Clarification on cell_dofree

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8810 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2012-03-21 21:56:51 +00:00
parent 699b20fd5e
commit ee4dc429c4
2 changed files with 6 additions and 2 deletions

View File

@ -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

View File

@ -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
}
}
}