diff --git a/Modules/cell_base.f90 b/Modules/cell_base.f90 index aa4bdf200..7d0c0e5bf 100644 --- a/Modules/cell_base.f90 +++ b/Modules/cell_base.f90 @@ -635,6 +635,9 @@ END FUNCTION saw iforceh = 0 iforceh(1,1) = 1 iforceh(2,2) = 1 + ! ... if you want the entire xy plane to be free, uncomment: + ! iforceh(1,2) = 1 + ! iforceh(2,1) = 1 CASE ('xz') iforceh = 0 iforceh(1,1) = 1 diff --git a/PW/Doc/INPUT_PW.def b/PW/Doc/INPUT_PW.def index 3e39453fd..8576044c6 100644 --- a/PW/Doc/INPUT_PW.def +++ b/PW/Doc/INPUT_PW.def @@ -1770,8 +1770,9 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x xyz = only v1_x, v2_x, v_3z are moved shape = all axis and angles, keeping the volume fixed - Beware: if axis are not orthogonal, some of the above options - will break symmetry + BEWARE: if axis are not orthogonal, some of these options do not + work (symmetry is broken). If you are not happy with them, + edit subroutine init_dofree in file Module/cell_base.f90 } } }