diff --git a/docs/docs/user_guide/wannier90/parameters.md b/docs/docs/user_guide/wannier90/parameters.md index f217d7e88..6c4682bdc 100644 --- a/docs/docs/user_guide/wannier90/parameters.md +++ b/docs/docs/user_guide/wannier90/parameters.md @@ -77,6 +77,8 @@ and the the `wannier90` Tutorial. | skip_B1_tests | L | Check the condition B1 of Ref [@marzari-prb97].  | | nnkpts | I | Explicit list of nearest-neighbour k-points. | | kmesh_tol | R | The tolerance to control if two kpoint belong to the same shell | +| higher_order_n | I | The order of higher-order finite difference to get b-vectors and weights | +| higher_order_nearest_shells | L | Use the b-vectors on the nearest shells | `seedname.win` file keywords defining the system. Argument types are @@ -496,6 +498,19 @@ less than `kmesh_tol`. Units are Ang. The default value is 0.000001 Ang. +### `integer :: higher_order_n` + +Specifies the order of finite-difference(FD) formula. The default is 1. +Assuming the first-order FD uses #1, #3 shells for neighbors, +then the n-th-order FD also includes 2, 3, ..., n times #1, #3 shells. +A very high value of n may require larger `search_shells`. + +### `logical :: higher_order_nearest_shells` + +Instead of 2, 3, ..., n times the first-order shells, search the +nearest shells from the origin to satisfy the higher-order version of +the condition mentioned above. Not extensively tested. + ## Projection The projections block defines a set of localised functions used to diff --git a/src/kmesh.F90 b/src/kmesh.F90 index 6251e49d1..312d8ca9c 100644 --- a/src/kmesh.F90 +++ b/src/kmesh.F90 @@ -29,7 +29,7 @@ module w90_kmesh use w90_constants, only: dp use w90_types, only: max_shells, num_nnmax ! used for dimensioning use w90_error, only: w90_error_type, set_error_alloc, set_error_dealloc, set_error_fatal, & - set_error_input, set_error_fatal, set_error_file + set_error_input, set_error_file use w90_comms, only: w90_comm_type implicit none @@ -50,6 +50,7 @@ module w90_kmesh public :: kmesh_dealloc public :: kmesh_get + public :: kmesh_sort public :: kmesh_write integer, parameter :: nsupcell = 5 @@ -66,8 +67,10 @@ subroutine kmesh_get(kmesh_input, kmesh_info, print_output, kpt_latt, real_latti ! !================================================ + use w90_constants, only: eps6 + use w90_utility, only: utility_compar, utility_recip_lattice, utility_frac_to_cart, & + utility_cart_to_frac, utility_inverse_mat use w90_io, only: io_stopwatch_start, io_stopwatch_stop - use w90_utility, only: utility_compar, utility_recip_lattice, utility_frac_to_cart use w90_types, only: kmesh_info_type, kmesh_input_type, print_output_type, timer_list_type implicit none @@ -89,26 +92,56 @@ subroutine kmesh_get(kmesh_input, kmesh_info, print_output, kpt_latt, real_latti ! local variables real(kind=dp), allocatable :: bvec_tmp(:, :) real(kind=dp), allocatable :: kpt_cart(:, :) - real(kind=dp) :: bk_local(3, num_nnmax, num_kpts) !, kpbvec(3) - real(kind=dp) :: bweight(max_shells) + real(kind=dp), allocatable :: bk_local(:, :, :) real(kind=dp), parameter :: eta = 99999999.0_dp ! eta = very large real(kind=dp) :: dist, dnn0, dnn1, bb1, bbn, ddelta - real(kind=dp) :: dnn(kmesh_input%search_shells) + real(kind=dp) :: dnn(max(kmesh_input%search_shells, 6*kmesh_input%higher_order_n)) real(kind=dp) :: recip_lattice(3, 3), volume real(kind=dp) :: vkpp(3), vkpp2(3) - real(kind=dp) :: wb_local(num_nnmax) + !real(kind=dp) :: wb_local(num_nnmax) + + ! higher-order finite-difference + real(kind=dp) :: bweight(kmesh_input%max_shells_h) + real(kind=dp) :: wb_local(kmesh_input%num_nnmax_h) + real(kind=dp) :: bk_latt(3) + real(kind=dp) :: bkl_norm, bka_norm, bkl_normalized(3), bka_normalized(3), inv_lattice(3, 3) + real(kind=dp), allocatable :: bk_first(:, :, :) + integer :: num_x((1 + kmesh_input%higher_order_n)*(1 + 2*kmesh_input%higher_order_n)) + integer :: num_y((1 + kmesh_input%higher_order_n)*(1 + 2*kmesh_input%higher_order_n)) + integer :: num_z((1 + kmesh_input%higher_order_n)*(1 + 2*kmesh_input%higher_order_n)) + integer :: num_first_shells, ndnn2, nnx2, multi_cumulative, lmn_temp(3) + logical :: lpar integer, allocatable :: nnlist_tmp(:, :), nncell_tmp(:, :, :) ![ysl] integer :: ifound, counter, na, nap, loop_s, loop_b, shell !, nbvec, bnum - integer :: ifpos, ifneg, ierr, multi(kmesh_input%search_shells) - integer :: lmn(3, (2*nsupcell + 1)**3) ! Order in which to search the cells (ordered in dist from origin) + integer :: ifpos, ifneg, ierr, multi(max(kmesh_input%search_shells, 6*kmesh_input%higher_order_n)) + integer, allocatable :: lmn(:, :) ! Order in which to search the cells (ordered in dist from origin) integer :: nlist, nkp, nkp2, l, m, n, ndnn, ndnnx, ndnntot - integer :: nnshell(num_kpts, kmesh_input%search_shells) + integer, allocatable :: nnshell(:, :) integer :: nnsh, nn, nnx, loop, i, j if (print_output%timing_level > 0) call io_stopwatch_start('kmesh: get', timer) + allocate (bk_local(3, kmesh_input%num_nnmax_h, num_kpts), stat=ierr) + if (ierr /= 0) then + call set_error_alloc(error, 'Error in allocating bk_local in kmesh_get', comm) + return + endif + + allocate (lmn(3, (2*kmesh_input%search_supcell_size + 1)**3), stat=ierr) + if (ierr /= 0) then + call set_error_alloc(error, 'Error in allocating lmn in kmesh_get', comm) + return + endif + + allocate (nnshell(num_kpts, max(kmesh_input%search_shells, 6*kmesh_input%higher_order_n)), stat=ierr) + if (ierr /= 0) then + call set_error_alloc(error, 