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|---|---|---|---|
| 6f91cb7d32 |
4
.gitattributes
vendored
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4
.gitattributes
vendored
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*.hdf5 filter=lfs diff=lfs merge=lfs -text
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*.zpp filter=lfs diff=lfs merge=lfs -text
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*POSCAR* filter=lfs diff=lfs merge=lfs -text
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*.png filter=lfs diff=lfs merge=lfs -text
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139
example/README.md
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139
example/README.md
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本例子演示一个将 4H-SiC 超胞中声子反折叠的例子。
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超胞中包含 95 个原子，带有一个 C 空位；我们将把它近似反折叠到仅包含 8 个原子的原胞上。
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每一步用到的文件都将给出。简单起见，我们将仅仅计算 Gamma-M 线上的声子谱。
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# 第一步：建立模型
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首先需要准备好已经已经充分弛豫的原胞模型，和在这个原胞模型基础上构造的、未弛豫的、带一个 C 空位的超胞模型。
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原胞和超胞的格矢矩阵分别为：
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```yaml
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PrimitiveCell:
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- [ 3.0799, 0, 0 ]
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- [ -1.53995, 2.66727, 0 ]
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- [ 0, 0, 10.0822 ]
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SuperCell:
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- [ 9.2397, 0, 0 ]
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- [ -4.61985, 8.00181, 0 ]
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- [ 0, 0, 10.0822 ]
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```
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这里的每一行代表一个格矢（与 POSCAR 相同），单位为埃。
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超胞的格矢矩阵可以看作是原胞的格矢矩阵左乘一个变换矩阵得到的：
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```yaml
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Transformation:
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- [ 3, 0, 0 ]
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- [ 2, 4, 0 ]
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- [ 0, 0, 1 ]
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```
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变换矩阵的一定都是整数（否则将无法保持周期性）。
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得到超胞模型后，对它进行弛豫。稍后的声子反折叠步骤中，需要用到弛豫后超胞模型中各个原子的位置。
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注意：在稍后的声子反折叠步骤中，使用的超胞格矢矩阵是弛豫前的数据，而不是弛豫后的数据。
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弛豫过程中超胞的格矢矩阵的变化通常很小，在反折叠算法中不予考虑。
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注意，在从原胞模型构造超胞模型时，不能整体平移或者旋转坐标系，也不能整体平移或者旋转原子，
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否则最终计算出来的结果将不正确。
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缺陷导致的少数原子的位移是可以接受。
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# 第二步：计算超胞中的 Q 点坐标
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思考一个问题：原胞中 Gamma-M 线上的声子模式，对应于超胞中哪些 Q 点的模式？
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这个问题经过仔细思考后并不难回答，尤其是对于那些变换矩阵为对角矩阵的超胞。
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但对于一般的超胞，手动计算时容易出错，因此我写了一个功能来处理这个问题。
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假定我们要求从 Gamma 到 M 点的路径上，共 11 个 Q 点的声子模式。
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这 11 个 Q 点的坐标为 $(0, 0, 0)$ 到 $(0.5, 0, 0)$。
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我们可以使用以下配置文件来计算这些 Q 点在超胞中的坐标：
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```yaml
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Transformation:
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- [ 3, 0, 0 ]
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- [ 2, 4, 0 ]
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- [ 0, 0, 1 ]
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Qpoints:
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- [0, 0, 0]
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- [0.05, 0, 0]
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- [0.1, 0, 0]
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- [0.15, 0, 0]
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- [0.2, 0, 0]
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- [0.25, 0, 0]
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- [0.3, 0, 0]
