update

2024-12-15 22:14:24 +08:00
parent 81565244f1
commit 2b5bfab114
5 changed files with 124 additions and 0 deletions
--- a/2021.05.07_Quantum_Espresso/silicon/pp.bands.silicon.in
+++ b/2021.05.07_Quantum_Espresso/silicon/pp.bands.silicon.in
@@ -0,0 +1,13 @@
+&BANDS
+  prefix = 'silicon'
+  outdir = './tmp/'
+  filband = 'si_bands.dat'
+/
+
+K_POINTS {crystal_b}
+5
+  0.0000 0.5000 0.0000 20  !L
+  0.0000 0.0000 0.0000 30  !G
+  -0.500 0.0000 -0.500 10  !X
+  -0.375 0.2500 -0.375 30  !U
+  0.0000 0.0000 0.0000 20  !G