'Error in allocating nnshell in kmesh_get', comm) + return + endif + call utility_recip_lattice(real_lattice, recip_lattice, volume, error, comm) + call utility_inverse_mat(recip_lattice, inv_lattice) if (print_output%iprint > 0) write (stdout, '(/1x,a)') & '*---------------------------------- K-MESH ----------------------------------*' @@ -132,7 +165,7 @@ subroutine kmesh_get(kmesh_input, kmesh_info, print_output, kpt_latt, real_latti ndnntot = 0 do nlist = 1, kmesh_input%search_shells do nkp = 1, num_kpts - do loop = 1, (2*nsupcell + 1)**3 + do loop = 1, (2*kmesh_input%search_supcell_size + 1)**3 l = lmn(1, loop); m = lmn(2, loop); n = lmn(3, loop) ! vkpp = kpt_cart(:, nkp) + matmul(lmn(:, loop), recip_lattice) @@ -230,17 +263,25 @@ subroutine kmesh_get(kmesh_input, kmesh_info, print_output, kpt_latt, real_latti end if if (print_output%iprint > 0) then - write (stdout, '(1x,a)', advance='no') '| The following shells are used: ' + if (kmesh_input%higher_order_nearest_shells) then + write (stdout, '(1x,a)', advance='no') '| The following shells are used: ' + else + write (stdout, '(1x,a)', advance='no') '| The following shells and their multiples are used: ' + endif do ndnn = 1, kmesh_input%num_shells if (ndnn .eq. kmesh_input%num_shells) then write (stdout, '(i3,1x)', advance='no') kmesh_input%shell_list(ndnn) + num_first_shells = kmesh_input%num_shells else write (stdout, '(i3,",")', advance='no') kmesh_input%shell_list(ndnn) endif enddo - do l = 1, 11 - kmesh_input%num_shells + do l = 1, 6 - kmesh_input%num_shells write (stdout, '(4x)', advance='no') enddo + if (kmesh_input%higher_order_nearest_shells) then + write (stdout, '(20x)', advance='no') + endif write (stdout, '("|")') endif !end if @@ -250,9 +291,9 @@ subroutine kmesh_get(kmesh_input, kmesh_info, print_output, kpt_latt, real_latti kmesh_info%nntot = kmesh_info%nntot + multi(kmesh_input%shell_list(loop_s)) end do - if (kmesh_info%nntot > num_nnmax) then + if (kmesh_info%nntot > kmesh_input%num_nnmax_h) then if (print_output%iprint > 0) then - write (stdout, '(a,i2,a)') ' **WARNING: kmesh has found >', num_nnmax, ' nearest neighbours**' + write (stdout, '(a,i2,a)') ' **WARNING: kmesh has found >', kmesh_input%num_nnmax_h, ' nearest neighbours**' write (stdout, '(a)') ' ' write (stdout, '(a)') ' This is probably caused by an error in your unit cell specification' write (stdout, '(a)') ' ' @@ -303,6 +344,15 @@ subroutine kmesh_get(kmesh_input, kmesh_info, print_output, kpt_latt, real_latti return end if + ! higher-order algorithm: include 2b, 3b, ..., Nb shells, and modify bweights + if (kmesh_input%higher_order_nearest_shells) then + write (stdout, '(a)') ' | WARNING: higher_order_nearest_shells is an experimental feature, and has |', & + ' | not been extensively tested. |' + else + ! update nntot + kmesh_info%nntot = kmesh_info%nntot*kmesh_input%higher_order_n + endif + allocate (kmesh_info%nnlist(num_kpts, kmesh_info%nntot), stat=ierr) if (ierr /= 0) then call set_error_alloc(error, 'Error in allocating nnlist in kmesh_get', comm) @@ -364,7 +414,7 @@ subroutine kmesh_get(kmesh_input, kmesh_info, print_output, kpt_latt, real_latti nnx = 0 ok: do ndnnx = 1, kmesh_input%num_shells ndnn = kmesh_input%shell_list(ndnnx) - do loop = 1, (2*nsupcell + 1)**3 + do loop = 1, (2*kmesh_input%search_supcell_size + 1)**3 l = lmn(1, loop); m = lmn(2, loop); n = lmn(3, loop) vkpp2 = matmul(lmn(:, loop), recip_lattice) do nkp2 = 1, num_kpts @@ -386,7 +436,81 @@ subroutine kmesh_get(kmesh_input, kmesh_info, print_output, kpt_latt, real_latti enddo ! check to see if too few neighbours here end do ok + end do + ! higher-order algorithm: include 2b, 3b, ..., Nb shells, and modify bweights + if (.not. kmesh_input%higher_order_nearest_shells) then + ! update num_shells, shell_list, dnn(distance to shells), multi, etc. + call kmesh_shell_reconstruct(kmesh_input, num_kpts, multi, dnn, nnshell, bweight) + + ! update bk_local + ! update nnlist(neighboring kpts), and nncell(G_lmn vectors of neighbors) + do nkp = 1, num_kpts + do nn = 2, kmesh_input%higher_order_n + multi_cumulative = 0 + do ndnn = 1, kmesh_input%num_shells/kmesh_input%higher_order_n !first-order shells + ! ndnn: index of shells (first order) + ! ndnn2: index of shells (nn-th-order) + ndnn2 = (nn - 1)*kmesh_input%num_shells/kmesh_input%higher_order_n + ndnn + do nnx = 1 + multi_cumulative, multi(ndnn) + multi_cumulative + counter = 0 + ! nnx: index of bvectors (first order) + ! nnx2: index of bvectors (nn-th-order) + nnx2 = (nn - 1)*kmesh_info%nntot/kmesh_input%higher_order_n + nnx + bk_local(:, nnx2, nkp) = nn*bk_local(:, nnx, nkp) + ! find nnlist and nncell + !do loop = 1, (2*kmesh_input%search_supcell_size + 1)**3 + ! l = lmn(1, loop); m = lmn(2, loop); n = lmn(3, loop) + ! vkpp2 = matmul(lmn(:, loop), recip_lattice) !G_lmn vector + ! do nkp2 = 1, num_kpts + ! vkpp = vkpp2 + kpt_cart(:, nkp2) - kpt_cart(:, nkp) + ! ! if kp2 - kp1 == bk_local(:, nnx2, :) + ! call utility_compar(vkpp(1), bk_local(1, nnx2, nkp), ifpos, ifneg) + ! if (ifpos .eq. 1) then + ! counter = counter + 1 + ! kmesh_info%nnlist(nkp, nnx2) = nkp2 + ! kmesh_info%nncell(1, nkp, nnx2) = l + ! kmesh_info%nncell(2, nkp, nnx2) = m + ! kmesh_info%nncell(3, nkp, nnx2) = n + ! endif + ! enddo + !enddo + ! do not search supcell + ! find nnlist(nkp2) and nncell(lmn) + call utility_cart_to_frac(bk_local(:, nnx2, nkp), bk_latt, inv_lattice) + lmn_temp(1) = floor(kpt_latt(1, nkp) + bk_latt(1) + 