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增加更多测试数据

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统一 QPoint 为 Qpoint
fold 不再需要输入 PrimativeCell
This commit is contained in:
陈浩南
2023-10-07 15:03:56 +08:00
parent e60054579e
commit f74258e8fc
11 changed files with 166 additions and 95 deletions
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14
test/14.2.5.5.plot.yaml Normal file
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PrimativeCell:
- [ 1.548010265167714, -2.681232429908652, 0.000000000000000 ] # a
- [ 1.548010265167714, 2.681232429908652, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 5.061224103556595 ] # c
SourceFilename: ./test/14.2.5.5.result.zpp
Figures:
- Qpoints:
- - [ 0, 0, 0 ]
- [ 0.5, 0, 0 ]
- [ 0.3333333, 0.3333333, 0 ]
- [ 0, 0, 0 ]
Resolution: [ 1024, 400 ]
Range: [ -5, 35 ]
Filename: ./test/14.2.5.5.png

18
test/14.2.5.5.unfold.yaml Normal file
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PrimativeCell:
- [ 1.548010265167714, -2.681232429908652, 0.000000000000000 ] # a
- [ 1.548010265167714, 2.681232429908652, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 5.061224103556595 ] # c
SuperCellMultiplier: [ 1, 2, 1 ]
SuperCellDeformation:
- [ 1, 0, 0]
- [ 1, 1, 0]
- [ 0, 0, 1]
PrimativeCellBasisNumber: [ 8, 8, 8 ]
AtomPositionInputFile:
FileName: "/home/chn/Documents/lammps-SiC/14/14.2/14.2.5/14.2.5.5/phonopy.yaml"
Format: "yaml"
QPointDataInputFile: { FileName: "/home/chn/Documents/lammps-SiC/14/14.2/14.2.5/14.2.5.5/band.hdf5", Format: "hdf5" }
QPointDataOutputFile:
- { FileName: "test/14.2.5.5.result.yaml", Format: "yaml" }
- { FileName: "test/14.2.5.5.result.human-readable.yaml", Format: "yaml-human-readable" }
- { FileName: "test/14.2.5.5.result.zpp", Format: "zpp" }

14
test/14.2.6.4.plot.yaml Normal file
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PrimativeCell:
- [ 1.548010265167714, -2.681232429908652, 0.000000000000000 ] # a
- [ 1.548010265167714, 2.681232429908652, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 5.061224103556595 ] # c
SourceFilename: ./test/14.2.6.4.result.zpp
Figures:
- Qpoints:
- - [ 0, 0, 0 ]
- [ 0.5, 0, 0 ]
- [ 0.3333333, 0.3333333, 0 ]
- [ 0, 0, 0 ]
Resolution: [ 1024, 400 ]
Range: [ -5, 35 ]
Filename: ./test/14.2.6.4.png

18
test/14.2.6.4.unfold.yaml Normal file
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@@ -0,0 +1,18 @@
PrimativeCell:
- [ 1.548010265167714, -2.681232429908652, 0.000000000000000 ] # a
- [ 1.548010265167714, 2.681232429908652, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 5.061224103556595 ] # c
SuperCellMultiplier: [ 4, 8, 1 ]
SuperCellDeformation:
- [ 1, 0, 0]
- [ 1, 1, 0]
- [ 0, 0, 1]
PrimativeCellBasisNumber: [ 8, 8, 8 ]
AtomPositionInputFile:
FileName: "/home/chn/Documents/lammps-SiC/14/14.2/14.2.6/14.2.6.4/phonopy.yaml"
Format: "yaml"
QPointDataInputFile: { FileName: "/home/chn/Documents/lammps-SiC/14/14.2/14.2.6/14.2.6.4/band.hdf5", Format: "hdf5" }
QPointDataOutputFile:
- { FileName: "test/14.2.6.4.result.yaml", Format: "yaml" }
- { FileName: "test/14.2.6.4.result.human-readable.yaml", Format: "yaml-human-readable" }
- { FileName: "test/14.2.6.4.result.zpp", Format: "zpp" }