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mxr, the maximum number of lattice vectors contained in a sphere used for 

Grimme's correction is always at least one (the origin).



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9272 c92efa57-630b-4861-b058-cf58834340f0
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degironc 2012-08-07 16:44:57 +00:00
parent 99c5602ef4
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Modules/mm_dispersion.f90
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@ -257,7 +257,7 @@ MODULE london_module
!
! ... define a gross maximum bound of the mxr size
!
mxr = INT ( ( 2 * ( lon_rcut + alat ) ) ** 3 / omega )
mxr = 1 + INT ( ( 2 * ( lon_rcut + alat ) ) ** 3 / omega )
!
END IF
!