diff --git a/nexus/lib/pwscf_input.py b/nexus/lib/pwscf_input.py index 0d517e4ef1..78d67ad71e 100644 --- a/nexus/lib/pwscf_input.py +++ b/nexus/lib/pwscf_input.py @@ -1458,7 +1458,7 @@ def write_text(self): for in1 in index1: for in2 in index2: if in2 in nn[in1]: - combs.append([in1, in2]) + combs.append([in1+1, in2+1]) #end if #end for #end for