From ee4dc429c409804bd065efc6d803061a52ee4f96 Mon Sep 17 00:00:00 2001 From: giannozz Date: Wed, 21 Mar 2012 21:56:51 +0000 Subject: [PATCH] Clarification on cell_dofree git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8810 c92efa57-630b-4861-b058-cf58834340f0 --- Modules/cell_base.f90 | 3 +++ PW/Doc/INPUT_PW.def | 5 +++-- 2 files changed, 6 insertions(+), 2 deletions(-) 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 } } }