1.e-6_dp) ! e.g. 3.999999999 is 4 + lmn_temp(2) = floor(kpt_latt(2, nkp) + bk_latt(2) + 1.e-6_dp) + lmn_temp(3) = floor(kpt_latt(3, nkp) + bk_latt(3) + 1.e-6_dp) + vkpp2 = matmul(lmn_temp, recip_lattice) !G_lmn vector + vkpp = kpt_cart(:, nkp) + bk_local(:, nnx2, nkp) - vkpp2 ! k_2 = k_1 + Nb - G_lmn + do nkp2 = 1, num_kpts + call utility_compar(kpt_cart(:, nkp2), vkpp, ifpos, ifneg) + if (ifpos .eq. 1) then + counter = counter + 1 + kmesh_info%nnlist(nkp, nnx2) = nkp2 + kmesh_info%nncell(1, nkp, nnx2) = lmn_temp(1) + kmesh_info%nncell(2, nkp, nnx2) = lmn_temp(2) + kmesh_info%nncell(3, nkp, nnx2) = lmn_temp(3) + endif + enddo + if (counter == 0) then + call set_error_fatal(error, 'Could not find Nb vectors', comm) + endif + if (counter >= 2) then + call set_error_fatal(error, 'Error in kmesh_get, try to modify tolerance in utility_compar', comm) + endif + enddo + multi_cumulative = multi_cumulative + multi(ndnn) + enddo + enddo + enddo + endif + nnx = 0 + do loop_s = 1, kmesh_input%num_shells + do loop_b = 1, multi(kmesh_input%shell_list(loop_s)) + nnx = nnx + 1 + wb_local(nnx) = bweight(loop_s) + end do end do !else @@ -396,7 +520,7 @@ subroutine kmesh_get(kmesh_input, kmesh_info, print_output, kpt_latt, real_latti !nnshell = 0 !do nkp = 1, num_kpts ! nnx = 0 - ! ok2: do loop = 1, (2*nsupcell + 1)**3 + ! ok2: do loop = 1, (2*kmesh_input%search_supcell_size + 1)**3 ! l = lmn(1, loop); m = lmn(2, loop); n = lmn(3, loop) ! vkpp2 = matmul(lmn(:, loop), recip_lattice) ! do nkp2 = 1, num_kpts @@ -427,10 +551,29 @@ subroutine kmesh_get(kmesh_input, kmesh_info, print_output, kpt_latt, real_latti !end if - do ndnnx = 1, kmesh_input%num_shells - ndnn = kmesh_input%shell_list(ndnnx) - if (print_output%iprint > 0) write (stdout, '(1x,a,24x,i3,13x,i3,33x,a)') '|', ndnn, nnshell(1, ndnn), '|' - end do + if (kmesh_input%higher_order_n .eq. 1 .or. kmesh_input%higher_order_nearest_shells) then + do ndnnx = 1, kmesh_input%num_shells + ndnn = kmesh_input%shell_list(ndnnx) + if (print_output%iprint > 0) then + write (stdout, '(1x,a,24x,i3,13x,i3,33x,a)') '|', ndnn, nnshell(1, ndnn), '|' + endif + end do + else + do ndnnx = 1, num_first_shells + ndnn = kmesh_input%shell_list(ndnnx) + if (print_output%iprint > 0) then + write (stdout, '(1x,a,24x,i3,13x,i3,33x,a)') '|', ndnn, nnshell(1, ndnn), '|' + endif + end do + do i = 2, kmesh_input%higher_order_n + do ndnnx = 1, num_first_shells + ndnn = kmesh_input%shell_list(ndnnx) + if (print_output%iprint > 0) then + write (stdout, '(1x,a,20x,i3,a,i2,13x,i3,33x,a)') '|', i, ' x', ndnn, nnshell(1, ndnn), '|' + endif + end do + end do + endif if (print_output%iprint > 0) write (stdout, '(1x,"+",76("-"),"+")') do nkp = 1, num_kpts @@ -456,31 +599,51 @@ subroutine kmesh_get(kmesh_input, kmesh_info, print_output, kpt_latt, real_latti ! now check that the completeness relation is satisfied for every kpoint ! We know it is true for kpt=1; but we check the rest to be safe. - ! Eq. B1 in Appendix B PRB 56 12847 (1997) + ! Eq. B1 in Appendix B PRB 56 12847 (1997) - if (.not. kmesh_input%skip_B1_tests) then + if ((.not. kmesh_input%skip_B1_tests) .and. kmesh_input%higher_order_nearest_shells) then do nkp = 1, num_kpts - do i = 1, 3 - do j = 1, 3 + do i = 1, kmesh_input%higher_order_n + if ((.not. kmesh_input%higher_order_nearest_shells) .and. i > 1) exit + do j = 1, (1 + i)*(1 + 2*i) ! multiset coefficient ((3, 2i)) = (1 + i)*(1 + 2*i), 3: x,y,z, 2i: num. of b + ! separate cartesian components + ! e.g. for i=1 + ! j=1: num_x=2, num_y=0, num_z=0 + ! j=2: num_x=1, num_y=1, num_z=0 + ! j=3: num_x=0, num_y=2, num_z=0 + ! j=4: num_x=1, num_y=0, num_z=1 + ! j=5: num_x=0, num_y=1, num_z=1 + ! j=6: num_x=0, num_y=0, num_z=2 + do l = 0, 2*i + if ((2*i + 1)*l - l*(l - 1)/2 <= j - 1 & + .and. (2*i + 1)*(l + 1) - (l + 1)*l/2 > j - 1) then + num_z(j) = l + exit + endif + enddo + num_y(j) = j - 1 - ((2*i + 1)*num_z(j) - num_z(j)*(num_z(j) - 1)/2) + num_x(j) = 2*i - num_y(j) - num_z(j) ddelta = 0.0_dp nnx = 0 do ndnnx = 1, kmesh_input%num_shells ndnn = kmesh_input%shell_list(ndnnx) do nnsh = 1, nnshell(1, ndnn) nnx = nnx + 1 - ddelta = ddelta + wb_local(nnx)*bk_local(i, nnx, nkp)*bk_local(j, nnx, nkp) + ddelta = ddelta + wb_local(nnx)*(bk_local(1, nnx, nkp)**num_x(j)) & + *(bk_local(2, nnx, nkp)**num_y(j))*(bk_local(3, nnx, nkp)**num_z(j)) enddo enddo - if ((i .eq. j) .and. (abs(ddelta - 1.0_dp) .gt. kmesh_input%tol)) then - if (print_output%iprint > 0) write (stdout, '(1x,2i3,f12.8)') i, j, ddelta - call set_error_fatal(error, 'Eq. (B1) not satisfied in kmesh_get (1)', comm) - return - endif - if ((i .ne. j) .and. (abs(ddelta) .gt. kmesh_input%tol)) then - if (print_output%iprint > 0) write (stdout, '(1x,2i3,f12.8)') i, j, ddelta - call set_error_fatal(error, 'Eq. (B1) not satisfied in kmesh_get (2)', comm) - return - endif + if (i .eq. 1 .and. (j .eq. 1 .or. j .eq. 3 .or. j .eq. 6)) then + if (abs(ddelta - 1.0_dp) .gt. kmesh_input%tol) then + if (print_output%iprint > 0) write (stdout, '(1x,3i3,f12.8)') num_x(j), num_y(j), num_z(j), ddelta + call set_error_fatal(error, 'Eq. (B1) not satisfied in kmesh_get (1)', comm) + endif + else + if (abs(ddelta) .gt. kmesh_input%tol) then + if (print_output%iprint > 0) write (stdout, '(1x,3i3,f12.8)') num_x(j), num_y(j), num_z(j), ddelta + call set_error_fatal(error, 'Eq. (B1) not satisfied in kmesh_get (2)', comm) + endif + end if enddo enddo enddo @@ -488,6 +651,9 @@ subroutine kmesh_get(kmesh_input, kmesh_info, print_output, kpt_latt, real_latti