AtomTranslation 改为以超胞晶格矢为单位，而不是以埃为单位

2026-01-08 12:30:05 +08:00
parent cb7dd54e7f
commit 82ad565448
2 changed files with 9 additions and 9 deletions
--- a/test/unfold/config.yaml
+++ b/test/unfold/config.yaml
@@ -3,7 +3,7 @@ SuperCellDeformation:
  - [ 1, 0, 0 ]
  - [ 0.5, 1, 0 ]
  - [ 0, 0, 1 ]
-AtomTranslation: [ 0, 0, 5.0548836 ]
+AtomTranslation: [ 0, 0, 0.5 ]
 PrimativeCellBasisNumber: [ 8, 8, 8 ]
 PrimativePhonopy: primitive-phonopy.yaml
 PrimativeQpoint: primitive-band.hdf5