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- [0.35, 0, 0]
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- [0.4, 0, 0]
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- [0.45, 0, 0]
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- [0.5, 0, 0]
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OutputFile:
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Filename: fold-output.yaml
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Format: yaml
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```
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运行命令：
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```bash
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ufo fold fold.yaml
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```
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得到：
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```yaml
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Qpoints:
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- [ 0.00000000, 0.00000000, 0.00000000 ]
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- [ 0.15000000, 0.09999999, 0.00000000 ]
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- [ 0.30000000, 0.19999998, 0.00000000 ]
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- [ 0.45000000, 0.29999997, 0.00000000 ]
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- [ 0.60000000, 0.39999996, 0.00000000 ]
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- [ 0.75000000, 0.49999995, 0.00000000 ]
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- [ 0.90000000, 0.59999994, 0.00000000 ]
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- [ 0.05000000, 0.69999993, 0.00000000 ]
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- [ 0.20000000, 0.79999992, 0.00000000 ]
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- [ 0.35000000, 0.89999991, 0.00000000 ]
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- [ 0.50000000, 0.99999990, 0.00000000 ]
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```
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结果表明，原胞中 Gamma-M 线经过格矢变换后分裂成了两条，
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一条是 $(0, 0, 0)$ 点到 $(1, \frac23, 0)$ 点，另一条是 $(0, \frac23, 0)$ 点到 $(0.5, 1, 0)$ 点。
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大致在草稿纸上画个图，可以确认这个结果是合理的：第二段在下一个周期中与第一段相连。
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有时可以据此略微调整原胞中所求点的位置，使得在超胞中此处的声子可以严格求出而不需插值。
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此例子不适合演示这个方法。
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# 第三步：计算声子谱
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使用 Phonopy 计算超胞中，上一步中得到的几条路径上的声子。
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你可以使用任意你认为合适的参数来计算，只要能得到声子谱，之后的计算都可以进行下去。
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注意：这一步需要的计算量往往比较大，常常需要计算几百或几千个模型中的原子受力。
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建议先计算其中一个并输出 WAVECAR，然后将 WAVECAR 软连接到其他计算中，以加速计算。
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注意：如果 phonopy 输出的数据太大，可以使用 hdf5 格式的输出以加速处理。
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# 第四步：声子谱反折叠
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反折叠需要的配置比较多且复杂。
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```yaml
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|
PrimativeCell:
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- [ 3.0799, 0, 0 ]
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- [ -1.53995, 2.66727, 0 ]
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- [ 0, 0, 10.0822 ]
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|
Transformation:
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- [ 3, 0, 0 ]
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- [ 2, 4, 0 ]
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- [ 0, 0, 1 ]
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PrimativeCellBasisNumber: [ 8, 8, 8 ]
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AtomPositionInputFile:
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Format: yaml
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Filename: phonopy.yaml # 或 phonopy_disp.yaml
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QpointDataInputFile:
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Format: yaml
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Filename: phonopy.yaml
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QpointDataOutputFile:
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- Format: yaml
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Filename: phonopy_folded.yaml
