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不再平移 Q 点

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陈浩南
2023-10-07 15:52:49 +08:00
parent f74258e8fc
commit e078cea43c
7 changed files with 45 additions and 76 deletions
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4
test/14.2.2.4.unfold.yaml
View File

@@ -5,8 +5,8 @@ PrimativeCell:
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:
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" }

4
test/14.2.2.5.unfold.yaml
View File

@@ -5,8 +5,8 @@ PrimativeCell:
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:
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" }

4
test/14.2.4.4.unfold.yaml
View File

@@ -7,8 +7,8 @@ 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:
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" }

4
test/14.2.5.5.unfold.yaml
View File

@@ -11,8 +11,8 @@ 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:
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" }

4
test/14.2.6.4.unfold.yaml
View File

@@ -11,8 +11,8 @@ 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:
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" }