mirror of https://gitlab.com/QEF/q-e.git
Clarification on cell_dofree
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8810 c92efa57-630b-4861-b058-cf58834340f0
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@ -635,6 +635,9 @@ END FUNCTION saw
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iforceh = 0
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iforceh(1,1) = 1
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iforceh(2,2) = 1
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! ... if you want the entire xy plane to be free, uncomment:
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! iforceh(1,2) = 1
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! iforceh(2,1) = 1
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CASE ('xz')
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iforceh = 0
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iforceh(1,1) = 1
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@ -1770,8 +1770,9 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
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xyz = only v1_x, v2_x, v_3z are moved
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shape = all axis and angles, keeping the volume fixed
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Beware: if axis are not orthogonal, some of the above options
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will break symmetry
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BEWARE: if axis are not orthogonal, some of these options do not
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work (symmetry is broken). If you are not happy with them,
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edit subroutine init_dofree in file Module/cell_base.f90
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}
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}
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}
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