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```
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BIN
example/step1/primitive_cell/POSCAR
LFS
Normal file
BIN
example/step1/primitive_cell/POSCAR
LFS
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Binary file not shown.
103
example/step1/super_cell/CONTCAR
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103
example/step1/super_cell/CONTCAR
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POSCAR file written by Ovito 3.7.11
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1.000000000000000
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||||||
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9.2673899685017957 0.0000000000000000 0.0000000000000000
|
||||||
|
0.0000000000000000 10.6774221488510186 -0.0181004282034319
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||||||
|
0.0000000000000000 -0.0171993991549284 10.1116441082647377
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|
Si C
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|
48 47
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|
Direct
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||||||
|
-0.0000557863121398 0.1668131534569660 0.2495178577809962
|
||||||
|
0.1666666570000004 0.0821651768612523 0.7494996261803192
|
||||||
|
0.0000785931726128 -0.0008014364573324 -0.0019171777870414
|
||||||
|
-0.0001332313405060 0.0010323603084980 0.4990245675767412
|
||||||
|
0.8333163913323451 0.4170889259273483 0.2509448387496841
|
||||||
|
0.0010593515672643 0.3339499564673934 0.7504013581078407
|
||||||
|
0.8333234221246683 0.2494366873144543 -0.0001913591111189
|
||||||
|
0.8335033186823803 0.2508241081996696 0.5000431170293115
|
||||||
|
0.6666666659999976 0.6667639132151945 0.2493250038919751
|
||||||
|
0.8328430132025012 0.5824561773357575 0.7502934292698500
|
||||||
|
0.6666666670000012 0.4993068721873999 0.0001383770014351
|
||||||
|
0.6666666670000012 0.5005472005797680 0.5002523804663008
|
||||||
|
0.4999087106685396 0.9169692013808204 0.2492033506084066
|
||||||
|
0.6666666570000004 0.8337032368714793 0.7504363269561648
|
||||||
|
0.4995637733746955 0.7493807863038214 -0.0008564098823073
|
||||||
|
0.5003725611872856 0.7503863239197331 0.4992410940474822
|
||||||
|
0.3333891193121384 0.1668131534569660 0.2495178577809962
|
||||||
|
0.4992733589909116 0.0818752444180838 0.7497937354374519
|
||||||
|
0.3332547398273861 -0.0008014364573324 -0.0019171777870414
|
||||||
|
0.3334665643405045 0.0010323603084980 0.4990245675767412
|
||||||
|
0.1666666659999976 0.4169480526102884 0.2506028916346738
|
||||||
|
0.3322739714327337 0.3339499564673934 0.7504013581078407
|
||||||
|
0.1666666670000012 0.2497373319249146 -0.0000499395300293
|
||||||
|
0.1666666670000012 0.2505366718958373 0.4997757704091679
|
||||||
|
0.0007343296568028 0.6675813991651439 0.2507455593024008
|
||||||
|
0.1666666570000004 0.5882597899202560 0.7580329988559029
|
||||||
|
-0.0006769397216459 0.4989432733446046 0.0018414165511462
|
||||||
|
0.0010383420437462 0.5016621987383314 0.5008853395289279
|
||||||
|
0.8334246223314590 0.9169692013808204 0.2492033506084066
|
||||||
|
0.0000682038488344 0.8265801375506314 0.7450704126627182
|
||||||
|
0.8337695596253030 0.7493807863038214 -0.0008564098823073
|
||||||
|
0.8329607718127133 0.7503863239197331 0.4992410940474822
|
||||||
|
0.6666666659999976 0.1670868510386173 0.2499476084075379
|
||||||
|
0.8340599550090892 0.0818752444180838 0.7497937354374519
|
||||||
|
0.6666666670000012 -0.0005225484838031 -0.0002518136909808
|
||||||
|
0.6666666670000012 0.0005098915308569 0.4992736940964735
|
||||||
|
0.5000169416676533 0.4170889259273483 0.2509448387496841
|
||||||
|
0.6666666570000004 0.3320791225644938 0.7499985648946081
|
||||||
|
0.5000099108753309 0.2494366873144543 -0.0001913591111189
|
||||||
|
0.4998300143176183 0.2508241081996696 0.5000431170293115
|
||||||
|
0.3325990033431961 0.6675813991651439 0.2507455593024008
|
||||||
|
0.5004902997974959 0.5824561773357575 0.7502934292698500
|
||||||
|
0.3340102727216447 0.4989432733446046 0.0018414165511462
|
||||||
|
0.3322949909562527 0.5016621987383314 0.5008853395289279
|
||||||
|
0.1666666659999976 0.9180544950396436 0.2478666411127934
|
||||||
|
0.3332651191511635 0.8265801375506314 0.7450704126627182
|
||||||
|
0.1666666670000012 0.7492229363186385 0.0001611773946995
|
||||||
|
0.1666666670000012 0.7586221208203656 0.5025559614474544
|
||||||
|
-0.0003543855561368 0.1676511882651485 0.4376401280043795
|
||||||
|
0.1666666570000004 0.0828996116757371 0.9371848303263415
