Some fixes to opt_disl code

src/opt_disl.f90

@@ -150,7 +150,7 @@ module opt_disl
                                             log(r(ix)**2.0_dp + r(iy)**2.0_dp) &
                                             + (r(ix)**2.0_dp - r(iy)**2.0_dp)/(4.0_dp*(1.0_dp-poisson)&
                                             *(r(ix)**2.0_dp+r(iy)**2.0_dp)))
-                disp(3) = bs/(2.0_dp*pi) * actan
+                disp(iz) = bs/(2.0_dp*pi) * actan
                 
                 r_atom(:,i) = r_atom(:,i) + disp
             end do
@@ -175,7 +175,7 @@ module opt_disl
                                                     log(r(ix)**2.0_dp + r(iy)**2.0_dp) &
                                                     + (r(ix)**2.0_dp - r(iy)**2.0_dp)/(4.0_dp*(1.0_dp-poisson)&
                                                     *(r(ix)**2.0_dp+r(iy)**2.0_dp)))
-                        disp(3) = bs/(2.0_dp*pi) * actan
+                        disp(iz) = bs/(2.0_dp*pi) * actan
 
 
                         r_node(:,ibasis,inod,i) = r_node(:,ibasis,inod,i) + disp
@@ -184,8 +184,6 @@ module opt_disl
             end do
         end if
 
-        !Now make sure all atoms are wrapped back into the simulation cell
-        call wrap_atoms
 
     end subroutine disl
 
@@ -269,6 +267,7 @@ module opt_disl
         call matrix_inverse(ss_ori, 3, ss_inv)
 
         !Apply the rotation
+        print *, ss_inv
         disp_transform = matmul(sub_box_ori(:,:,i), ss_inv)
         call matrix_inverse(disp_transform,3,inv_transform)
 
@@ -329,8 +328,6 @@ module opt_disl
             end do
         end if
 
-        !Now make sure all atoms are wrapped back into the simulation cell
-        call wrap_atoms
 
     end subroutine dislgen
 
@@ -544,8 +541,6 @@ module opt_disl
         end do
         return
 
-        !Now make sure all atoms are wrapped back into the simulation cell
-        call wrap_atoms
     end subroutine
 
     !********************************************************