if (print_output%iprint > 0) then write (stdout, '(1x,a)') '| Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] |' + if ((kmesh_input%higher_order_nearest_shells) .and. (kmesh_input%higher_order_n .gt. 1)) then + write (stdout, '(1x,a)') '| Completeness relations for higher-order are fully satisfied |' + endif write (stdout, '(1x,"+",76("-"),"+")') endif @@ -733,12 +899,132 @@ subroutine kmesh_get(kmesh_input, kmesh_info, print_output, kpt_latt, real_latti return endif + deallocate (bk_local, stat=ierr) + if (ierr /= 0) then + call set_error_dealloc(error, 'Error in deallocating bk_local in kmesh_get', comm) + return + endif + + deallocate (lmn, stat=ierr) + if (ierr /= 0) then + call set_error_dealloc(error, 'Error in deallocating lmn in kmesh_get', comm) + return + endif + + deallocate (nnshell, stat=ierr) + if (ierr /= 0) then + call set_error_dealloc(error, 'Error in deallocating nnshell in kmesh_get', comm) + return + endif + if (print_output%timing_level > 0) call io_stopwatch_stop('kmesh: get', timer) return end subroutine kmesh_get + subroutine kmesh_sort(kmesh_info, num_kpts, error, comm) + !==================================================================! + ! ! + !! Sorts b vectors ! + ! ! + ! Sort the overlaps in the same neighbor b vector order ! + ! with b and -b are nntot/2 far apart ! + ! ! + !==================================================================! + + use w90_utility, only: utility_compar + use w90_types, only: kmesh_info_type + + implicit none + + type(kmesh_info_type), intent(inout) :: kmesh_info + integer, intent(in) :: num_kpts + type(w90_error_type), allocatable, intent(out) :: error + type(w90_comm_type), intent(in) :: comm + + real(kind=dp), allocatable :: wb_tmp(:), bk_tmp(:, :) + integer, allocatable :: nnlist_tmp(:), nncell_tmp(:, :) + integer :: na, nn, nkp, ifpos, ifneg, ierr + + allocate (wb_tmp(kmesh_info%nntot), stat=ierr) + if (ierr /= 0) then + call set_error_alloc(error, 'Error in allocating wb_tmp in kmesh_sort', comm) + return + endif + + do na = 1, kmesh_info%nnh + do nn = 1, kmesh_info%nntot + call utility_compar(kmesh_info%bka(1, na), kmesh_info%bk(1, nn, 1), ifpos, ifneg) + if (ifpos .eq. 1) then + wb_tmp(na) = kmesh_info%wb(nn) + else if (ifneg .eq. 1) then + wb_tmp(na + kmesh_info%nnh) = kmesh_info%wb(nn) + endif + enddo + enddo + kmesh_info%wb(:) = wb_tmp(:) + + deallocate (wb_tmp, stat=ierr) + if (ierr /= 0) then + call set_error_dealloc(error, 'Error in deallocating wb_tmp in kmesh_sort', comm) + return + endif + + allocate (nnlist_tmp(kmesh_info%nntot), stat=ierr) + if (ierr /= 0) then + call set_error_alloc(error, 'Error in allocating nnlist_tmp in kmesh_sort', comm) + return + endif + allocate (bk_tmp(3, kmesh_info%nntot), stat=ierr) + if (ierr /= 0) then + call set_error_alloc(error, 'Error in allocating bk_tmp in kmesh_sort', comm) + return + endif + allocate (nncell_tmp(3, kmesh_info%nntot), stat=ierr) + if (ierr /= 0) then + call set_error_alloc(error, 'Error in allocating nncell_tmp in kmesh_sort', comm) + return + endif + + do nkp = 1, num_kpts + do na = 1, kmesh_info%nnh + do nn = 1, kmesh_info%nntot + call utility_compar(kmesh_info%bka(1, na), kmesh_info%bk(1, nn, nkp), ifpos, ifneg) + if (ifpos .eq. 1) then + bk_tmp(:, na) = kmesh_info%bk(:, nn, nkp) + nnlist_tmp(na) = kmesh_info%nnlist(nkp, nn) + nncell_tmp(:, na) = kmesh_info%nncell(:, nkp, nn) + else if (ifneg .eq. 1) then + bk_tmp(:, na + kmesh_info%nnh) = kmesh_info%bk(:, nn, nkp) + nnlist_tmp(na + kmesh_info%nnh) = kmesh_info%nnlist(nkp, nn) + nncell_tmp(:, na + kmesh_info%nnh) = kmesh_info%nncell(:, nkp, nn) + endif + enddo + enddo + kmesh_info%nnlist(nkp, :) = nnlist_tmp(:) + kmesh_info%nncell(:, nkp, :) = nncell_tmp(:, :) + kmesh_info%bk(:, :, nkp) = bk_tmp(:, :) + enddo + + deallocate (nnlist_tmp, stat=ierr) + if (ierr /= 0) then + call set_error_dealloc(error, 'Error in deallocating nnlist_tmp in kmesh_sort', comm) + return + endif + deallocate (bk_tmp, stat=ierr) + if (ierr /= 0) then + call set_error_dealloc(error, 'Error in deallocating bk_tmp in kmesh_sort', comm) + return + endif + deallocate (nncell_tmp, stat=ierr) + if (ierr /= 0) then + call set_error_dealloc(error, 'Error in deallocating nncell_tmp in kmesh_sort', comm) + return + endif + + end subroutine kmesh_sort + !================================================! subroutine kmesh_write(exclude_bands, kmesh_info, lauto_proj, proj, print_output, kpt_latt, & real_lattice, num_kpts, num_proj, calc_only_A, spinors, seedname, timer) @@ -886,7 +1172,7 @@ subroutine kmesh_write(exclude_bands, kmesh_info, lauto_proj, proj, print_output write (nnkpout, '(i4)') kmesh_info%nntot do nkp = 1, num_kpts do nn = 1, kmesh_info%nntot - write (nnkpout, '(2i6,3x,3i4)') & + write (nnkpout, '(2i8,3x,3i4)') & nkp, kmesh_info%nnlist(nkp, nn), (kmesh_info%nncell(i, nkp, nn), i=1, 3) end do end do @@ -1024,7 +1310,7 @@ subroutine kmesh_supercell_sort(print_output, recip_lattice, lmn, timer) end do do loop = (2*nsupcell + 1)**3, 1, -1 - indx = internal_maxloc(dist) + indx = internal_maxloc(dist, nsupcell) dist_cp(loop) = dist(indx(1)) lmn_cp(:, loop) = lmn(:, indx(1)) dist(indx(1)) = -1.0_dp @@ -1077,7 +1363,7 @@ subroutine kmesh_get_bvectors(kmesh_input, print_output, bvector, kpt_cart, reci bvector = 0.0_dp num_bvec = 0 - ok: do loop = 1, (2*nsupcell + 1)**3 + ok: do loop = 1, (2*kmesh_input%search_supcell_size + 1)**3 vkpp2 = matmul(lmn(:, loop), recip_lattice) do