|
||||||
|
-0.0003591309494861 0.0000023801845120 0.1856212094249273
|
||||||
|
0.0015663355615017 -0.0026327726480436 0.6863958225036811
|
||||||
|
0.8337845559136262 0.4178115825074205 0.4389674348305436
|
||||||
|
-0.0001023038646378 0.3327868228709865 0.9381885158054116
|
||||||
|
0.8333373011703021 0.2502176615540846 0.1873187173259448
|
||||||
|
0.8342772552129253 0.2495543040285077 0.6873480333936619
|
||||||
|
0.6666666659999976 0.6669417550050203 0.4369673987476388
|
||||||
|
0.8333807305605515 0.5824145944486363 0.9381784129487265
|
||||||
|
0.6666666670000012 0.4997745444284661 0.1874992047550911
|
||||||
|
0.6666666670000012 0.4986742269313283 0.6876164226427359
|
||||||
|
0.4999339071178296 0.9171919757061141 0.4373995923163460
|
||||||
|
0.6666666570000004 0.8325907836040870 0.9377955619721441
|
||||||
|
0.4994945329888917 0.7500616410188495 0.1869506467429709
|
||||||
|
0.5026656836615087 0.7480725752499672 0.6860625197385234
|
||||||
|
0.3336877185561356 0.1676511882651485 0.4376401280043795
|
||||||
|
0.5000447115614929 0.0824669311545484 0.9373067134583003
|
||||||
|
0.3336924639494850 0.0000023801845120 0.1856212094249273
|
||||||
|
0.3317669974384970 -0.0026327726480436 0.6863958225036811
|
||||||
|
0.1666666659999976 0.4174122540170955 0.4385569558692831
|
||||||
|
0.3334356268646358 0.3327868228709865 0.9381885158054116
|
||||||
|
0.1666666670000012 0.2500772537096505 0.1873263641549840
|
||||||
|
0.1666666670000012 0.2496312870965579 0.6872470991449243
|
||||||
|
0.0013188200046441 0.6685626427893232 0.4398333944722485
|
||||||
|
0.1666666570000004 0.5809667172472394 0.9434672115062485
|
||||||
|
-0.0002064199071260 0.5002787858188761 0.1889409420456360
|
||||||
|
0.0015430640609559 0.5024439923185628 0.6881853863336864
|
||||||
|
0.8333994258821685 0.9171919757061141 0.4373995923163460
|
||||||
|
0.0009625351257081 0.8317674754963278 0.9354088923528614
|
||||||
|
0.8338388000111076 0.7500616410188495 0.1869506467429709
|
||||||
|
0.8306676493384901 0.7480725752499672 0.6860625197385234
|
||||||
|
0.6666666659999976 0.1675291153356092 0.4379848675305987
|
||||||
|
0.8332886024385080 0.0824669311545484 0.9373067134583003
|
||||||
|
0.6666666670000012 0.0001944358287058 0.1870538575713719
|
||||||
|
0.6666666670000012 -0.0002360120450371 0.6867185860979695
|
||||||
|
0.4995487770863726 0.4178115825074205 0.4389674348305436
|
||||||
|
0.6666666570000004 0.3324461382685149 0.9378848515350188
|
||||||
|
0.4999960318296968 0.2502176615540846 0.1873187173259448
|
||||||
|
0.4990560777870729 0.2495543040285077 0.6873480333936619
|
||||||
|
0.3320145129953548 0.6685626427893232 0.4398333944722485
|
||||||
|
0.4999525824394457 0.5824145944486363 0.9381784129487265
|
||||||
|
0.3335397529071246 0.5002787858188761 0.1889409420456360
|
||||||
|
0.3317902689390430 0.5024439923185628 0.6881853863336864
|
||||||
|
0.1666666659999976 0.9216121818138033 0.4343691564472280
|
||||||
|
0.3323707878742898 0.8317674754963278 0.9354088923528614
|
||||||
|
0.1666666670000012 0.7508040359125291 0.1873373990293362
|
||||||
33
example/step1/super_cell/INCAR
Normal file
33
example/step1/super_cell/INCAR
Normal file
@@ -0,0 +1,33 @@
|
|||||||
|
# write many output files
|
||||||
|
LWAVE = T
|
||||||
|
LCHARG = F
|
||||||
|
LELF = F
|
||||||
|
LEPSILON = F
|
||||||
|
LCALCEPS = F
|
||||||
|
|
||||||
|
# use high precision
|
||||||
|
PREC = Accurate
|
||||||
|
EDIFF = 1E-8
|
||||||
|
EDIFFG = -1E-4
|
||||||
|
|
||||||
|
# enough ionic steps
|
||||||
|
NSW = 100
|
||||||
|
|
||||||
|
# calculate forces and stress tensor, and allow all degrees of freedom (atom positions, cell shape, and cell volume)
|
||||||
|
ISIF = 3
|
||||||
|
|
||||||
|
# use conjugate gradient algorithm to do ionic relaxation
|
||||||
|
IBRION = 2
|
||||||
|
|
||||||
|
# use Gaussian smearing to set partial occupancies for each orbital, commonly suggested
|
||||||
|
ISMEAR = 0
|
||||||
|
|
||||||
|
# use Vosko-Wilk-Nusair interpolation to enchange the estimation of magnetic moments and energies
|
||||||
|
VOSKOWN = 1
|
||||||
|
|
||||||
|
# set symmetry
|
||||||
|
ISYM = 2
|
||||||
|
|
||||||
|
# projection done in reciprocal space for small unit cells,
|
||||||
|
# in real space for large unit cells
|
||||||
|
LREAL = F
|
||||||
5
example/step1/super_cell/KPOINTS
Normal file
5
example/step1/super_cell/KPOINTS
Normal file
@@ -0,0 +1,5 @@
|
|||||||
|
3X3X3
|
||||||
|
0
|
||||||
|
Gamma
|
||||||
|
3 3 3
|
||||||
|
0 0 0
|
||||||
BIN
example/step1/super_cell/POSCAR
LFS
Normal file
BIN
example/step1/super_cell/POSCAR
LFS
Normal file
Binary file not shown.
