000000000       4.793062000000000
0.3333333000000000       5.371024000000000       5.371364000000000

0.000000000000000       4.879053000000000       4.879058000000001
0.3333333000000000       5.411226000000000       5.411478000000001

0.000000000000000       4.962181000000000       4.962227000000000
0.3333333000000000       5.515761000000000       5.517163000000000

0.000000000000000       5.140746000000000       5.140744000000000
0.3333333000000000       5.549473000000001       5.555668000000001

0.000000000000000       5.199922000000000       5.204141000000000
0.3333333000000000       5.699599000000000       5.699492000000000

0.000000000000000       5.361852000000001       5.360727000000001
0.3333333000000000       5.728408000000000       5.728404000000000

0.000000000000000       5.388709000000000       5.405127000000000
0.3333333000000000       5.766652000000001       5.768067000000000

0.000000000000000       5.418393000000000       5.418528000000000
0.3333333000000000       5.812719000000000       5.811344000000000

0.000000000000000       5.453158000000000       5.453171000000000
0.3333333000000000       5.846731000000000       5.851120000000000

0.000000000000000       5.678926000000001       5.678813000000000
0.3333333000000000       5.851528000000000       5.852545000000000

0.000000000000000       5.721607000000001       5.690587000000001
0.3333333000000000       5.943699000000001       5.942178000000000

0.000000000000000       5.768364000000000       5.768456000000000
0.3333333000000000       6.080057000000000       6.050797000000000

0.000000000000000       5.794756000000000       5.796809000000001
0.3333333000000000       6.112262000000000       6.097567000000000

懂的人交流一下
谢谢

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