nkp2 = 1, num_kpts vkpp = vkpp2 + kpt_cart(:, nkp2) @@ -1135,27 +1421,39 @@ subroutine kmesh_shell_automatic(kmesh_input, print_output, bweight, dnn, kpt_ca integer, intent(in) :: multi(kmesh_input%search_shells) ! the number of kpoints in the shell real(kind=dp), intent(in) :: recip_lattice(3, 3) - real(kind=dp), intent(in) ::kpt_cart(:, :) + real(kind=dp), intent(in) :: kpt_cart(:, :) real(kind=dp), intent(in) :: dnn(kmesh_input%search_shells) ! the bvectors - real(kind=dp), intent(out) :: bweight(max_shells) + real(kind=dp), intent(out) :: bweight(kmesh_input%max_shells_h) ! local variables real(kind=dp), allocatable :: bvector(:, :, :) ! the bvectors real(kind=dp), dimension(:), allocatable :: singv, tmp1, tmp2, tmp3 real(kind=dp), dimension(:, :), allocatable :: amat, umat, vmat, smat, tmp0 - integer, parameter :: lwork = max_shells*10 - real(kind=dp) :: work(lwork) - real(kind=dp), parameter :: target(6) = (/1.0_dp, 1.0_dp, 1.0_dp, 0.0_dp, 0.0_dp, 0.0_dp/) - logical :: b1sat, lpar + real(kind=dp) :: target(kmesh_input%max_shells_aux) + real(kind=dp) :: work((kmesh_input%max_shells_aux)*10) + !real(kind=dp), parameter :: target(6) = (/1.0_dp, 1.0_dp, 1.0_dp, 0.0_dp, 0.0_dp, 0.0_dp/) + logical :: lpar integer :: loop_i, loop_j, loop_bn, loop_b, loop_s, info, cur_shell, ierr real(kind=dp) :: delta integer :: loop, shell - if (print_output%timing_level > 1) call io_stopwatch_start('kmesh: shell_automatic', timer) + ! variables for higher-order finite-difference + integer, dimension(:, :), allocatable :: num_x, num_y, num_z + logical :: bsat + real(kind=dp) :: bweight_temp, fact + integer :: loop_order, num_of_eqs, num_of_eqs_prev, higher_order_n_local, shell_higher + + if (kmesh_input%higher_order_nearest_shells) then + higher_order_n_local = kmesh_input%higher_order_n + else + higher_order_n_local = 1 !find 1st-order b and weights first in this subroutine + endif + target = 0.0_dp; target(1) = 1.0_dp; target(3) = 1.0_dp; target(6) = 1.0_dp - allocate (bvector(3, maxval(multi), max_shells), stat=ierr) + if (print_output%timing_level > 1) call io_stopwatch_start('kmesh: shell_automatic', timer) + allocate (bvector(3, maxval(multi), kmesh_input%max_shells_h), stat=ierr) if (ierr /= 0) then call set_error_alloc(error, 'Error allocating bvector in kmesh_shell_automatic', comm) return @@ -1168,8 +1466,8 @@ subroutine kmesh_shell_automatic(kmesh_input, print_output, bweight, dnn, kpt_ca ! note allocation of kmesh_input%shell list in subroutine w90_readwrite_read_kmesh_data() ! kmesh_input%num_shells = 0 in same place + bsat = .false. - b1sat = .false. do shell = 1, kmesh_input%search_shells cur_shell = kmesh_input%num_shells + 1 @@ -1188,36 +1486,38 @@ subroutine kmesh_shell_automatic(kmesh_input, print_output, bweight, dnn, kpt_ca end if ! We check that the new shell is not parrallel to an existing shell (cosine=1) - lpar = .false. - if (kmesh_input%num_shells > 0) then - do loop_bn = 1, multi(shell) - do loop_s = 1, kmesh_input%num_shells - do loop_b = 1, multi(kmesh_input%shell_list(loop_s)) - delta = dot_product(bvector(:, loop_bn, cur_shell), bvector(:, loop_b, loop_s))/ & - sqrt(dot_product(bvector(:, loop_bn, cur_shell), bvector(:, loop_bn, cur_shell))* & - dot_product(bvector(:, loop_b, loop_s), bvector(:, loop_b, loop_s))) - if (abs(abs(delta) - 1.0_dp) < eps6) lpar = .true. + if (higher_order_n_local == 1) then + lpar = .false. + if (kmesh_input%num_shells > 0) then + do loop_bn = 1, multi(shell) + do loop_s = 1, kmesh_input%num_shells + do loop_b = 1, multi(kmesh_input%shell_list(loop_s)) + delta = dot_product(bvector(:, loop_bn, cur_shell), bvector(:, loop_b, loop_s))/ & + sqrt(dot_product(bvector(:, loop_bn, cur_shell), bvector(:, loop_bn, cur_shell))* & + dot_product(bvector(:, loop_b, loop_s), bvector(:, loop_b, loop_s))) + if (abs(abs(delta) - 1.0_dp) < eps6) lpar = .true. + end do end do end do - end do - end if + end if - if (lpar) then - if (print_output%iprint >= 3) then - write (stdout, '(1x,a)') '| This shell is linearly dependent on existing shells: Trying next shell |' + if (lpar) then + if (print_output%iprint >= 3) then + write (stdout, '(1x,a)') '| This shell is linearly dependent on existing shells: Trying next shell |' + end if + cycle end if - cycle end if kmesh_input%num_shells = kmesh_input%num_shells + 1 kmesh_input%shell_list(kmesh_input%num_shells) = shell - allocate (tmp0(max_shells, max_shells), stat=ierr) + allocate (tmp0(kmesh_input%max_shells_aux, kmesh_input%max_shells_aux), stat=ierr) if (ierr /= 0) then call set_error_alloc(error, 'Error allocating amat in kmesh_shell_automatic', comm) return endif - allocate (tmp1(max_shells), stat=ierr) + allocate (tmp1(kmesh_input%max_shells_aux), stat=ierr) if (ierr /= 0) then call set_error_alloc(error, 'Error allocating amat in kmesh_shell_automatic', comm) return @@ -1232,12 +1532,12 @@ subroutine kmesh_shell_automatic(kmesh_input, print_output, bweight, dnn, kpt_ca call set_error_alloc(error, 'Error allocating amat in kmesh_shell_automatic', comm) return endif - allocate (amat(max_shells, kmesh_input%num_shells), stat=ierr) + allocate (amat(kmesh_input%max_shells_aux, kmesh_input%num_shells), stat=ierr) if (ierr /= 0) then call set_error_alloc(error, 'Error allocating amat in kmesh_shell_automatic', comm) return endif - allocate (umat(max_shells, max_shells), stat=ierr) + allocate (umat(kmesh_input%max_shells_aux, kmesh_input%max_shells_aux), stat=ierr) if (ierr /= 0) then