12
example/step2/fold-output.yaml
Normal file
12
example/step2/fold-output.yaml
Normal file
@@ -0,0 +1,12 @@
|
|||||||
|
Qpoints:
|
||||||
|
- [ 0.00000000, 0.00000000, 0.00000000 ]
|
||||||
|
- [ 0.15000000, 0.09999999, 0.00000000 ]
|
||||||
|
- [ 0.30000000, 0.19999998, 0.00000000 ]
|
||||||
|
- [ 0.45000000, 0.29999997, 0.00000000 ]
|
||||||
|
- [ 0.60000000, 0.39999996, 0.00000000 ]
|
||||||
|
- [ 0.75000000, 0.49999995, 0.00000000 ]
|
||||||
|
- [ 0.90000000, 0.59999994, 0.00000000 ]
|
||||||
|
- [ 0.05000000, 0.69999993, 0.00000000 ]
|
||||||
|
- [ 0.20000000, 0.79999992, 0.00000000 ]
|
||||||
|
- [ 0.35000000, 0.89999991, 0.00000000 ]
|
||||||
|
- [ 0.50000000, 0.99999990, 0.00000000 ]
|
||||||
20
example/step2/fold.yaml
Normal file
20
example/step2/fold.yaml
Normal file
@@ -0,0 +1,20 @@
|
|||||||
|
SuperCellMultiplier: [ 3, 4, 1 ]
|
||||||
|
SuperCellDeformation:
|
||||||
|
- [ 1, 0, 0 ]
|
||||||
|
- [ 0.6666666, 1, 0 ]
|
||||||
|
- [ 0, 0, 1 ]
|
||||||
|
Qpoints:
|
||||||
|
- [0, 0, 0]
|
||||||
|
- [0.05, 0, 0]
|
||||||
|
- [0.1, 0, 0]
|
||||||
|
- [0.15, 0, 0]
|
||||||
|
- [0.2, 0, 0]
|
||||||
|
- [0.25, 0, 0]
|
||||||
|
- [0.3, 0, 0]
|
||||||
|
- [0.35, 0, 0]
|
||||||
|
- [0.4, 0, 0]
|
||||||
|
- [0.45, 0, 0]
|
||||||
|
- [0.5, 0, 0]
|
||||||
|
OutputFile:
|
||||||
|
Filename: fold-output.yaml
|
||||||
|
Format: yaml
|
||||||
4
example/step3/1_build_models/build.zsh
Executable file
4
example/step3/1_build_models/build.zsh
Executable file
@@ -0,0 +1,4 @@
|
|||||||
|
#!/usr/bin/env zsh
|
||||||
|
|
||||||
|
cp ../../step1/super_cell/CONTCAR POSCAR
|
||||||
|
phonopy ./phonopy.conf
|
||||||
3
example/step3/1_build_models/phonopy.conf
Normal file
3
example/step3/1_build_models/phonopy.conf
Normal file
@@ -0,0 +1,3 @@
|
|||||||
|
CREATE_DISPLACEMENTS = .TRUE.
|
||||||
|
DIM = 1 1 1
|
||||||
|
SYMMETRY_TOLERANCE = 1e-4
|
||||||
10
example/step3/2_run_selfconsistence/build.zsh
Executable file
10
example/step3/2_run_selfconsistence/build.zsh
Executable file
@@ -0,0 +1,10 @@
|
|||||||
|
#!/usr/bin/env zsh
|
||||||
|
|
||||||
|
for i in {001..316}; do
|
||||||
|
mkdir -p job/$i
|
||||||
|
pushd job/$i
|
||||||
|
cp ../../../1_build_models/POSCAR-$i POSCAR
|
||||||
|
cp ../../{INCAR,POTCAR,KPOINTS} .
|
||||||
|
ln -s ../../WAVECAR .
|
||||||
|
popd
|
||||||
|
done
|
||||||
BIN
example/step4/band.hdf5
LFS
Normal file
BIN
example/step4/band.hdf5
LFS
Normal file
Binary file not shown.
