From b0152dd4b76c260efd305cc5b0d3b208141ceb83 Mon Sep 17 00:00:00 2001 From: Bjoern Baumeier Date: Sat, 19 Feb 2022 09:22:43 +0100 Subject: [PATCH] Update interpolateBands.py --- GW/Scripts/interpolateBands.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/GW/Scripts/interpolateBands.py b/GW/Scripts/interpolateBands.py index 04632df..4e14458 100755 --- 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") \ No newline at end of file + os.system(f"ypp -F ypp_bands.in -C bands.out")