call set_error_alloc(error, 'Error allocating umat in kmesh_shell_automatic', comm) return @@ -1247,7 +1547,7 @@ subroutine kmesh_shell_automatic(kmesh_input, print_output, bweight, dnn, kpt_ca call set_error_alloc(error, 'Error allocating vmat in kmesh_shell_automatic', comm) return endif - allocate (smat(kmesh_input%num_shells, max_shells), stat=ierr) + allocate (smat(kmesh_input%num_shells, kmesh_input%max_shells_aux), stat=ierr) if (ierr /= 0) then call set_error_alloc(error, 'Error allocating smat in kmesh_shell_automatic', comm) return @@ -1259,21 +1559,25 @@ subroutine kmesh_shell_automatic(kmesh_input, print_output, bweight, dnn, kpt_ca endif amat(:, :) = 0.0_dp; umat(:, :) = 0.0_dp; vmat(:, :) = 0.0_dp; smat(:, :) = 0.0_dp; singv(:) = 0.0_dp - amat = 0.0_dp - do loop_s = 1, kmesh_input%num_shells - do loop_b = 1, multi(kmesh_input%shell_list(loop_s)) - amat(1, loop_s) = amat(1, loop_s) + bvector(1, loop_b, loop_s)*bvector(1, loop_b, loop_s) - amat(2, loop_s) = amat(2, loop_s) + bvector(2, loop_b, loop_s)*bvector(2, loop_b, loop_s) - amat(3, loop_s) = amat(3, loop_s) + bvector(3, loop_b, loop_s)*bvector(3, loop_b, loop_s) - amat(4, loop_s) = amat(4, loop_s) + bvector(1, loop_b, loop_s)*bvector(2, loop_b, loop_s) - amat(5, loop_s) = amat(5, loop_s) + bvector(2, loop_b, loop_s)*bvector(3, loop_b, loop_s) - amat(6, loop_s) = amat(6, loop_s) + bvector(3, loop_b, loop_s)*bvector(1, loop_b, loop_s) - end do - end do + num_of_eqs = (1 + higher_order_n_local)*(1 + 2*higher_order_n_local) + allocate (num_x(higher_order_n_local, num_of_eqs), stat=ierr) + if (ierr /= 0) call set_error_alloc(error, 'Error allocating num_x in kmesh_shell_automatic', comm) + allocate (num_y(higher_order_n_local, num_of_eqs), stat=ierr) + if (ierr /= 0) call set_error_alloc(error, 'Error allocating num_y in kmesh_shell_automatic', comm) + allocate (num_z(higher_order_n_local, num_of_eqs), stat=ierr) + if (ierr /= 0) call set_error_alloc(error, 'Error allocating num_z in kmesh_shell_automatic', comm) + + !find higher finite-diff weights + ! make test suite(compare nnkp files) + do loop_order = 1, higher_order_n_local + call kmesh_get_amat(kmesh_input, amat, bvector, multi, loop_order, & + num_x(loop_order, :), num_y(loop_order, :), num_z(loop_order, :)) + enddo info = 0 - call dgesvd('A', 'A', max_shells, kmesh_input%num_shells, amat, max_shells, singv, umat, & - max_shells, vmat, kmesh_input%num_shells, work, lwork, info) + call dgesvd('A', 'A', kmesh_input%max_shells_aux, kmesh_input%num_shells, amat, & + kmesh_input%max_shells_aux, singv, umat, & + kmesh_input%max_shells_aux, vmat, kmesh_input%num_shells, work, kmesh_input%max_shells_aux*10, info) if (info < 0) then if (print_output%iprint > 0) then write (stdout, '(1x,a,1x,I1,1x,a)') 'kmesh_shell_automatic: Argument', abs(info), & @@ -1295,7 +1599,7 @@ subroutine kmesh_shell_automatic(kmesh_input, print_output, bweight, dnn, kpt_ca if (print_output%iprint > 0) then write (stdout, '(1x,a)') '| SVD found small singular value, Rejecting this shell and trying the next |' endif - b1sat = .false. + bsat = .false. kmesh_input%num_shells = kmesh_input%num_shells - 1 goto 200 end if @@ -1321,26 +1625,14 @@ subroutine kmesh_shell_automatic(kmesh_input, print_output, bweight, dnn, kpt_ca end do end if - !check b1 - b1sat = .true. - do loop_i = 1, 3 - do loop_j = loop_i, 3 - delta = 0.0_dp - do loop_s = 1, kmesh_input%num_shells - do loop_b = 1, multi(kmesh_input%shell_list(loop_s)) - delta = delta + bweight(loop_s)*bvector(loop_i, loop_b, loop_s)*bvector(loop_j, loop_b, loop_s) - end do - end do - if (loop_i == loop_j) then - if (abs(delta - 1.0_dp) > kmesh_input%tol) b1sat = .false. - end if - if (loop_i /= loop_j) then - if (abs(delta) > kmesh_input%tol) b1sat = .false. - end if - end do + !check if the conditions including (B1) for finite-difference are satisfied + bsat = .true. + do loop_order = 1, higher_order_n_local + call kmesh_check_condition(kmesh_input, bsat, bvector, bweight, multi, loop_order, & + num_x(loop_order, :), num_y(loop_order, :), num_z(loop_order, :)) end do - if (.not. b1sat) then + if (.not. bsat) then if (shell < kmesh_input%search_shells .and. print_output%iprint >= 3) then if (print_output%iprint > 0) write (stdout, '(1x,a,24x,a1)') '| B1 condition is not satisfied: Adding another shell', '|' @@ -1348,7 +1640,8 @@ subroutine kmesh_shell_automatic(kmesh_input, print_output, bweight, dnn, kpt_ca if (print_output%iprint > 0) then write (stdout, *) ' ' - write (stdout, '(1x,a,i3,a)') 'Unable to satisfy B1 with any of the first ', kmesh_input%search_shells, ' shells' + write (stdout, '(1x,a,i3,a)') 'Unable to satisfy the higher-order version of B1 with any of the first ' & + , kmesh_input%search_shells, ' shells' write (stdout, '(1x,a)') 'Check that you have specified your unit cell to a high precision' write (stdout, '(1x,a)') 'Low precision might cause a loss of symmetry.' write (stdout, '(1x,a)') ' ' @@ -1363,6 +1656,7 @@ subroutine kmesh_shell_automatic(kmesh_input, print_output, bweight, dnn, kpt_ca end if 200 continue + deallocate (tmp0, stat=ierr) if (ierr /= 0) then call set_error_dealloc(error, 'Error deallocating amat in kmesh_shell_automatic', comm) @@ -1409,16 +1703,33 @@ subroutine kmesh_shell_automatic(kmesh_input, print_output, bweight, dnn, kpt_ca return endif - if (b1sat) exit + deallocate (num_x, stat=ierr) + if (ierr /= 0) then + call set_error_dealloc(error, 'Error deallocating num_x in