108
example/step4/config.yaml
Normal file
108
example/step4/config.yaml
Normal file
@@ -0,0 +1,108 @@
|
|||||||
|
PrimativeCell:
|
||||||
|
- [ 3.0799000263, 0.0000000000, 0.0000000000 ]
|
||||||
|
- [ -1.5399500132, 2.6672716639, 0.0000000000 ]
|
||||||
|
- [ 0.0000000000, 0.0000000000, 10.0822000504 ]
|
||||||
|
SuperCellTransformation:
|
||||||
|
- [ 3, 0, 0 ]
|
||||||
|
- [ 2, 4, 0 ]
|
||||||
|
- [ 0, 0, 1 ]
|
||||||
|
PrimativeCellBasisNumber: [ 8, 8, 8 ]
|
||||||
|
AtomPositionBySuperCell:
|
||||||
|
- [ 0.9999442136878602, 0.1668131534569660, 0.2495178577809962 ]
|
||||||
|
- [ 0.1666666570000004, 0.0821651768612523, 0.7494996261803192 ]
|
||||||
|
- [ 0.0000785931726128, 0.9991985635426676, 0.9980828222129586 ]
|
||||||
|
- [ 0.9998667686594940, 0.0010323603084980, 0.4990245675767412 ]
|
||||||
|
- [ 0.8333163913323451, 0.4170889259273483, 0.2509448387496841 ]
|
||||||
|
- [ 0.0010593515672643, 0.3339499564673934, 0.7504013581078407 ]
|
||||||
|
- [ 0.8333234221246683, 0.2494366873144543, 0.9998086408888811 ]
|
||||||
|
- [ 0.8335033186823803, 0.2508241081996696, 0.5000431170293115 ]
|
||||||
|
- [ 0.6666666659999976, 0.6667639132151945, 0.2493250038919751 ]
|
||||||
|
- [ 0.8328430132025012, 0.5824561773357575, 0.7502934292698500 ]
|
||||||
|
- [ 0.6666666670000012, 0.4993068721873999, 0.0001383770014351 ]
|
||||||
|
- [ 0.6666666670000012, 0.5005472005797680, 0.5002523804663008 ]
|
||||||
|
- [ 0.4999087106685396, 0.9169692013808204, 0.2492033506084066 ]
|
||||||
|
- [ 0.6666666570000004, 0.8337032368714793, 0.7504363269561648 ]
|
||||||
|
- [ 0.4995637733746955, 0.7493807863038214, 0.9991435901176927 ]
|
||||||
|
- [ 0.5003725611872856, 0.7503863239197331, 0.4992410940474822 ]
|
||||||
|
- [ 0.3333891193121384, 0.1668131534569660, 0.2495178577809962 ]
|
||||||
|
- [ 0.4992733589909116, 0.0818752444180838, 0.7497937354374519 ]
|
||||||
|
- [ 0.3332547398273861, 0.9991985635426676, 0.9980828222129586 ]
|
||||||
|
- [ 0.3334665643405045, 0.0010323603084980, 0.4990245675767412 ]
|
||||||
|
- [ 0.1666666659999976, 0.4169480526102884, 0.2506028916346738 ]
|
||||||
|
- [ 0.3322739714327337, 0.3339499564673934, 0.7504013581078407 ]
|
||||||
|
- [ 0.1666666670000012, 0.2497373319249146, 0.9999500604699707 ]
|
||||||
|
- [ 0.1666666670000012, 0.2505366718958373, 0.4997757704091679 ]
|
||||||
|
- [ 0.0007343296568028, 0.6675813991651439, 0.2507455593024008 ]
|
||||||
|
- [ 0.1666666570000004, 0.5882597899202560, 0.7580329988559029 ]
|
||||||
|
- [ 0.9993230602783540, 0.4989432733446046, 0.0018414165511462 ]
|
||||||
|
- [ 0.0010383420437462, 0.5016621987383314, 0.5008853395289279 ]
|
||||||
|
- [ 0.8334246223314590, 0.9169692013808204, 0.2492033506084066 ]
|
||||||
|
- [ 0.0000682038488344, 0.8265801375506314, 0.7450704126627182 ]
|
||||||
|
- [ 0.8337695596253030, 0.7493807863038214, 0.9991435901176927 ]
|
||||||
|
- [ 0.8329607718127133, 0.7503863239197331, 0.4992410940474822 ]
|
||||||
|
- [ 0.6666666659999976, 0.1670868510386173, 0.2499476084075379 ]
