Fix stress calculation

src/io.f90

@@ -678,7 +678,7 @@ module io
 !                stop 3
 !            end if
             select case(trim(adjustl(mode)))
-            case('--calc', '--convert','--metric')
+            case('--calc', '--convert','--metric', '--da')
                 infilenum = infilenum+1
                 infiles(infilenum) = temp_infile
             case default

src/mode_calc.f90

@@ -67,23 +67,19 @@ module mode_calc
         calculated = 0
         do i = 1, atom_num
             do j = 1, 6
-                calculated(j) = calculated(j) + virial_atom(j, i)
+                calculated(j) = calculated(j) - virial_atom(j, i)
             end do
         end do
 
         !Sum the nodal virials
         do i = 1, ele_num
-            avg_virial(:) = 0
             do inod = 1, ng_node(lat_ele(i))
                 do ibasis = 1, basisnum(lat_ele(i))
                     do j = 1,6
-                        avg_virial(j) = avg_virial(j) + virial_node(j,ibasis,inod,i)/(basisnum(lat_ele(i))*ng_node(lat_ele(i)))
+                        calculated(j) = calculated(j) - virial_node(j,ibasis,inod,i)*(size_ele(i)**3)/ng_node(lat_ele(i))
                     end do
-                end do
+               end do
             end do
-
-            !Now add the total virial from the element 
-            calculated = calculated + avg_virial*(esize**3.0_dp)
         end do
 
         !Now calculate the total box virial and convert to GPa