From d58bf16961c3d42312e26e4c7c1ba984fa0a6347 Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Fri, 8 May 2020 16:49:04 -0500 Subject: [PATCH] twist units in nexus script --- src/utils_complex/generate_pyscf_twists.py | 1 + 1 file changed, 1 insertion(+) diff --git a/src/utils_complex/generate_pyscf_twists.py b/src/utils_complex/generate_pyscf_twists.py index f6f9be95..9b659398 100644 --- a/src/utils_complex/generate_pyscf_twists.py +++ b/src/utils_complex/generate_pyscf_twists.py @@ -174,6 +174,7 @@ for cell_type in cell_types: print (cell_type) print ('===============================') s = diamond.structure.copy() + s.change_units('B') #required for supertwists to be in 1/au instead of 1/Å kmap = s.kmap() print ('supercell kpoints/twists')