kmesh_shell_automatic', comm) + return + endif + deallocate (num_y, stat=ierr) + if (ierr /= 0) then + call set_error_dealloc(error, 'Error deallocating num_y in kmesh_shell_automatic', comm) + return + endif + deallocate (num_z, stat=ierr) + if (ierr /= 0) then + call set_error_dealloc(error, 'Error deallocating num_z in kmesh_shell_automatic', comm) + return + endif + + if (bsat) exit end do - if (.not. b1sat) then + if (.not. bsat) then if (print_output%iprint > 0) then write (stdout, *) ' ' - write (stdout, '(1x,a,i3,a)') 'Unable to satisfy B1 with any of the first ', kmesh_input%search_shells, ' shells' + write (stdout, '(1x,a,i3,a)') 'Unable to satisfy B1 with any of the first ', & + kmesh_input%search_shells, ' shells' write (stdout, '(1x,a)') 'Your cell might be very long, or you may have an irregular MP grid' - write (stdout, '(1x,a)') 'Try increasing the parameter search_shells in the win file (default=12)' + write (stdout, '(1x,a)') 'Try increasing the parameter search_shells in the win file (default=36)' write (stdout, *) ' ' end if call set_error_fatal(error, 'kmesh_get_automatic', comm) @@ -1431,6 +1742,175 @@ subroutine kmesh_shell_automatic(kmesh_input, print_output, bweight, dnn, kpt_ca end subroutine kmesh_shell_automatic + subroutine kmesh_shell_reconstruct(kmesh_input, num_kpts, multi, dnn, nnshell, bweight) + !================================================ + ! + !! Include more shells to calculate higher-order finite difference: 2b, 3b, ... Nb shells + !! Note: some shells are overwritten + !================================================ + use w90_types, only: kmesh_input_type, print_output_type + + implicit none + + ! arguments + type(kmesh_input_type), intent(inout) :: kmesh_input + integer, intent(in) :: num_kpts + integer, intent(inout) :: multi(max(kmesh_input%search_shells, 6*kmesh_input%higher_order_n)) ! the number of bvectors in the shell + real(kind=dp), intent(inout) :: dnn(max(kmesh_input%search_shells, 6*kmesh_input%higher_order_n)) + integer, intent(inout) :: nnshell(num_kpts, max(kmesh_input%search_shells, 6*kmesh_input%higher_order_n)) + real(kind=dp), intent(inout) :: bweight(kmesh_input%max_shells_h) + + ! local variables + real(kind=dp) :: bweight_temp, fact + integer :: shell, order, loop_j, temp_multi(kmesh_input%num_shells), temp_nnshell(num_kpts, kmesh_input%num_shells) + real(kind=dp) :: temp_dnn(kmesh_input%num_shells) + + ! update new shells (after simplify the first-order shell list, e.g. 1,4,6, ... -> 1,2,3,...) + do shell = 1, kmesh_input%num_shells + temp_multi(shell) = multi(kmesh_input%shell_list(shell)) + temp_nnshell(:, shell) = nnshell(:, kmesh_input%shell_list(shell)) + temp_dnn(shell) = dnn(kmesh_input%shell_list(shell)) + enddo + + do shell = 1, kmesh_input%num_shells + kmesh_input%shell_list(shell) = shell + multi(shell) = temp_multi(shell) + nnshell(:, shell) = temp_nnshell(:, shell) + dnn(shell) = temp_dnn(shell) + enddo + + do order = 2, kmesh_input%higher_order_n + do shell = 1, kmesh_input%num_shells + kmesh_input%shell_list((order - 1)*kmesh_input%num_shells + shell) = & + (order - 1)*kmesh_input%num_shells + shell + multi((order - 1)*kmesh_input%num_shells + shell) = multi(shell) + nnshell(:, (order - 1)*kmesh_input%num_shells + shell) = nnshell(:, shell) + dnn((order - 1)*kmesh_input%num_shells + shell) = dnn(shell)*order + enddo + enddo + + ! calculate new bweights w_b, w_2b, ..., w_Nb + do shell = 1, kmesh_input%num_shells + bweight_temp = bweight(shell) + do order = 1, kmesh_input%higher_order_n + fact = 1.0_dp/REAL(order**2, DP) + do loop_j = 1, kmesh_input%higher_order_n + if (loop_j == order) cycle + fact = (fact*REAL(loop_j**2, DP))/REAL(loop_j**2 - order**2, DP) + enddo + bweight(kmesh_input%num_shells*(order - 1) + shell) = bweight_temp*fact + enddo + enddo + + kmesh_input%num_shells = kmesh_input%num_shells*kmesh_input%higher_order_n + + return + + end subroutine kmesh_shell_reconstruct + + !================================================ + subroutine kmesh_get_amat(kmesh_input, amat, bvector, multi, loop_order, num_x, num_y, num_z) + !================================================ + ! + !! Find amat(coefficients to find bweight) and the numbers of x, y, z components for a given order + ! + !================================================ + + use w90_types, only: kmesh_input_type + + implicit none + + ! arguments + type(kmesh_input_type), intent(inout) :: kmesh_input + real(kind=dp), intent(inout) :: amat(:, :) + integer, intent(inout) :: num_x(:) + integer, intent(inout) :: num_y(:) + integer, intent(inout) :: num_z(:) + integer, intent(in) :: multi(kmesh_input%search_shells) ! the number of kpoints in the shell + integer, intent(in) :: loop_order + real(kind=dp), intent(in) :: bvector(3, maxval(multi), kmesh_input%max_shells_h) + + ! local variables + integer :: num_of_eqs, num_of_eqs_prev + integer :: loop_i, loop_j, loop_s, loop_b + + num_of_eqs = (1 + loop_order)*(1 + 2*loop_order) !