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陈浩南
2024-11-21 16:00:37 +08:00
parent d1432c7591
commit 28e4d29f2c
29 changed files with 985 additions and 2677 deletions
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12
test/14.2.2.4.unfold.yaml
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@@ -1,12 +0,0 @@
PrimativeCell:
- [ 1.548010265167714, -2.681232429908652, 0.000000000000000 ] # a
- [ 1.548010265167714, 2.681232429908652, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 5.061224103556595 ] # c
SuperCellMultiplier: [ 3, 1, 1 ]
PrimativeCellBasisNumber: [ 8, 8, 8 ]
AtomPositionInputFile: { FileName: "/home/chn/Documents/lammps-SiC/14/14.2/14.2.2/14.2.2.4/band.yaml", Format: "yaml" }
QpointDataInputFile: { FileName: "/home/chn/Documents/lammps-SiC/14/14.2/14.2.2/14.2.2.4/band.yaml", Format: "yaml" }
QpointDataOutputFile:
- { FileName: "test/14.2.2.4.result.yaml", Format: "yaml" }
- { FileName: "test/14.2.2.4.result.human-readable.yaml", Format: "yaml-human-readable" }
- { FileName: "test/14.2.2.4.result.zpp", Format: "zpp" }

14
test/14.2.2.5.plot.yaml
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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/14.2.2.5.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/14.2.2.5.png

12
test/14.2.2.5.unfold.yaml
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@@ -1,12 +0,0 @@
PrimativeCell:
- [ 1.548010265167714, -2.681232429908652, 0.000000000000000 ] # a
- [ 1.548010265167714, 2.681232429908652, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 5.061224103556595 ] # c
SuperCellMultiplier: [ 3, 1, 1 ]
PrimativeCellBasisNumber: [ 8, 8, 8 ]
AtomPositionInputFile: { FileName: "/home/chn/Documents/lammps-SiC/14/14.2/14.2.2/14.2.2.5/band.yaml", Format: "yaml" }
QpointDataInputFile: { FileName: "/home/chn/Documents/lammps-SiC/14/14.2/14.2.2/14.2.2.5/band.yaml", Format: "yaml" }
QpointDataOutputFile:
- { FileName: "test/14.2.2.5.result.yaml", Format: "yaml" }
- { FileName: "test/14.2.2.5.result.human-readable.yaml", Format: "yaml-human-readable" }
- { FileName: "test/14.2.2.5.result.zpp", Format: "zpp" }

14
test/14.2.4.4.plot.yaml
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@@ -1,14 +0,0 @@
PrimativeCell:
- [ 1.548010265167714, -2.681232429908652, 0.000000000000000 ] # a
- [ 1.548010265167714, 2.681232429908652, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 5.061224103556595 ] # c
SourceFilename: ./test/14.2.4.4.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/14.2.4.4.png

14
test/14.2.4.4.unfold.yaml
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@@ -1,14 +0,0 @@
PrimativeCell:
- [ 1.548010265167714, -2.681232429908652, 0.000000000000000 ] # a
- [ 1.548010265167714, 2.681232429908652, 0.000000000000000 ] # b
- [ 0.000000000000000, 0.000000000000000, 5.061224103556595 ] # c
SuperCellMultiplier: [ 2, 2, 1 ]
PrimativeCellBasisNumber: [ 8, 8, 8 ]
AtomPositionInputFile:
FileName: "/home/chn/Documents/lammps-SiC/14/14.2/14.2.4/14.2.4.4/phonopy.yaml"
Format: "yaml"
QpointDataInputFile: { FileName: "/home/chn/Documents/lammps-SiC/14/14.2/14.2.4/14.2.4.4/band.hdf5", Format: "hdf5" }
QpointDataOutputFile:
- { FileName: "test/14.2.4.4.result.yaml", Format: "yaml" }
- { FileName: "test/14.2.4.4.result.human-readable.yaml", Format: "yaml-human-readable" }
- { FileName: "test/14.2.4.4.result.zpp", Format: "zpp" }

14
test/14.2.5.5.plot.yaml
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@@ -1,14 +0,0 @@
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
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@@ -1,18 +0,0 @@
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" }

15
test/14.2.6.4.plot.yaml
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@@ -1,15 +0,0 @@
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, 1024 ]
Range: [ -5, 35 ]
Filename: ./test/14.2.6.4.png
YTicks: [ 0, 5, 10, 15, 20, 25, 30 ]

18
test/14.2.6.4.unfold.yaml
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@@ -1,18 +0,0 @@
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" }

18
test/fold/config.yaml Normal file
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@@ -0,0 +1,18 @@
SuperCellMultiplier: [3, 4, 1]
SuperCellDeformation:
- [ 1, 0, 0 ]
- [ 0.6666, 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: fold-output.yaml