Merge pull request #25 from aselimov/bg--fix-to-box-mode-create

change box definition

src/mode_create.f90

@@ -27,6 +27,7 @@ module mode_create
         integer, intent(out) :: arg_pos
 
         integer :: i, ibasis, inod
+        ! real(kind = dp) :: lattice_vec(3), lattice_space(
         real(kind=dp), allocatable :: r_node_temp(:,:,:)
 
         print *, '-----------------------Mode Create---------------------------'
@@ -68,8 +69,10 @@ module mode_create
             !Find the new maxlen
             maxbd = maxval(matmul(orient,matmul(fcc_mat,box_lat_vert)),2)
             do i = 1, 3
-                box_bd(2*i) = maxval(box_vert(i,:)) - 0.25_dp*lattice_space(i)
-                box_bd(2*i-1) = origin(i)-0.25_dp*lattice_space(i)
+                ! box_bd(2*i) = maxval(box_vert(i,:)) - 0.25_dp*lattice_space(i)
+                ! box_bd(2*i-1) = origin(i)-0.25_dp*lattice_space(i)
+                box_bd(2*i) = maxval(box_vert(i,:))
+                box_bd(2*i-1) = origin(i)
             end do
 
 
@@ -124,8 +127,6 @@ module mode_create
                          "element type"
                 stop 3
             end select
-            !Now that it is built multiply by the lattice parameter
-            box_bd = box_bd*lattice_parameter
 
             print *, "Using mode create, ", lat_ele_num, " elements are created and ", lat_atom_num*basisnum(1), &
                      " atoms are created."
@@ -153,6 +154,13 @@ module mode_create
             end if
         end if
 
+        !Now redefine box to ensure periodicity
+        call def_new_box
+
+        do i = 1, 3
+
+        end do  
+
         !The last thing we do is setup the sub_box_boundaries
         call alloc_sub_box(1)
         sub_box_num = 1