Update interpolateBands.py

baumeier · Feb 19, 2022 · b0152dd · b0152dd
1 parent e942e26
commit b0152dd
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/GW/Scripts/interpolateBands.py b/GW/Scripts/interpolateBands.py
@@ -57,6 +57,7 @@ def writeBasicStuff(file):
 cooOut= "rlu" # Points coordinates (out) cc/rlu/iku/alat
 CIRCUIT_E_DB_path= "none" # SAVE obtained from the QE `bands` run (alternative to %BANDS_kpts)
 BANDS_path= "" # High-Symmetry points labels (G,M,K,L...) also using composed positions (0.5xY+0.5xL).
+GfnQPdb= "E < ./run_all_kpoints/ndb.QP" # read the precalculated QP corrections
 BANDS_steps=30
 % BANDS_bands
 """)
@@ -85,4 +86,4 @@ def writeBasicStuff(file):
  file.write("%\n")
  count += 1
  print(f"Doing iteration {count} of {maxCount}")
- os.system(f"ypp -F ypp_bands.in -C bands.out")
+ os.system(f"ypp -F ypp_bands.in -C bands.out")