|
||||||
|
- [ 0.8340599550090892, 0.0818752444180838, 0.7497937354374519 ]
|
||||||
|
- [ 0.6666666670000012, 0.9994774515161969, 0.9997481863090192 ]
|
||||||
|
- [ 0.6666666670000012, 0.0005098915308569, 0.4992736940964735 ]
|
||||||
|
- [ 0.5000169416676533, 0.4170889259273483, 0.2509448387496841 ]
|
||||||
|
- [ 0.6666666570000004, 0.3320791225644938, 0.7499985648946081 ]
|
||||||
|
- [ 0.5000099108753309, 0.2494366873144543, 0.9998086408888811 ]
|
||||||
|
- [ 0.4998300143176183, 0.2508241081996696, 0.5000431170293115 ]
|
||||||
|
- [ 0.3325990033431961, 0.6675813991651439, 0.2507455593024008 ]
|
||||||
|
- [ 0.5004902997974959, 0.5824561773357575, 0.7502934292698500 ]
|
||||||
|
- [ 0.3340102727216447, 0.4989432733446046, 0.0018414165511462 ]
|
||||||
|
- [ 0.3322949909562527, 0.5016621987383314, 0.5008853395289279 ]
|
||||||
|
- [ 0.1666666659999976, 0.9180544950396436, 0.2478666411127934 ]
|
||||||
|
- [ 0.3332651191511635, 0.8265801375506314, 0.7450704126627182 ]
|
||||||
|
- [ 0.1666666670000012, 0.7492229363186385, 0.0001611773946995 ]
|
||||||
|
- [ 0.1666666670000012, 0.7586221208203656, 0.5025559614474544 ]
|
||||||
|
- [ 0.9996456144438632, 0.1676511882651485, 0.4376401280043795 ]
|
||||||
|
- [ 0.1666666570000004, 0.0828996116757371, 0.9371848303263415 ]
|
||||||
|
- [ 0.9996408690505139, 0.0000023801845120, 0.1856212094249273 ]
|
||||||
|
- [ 0.0015663355615017, 0.9973672273519564, 0.6863958225036811 ]
|
||||||
|
- [ 0.8337845559136262, 0.4178115825074205, 0.4389674348305436 ]
|
||||||
|
- [ 0.9998976961353622, 0.3327868228709865, 0.9381885158054116 ]
|
||||||
|
- [ 0.8333373011703021, 0.2502176615540846, 0.1873187173259448 ]
|
||||||
|
- [ 0.8342772552129253, 0.2495543040285077, 0.6873480333936619 ]
|
||||||
|
- [ 0.6666666659999976, 0.6669417550050203, 0.4369673987476388 ]
|
||||||
|
- [ 0.8333807305605515, 0.5824145944486363, 0.9381784129487265 ]
|
||||||
|
- [ 0.6666666670000012, 0.4997745444284661, 0.1874992047550911 ]
|
||||||
|
- [ 0.6666666670000012, 0.4986742269313283, 0.6876164226427359 ]
|
||||||
|
- [ 0.4999339071178296, 0.9171919757061141, 0.4373995923163460 ]
|
||||||
|
- [ 0.6666666570000004, 0.8325907836040870, 0.9377955619721441 ]
|
||||||
|
- [ 0.4994945329888917, 0.7500616410188495, 0.1869506467429709 ]
|
||||||
|
- [ 0.5026656836615087, 0.7480725752499672, 0.6860625197385234 ]
|
||||||
|
- [ 0.3336877185561356, 0.1676511882651485, 0.4376401280043795 ]
|
||||||
|
- [ 0.5000447115614929, 0.0824669311545484, 0.9373067134583003 ]
|
||||||
|
- [ 0.3336924639494850, 0.0000023801845120, 0.1856212094249273 ]
|
||||||
|
- [ 0.3317669974384970, 0.9973672273519564, 0.6863958225036811 ]
|
||||||
|
- [ 0.1666666659999976, 0.4174122540170955, 0.4385569558692831 ]
|
||||||
|
- [ 0.3334356268646358, 0.3327868228709865, 0.9381885158054116 ]
|
||||||
|
- [ 0.1666666670000012, 0.2500772537096505, 0.1873263641549840 ]
|
||||||
|
- [ 0.1666666670000012, 0.2496312870965579, 0.6872470991449243 ]
|
