Dear QE users:
I want to do the 'vc-relax' calculation of bilayer structure of graphene
and BN. And only the lattice constant a, b are allowed to change in the
relaxation. So I set cell_dofree = 'xy' , but when the calculation finished,
the distance of of the vacuum between different by layers also changed. The
vacuum is set 10 A, it changed to 5.76 A in the end. What can be the reasons
? Any suggestions will be greatly appreciated.
cell_dofree CHARACTER
Default: 'all'
Select which of the cell parameters should be moved:
all = all axis and angles are moved
x = only the x axis is moved
y = only the y axis is moved
z = only the z axis is moved
xy = only the x and y axis are moved, angles are unchanged
xz = only the x and z axis are moved, angles are unchanged
yz = only the y and z axis are moved, angles are unchanged
xyz = x, y and z axis are moved, angles are unchanged
shape = all axis and angles, keeping the volume fixed
Research Laboratory for Computational Materials Sciences, Institute of Solid
State Physics,
Chinese Academy of Sciences
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