||||||
|
- [ 0.0013188200046441, 0.6685626427893232, 0.4398333944722485 ]
|
||||||
|
- [ 0.1666666570000004, 0.5809667172472394, 0.9434672115062485 ]
|
||||||
|
- [ 0.9997935800928740, 0.5002787858188761, 0.1889409420456360 ]
|
||||||
|
- [ 0.0015430640609559, 0.5024439923185628, 0.6881853863336864 ]
|
||||||
|
- [ 0.8333994258821685, 0.9171919757061141, 0.4373995923163460 ]
|
||||||
|
- [ 0.0009625351257081, 0.8317674754963278, 0.9354088923528614 ]
|
||||||
|
- [ 0.8338388000111076, 0.7500616410188495, 0.1869506467429709 ]
|
||||||
|
- [ 0.8306676493384901, 0.7480725752499672, 0.6860625197385234 ]
|
||||||
|
- [ 0.6666666659999976, 0.1675291153356092, 0.4379848675305987 ]
|
||||||
|
- [ 0.8332886024385080, 0.0824669311545484, 0.9373067134583003 ]
|
||||||
|
- [ 0.6666666670000012, 0.0001944358287058, 0.1870538575713719 ]
|
||||||
|
- [ 0.6666666670000012, 0.9997639879549629, 0.6867185860979695 ]
|
||||||
|
- [ 0.4995487770863726, 0.4178115825074205, 0.4389674348305436 ]
|
||||||
|
- [ 0.6666666570000004, 0.3324461382685149, 0.9378848515350188 ]
|
||||||
|
- [ 0.4999960318296968, 0.2502176615540846, 0.1873187173259448 ]
|
||||||
|
- [ 0.4990560777870729, 0.2495543040285077, 0.6873480333936619 ]
|
||||||
|
- [ 0.3320145129953548, 0.6685626427893232, 0.4398333944722485 ]
|
||||||
|
- [ 0.4999525824394457, 0.5824145944486363, 0.9381784129487265 ]
|
||||||
|
- [ 0.3335397529071246, 0.5002787858188761, 0.1889409420456360 ]
|
||||||
|
- [ 0.3317902689390430, 0.5024439923185628, 0.6881853863336864 ]
|
||||||
|
- [ 0.1666666659999976, 0.9216121818138033, 0.4343691564472280 ]
|
||||||
|
- [ 0.3323707878742898, 0.8317674754963278, 0.9354088923528614 ]
|
||||||
|
- [ 0.1666666670000012, 0.7508040359125291, 0.1873373990293362 ]
|
||||||
|
QpointDataInputFile: band.hdf5
|
||||||
|
QpointDataOutputFile:
|
||||||
|
- Filename: unfold-output.zpp
|
||||||
BIN
example/step4/unfold-output.zpp
LFS
Normal file
BIN
example/step4/unfold-output.zpp
LFS
Normal file
Binary file not shown.
BIN
example/step5/band.hdf5
LFS
Normal file
BIN
example/step5/band.hdf5
LFS
Normal file
Binary file not shown.
13
example/step5/config.yaml
Normal file
13
example/step5/config.yaml
Normal file
@@ -0,0 +1,13 @@
|
|||||||
|
UnfoldedDataFile: unfold-output.zpp
|
||||||
|
Qpoints:
|
||||||
|
-
|
||||||
|
- [0.0, 0.0, 0.0]
|
||||||
|
- [0.5, 0.0, 0.0]
|
||||||
|
Resolution:
|
||||||
|
X: 64
|
||||||
|
Y: 256
|
||||||
|
FrequencyRange:
|
||||||
|
Min: 0
|
||||||
|
Max: 40
|
||||||
|
OutputPictureFile: unfold-output.png
|
||||||
|
OutputDataFile: plot-output.hdf5
|
||||||
BIN
example/step5/unfold-output.hdf5
LFS
Normal file
BIN
example/step5/unfold-output.hdf5
LFS
Normal file
Binary file not shown.
BIN
example/step5/unfold-output.png
LFS
Normal file
BIN
example/step5/unfold-output.png
LFS
Normal file
Binary file not shown.
BIN
example/step5/unfold-output.zpp
LFS
Normal file
BIN
example/step5/unfold-output.zpp
LFS
Normal file
Binary file not shown.
Reference in New Issue
Block a user