((3, 2n)) (combi. with repetition) + num_of_eqs_prev = loop_order*(2*loop_order - 1) + if (loop_order .eq. 1) num_of_eqs_prev = 0 + + do loop_s = 1, kmesh_input%num_shells + do loop_i = 1, num_of_eqs + ! equation index, e.g. If loop_order == 3, (1,2,...,15) -> (xxx, xxy, xyy, yyy, xxz, xyz, ..., zzz) + ! find the number of z components corresponding to the current loop_i + do loop_j = 0, 2*loop_order + if ((2*loop_order + 1)*loop_j - loop_j*(loop_j - 1)/2 <= loop_i - 1 & + .and. (2*loop_order + 1)*(loop_j + 1) - (loop_j + 1)*loop_j/2 > loop_i - 1) then + num_z(loop_i) = loop_j + exit + endif + enddo + ! find the number of x and y components + num_y(loop_i) = loop_i - 1 - ((2*loop_order + 1)*num_z(loop_i) - num_z(loop_i) & + *(num_z(loop_i) - 1)/2) + num_x(loop_i) = 2*loop_order - num_y(loop_i) - num_z(loop_i) + ! calculate sum_b bb...bbbb + do loop_b = 1, multi(kmesh_input%shell_list(loop_s)) + amat(num_of_eqs_prev + loop_i, loop_s) = amat(num_of_eqs_prev + loop_i, loop_s) & + + (bvector(1, loop_b, loop_s)**num_x(loop_i)) & + *(bvector(2, loop_b, loop_s)**num_y(loop_i)) & + *(bvector(3, loop_b, loop_s)**num_z(loop_i)) + enddo + enddo + enddo + end subroutine kmesh_get_amat + + !================================================ + subroutine kmesh_check_condition(kmesh_input, bsat, bvector, bweight, multi, loop_order, num_x, num_y, num_z) + !================================================ + ! + !! Check if the obtained bweight satisfy the conditions for finite-difference, including (B1). + ! + !================================================ + + use w90_types, only: kmesh_input_type + + implicit none + + ! arguments + type(kmesh_input_type), intent(inout) :: kmesh_input + logical, intent(inout) :: bsat + integer, intent(inout) :: num_x(:) + integer, intent(inout) :: num_y(:) + integer, intent(inout) :: num_z(:) + integer, intent(in) :: multi(kmesh_input%search_shells) ! the number of kpoints in the shell + integer, intent(in) :: loop_order + real(kind=dp), intent(in) :: bvector(3, maxval(multi), kmesh_input%max_shells_h) + real(kind=dp), intent(in) :: bweight(kmesh_input%max_shells_h) + + ! local variables + integer :: num_of_eqs + integer :: loop_i, loop_s, loop_b + real(kind=dp) :: delta + + num_of_eqs = (1 + loop_order)*(1 + 2*loop_order) + do loop_i = 1, num_of_eqs + delta = 0.0_dp + do loop_s = 1, kmesh_input%num_shells + do loop_b = 1, multi(kmesh_input%shell_list(loop_s)) + delta = delta + bweight(loop_s)*(bvector(1, loop_b, loop_s)**num_x(loop_i)) & + *(bvector(2, loop_b, loop_s)**num_y(loop_i)) & + *(bvector(3, loop_b, loop_s)**num_z(loop_i)) + end do + end do + if (loop_order .eq. 1 .and. (loop_i .eq. 1 .or. loop_i .eq. 3 .or. loop_i .eq. 6)) then + if (abs(delta - 1.0_dp) > kmesh_input%tol) bsat = .false. + else + if (abs(delta) > kmesh_input%tol) bsat = .false. + endif + enddo + + end subroutine kmesh_check_condition + !================================================ subroutine kmesh_shell_fixed(kmesh_input, print_output, bweight, dnn, kpt_cart, recip_lattice, & lmn, multi, num_kpts, stdout, timer, error, comm) @@ -1848,7 +2328,7 @@ subroutine kmesh_shell_from_file(kmesh_input, print_output, bvec_inp, bweight, d end subroutine kmesh_shell_from_file !================================================ - function internal_maxloc(dist) + function internal_maxloc(dist, nsupcell) !================================================ !! A reproducible maxloc function !! so b-vectors come in the same @@ -1858,7 +2338,7 @@ function internal_maxloc(dist) use w90_constants, only: eps8 implicit none - + integer, intent(in) :: nsupcell real(kind=dp), intent(in) :: dist((2*nsupcell + 1)**3) !! Distances from the origin of the unit cells in the supercell. integer :: internal_maxloc diff --git a/src/library_interface.F90 b/src/library_interface.F90 index 2f96ba46c..52c9dc4e2 100644 --- a/src/library_interface.F90 +++ b/src/library_interface.F90 @@ -809,7 +809,7 @@ subroutine w90_set_option_real(common_data, keyword, rval) subroutine w90_create_kmesh(common_data, istdout, istderr, ierr) use w90_error_base, only: w90_error_type - use w90_kmesh, only: kmesh_get + use w90_kmesh, only: kmesh_get, kmesh_sort implicit none @@ -826,6 +826,11 @@ subroutine w90_create_kmesh(common_data, istdout, istderr, ierr) call kmesh_get(common_data%kmesh_input, common_data%kmesh_info, common_data%print_output, & common_data%kpt_latt, common_data%real_lattice, common_data%num_kpts, & common_data%gamma_only, istdout, common_data%timer, error, common_data%comm) + + if (.NOT. common_data%gamma_only) then + call kmesh_sort(common_data%kmesh_info, common_data%num_kpts, error, common_data%comm) + endif + if (allocated(error)) then call prterr(error, ierr, istdout, istderr, common_data%comm) return diff --git a/src/readwrite.F90 b/src/readwrite.F90 index d139d2663..6b5ecf112 100644 --- a/src/readwrite.F90 +++ b/src/readwrite.F90 @@ -729,6 +729,7 @@ subroutine w90_readwrite_read_kmesh_data(settings, kmesh_input, error, comm) integer :: itmp, ierr logical :: found + integer :: n call w90_readwrite_get_keyword(settings, 'search_shells', found, error, comm, & i_value=kmesh_input%search_shells) @@ -737,6 +738,32 @@ subroutine w90_readwrite_read_kmesh_data(settings, kmesh_input, error, comm) call set_error_input(error, 'Error: search_shells must be positive', comm) return endif + call w90_readwrite_get_keyword(settings, 'search_supcell_size', found, error, comm, & + i_value=kmesh_input%search_supcell_size) + if (allocated(error)) return + if (kmesh_input%search_supcell_size < 0) then + call set_error_input(error, 'Error: search_supcell_size must be positive', comm) + return + endif + call w90_readwrite_get_keyword(settings, 'higher_order_n', found, error, comm, & + i_value=kmesh_input%higher_order_n) + if (allocated(error)) return + if (kmesh_input%higher_order_n < 0) then + call set_error_input(error, 'Error: higher_order_n must be positive', comm) + return + endif + + n = kmesh_input%higher_order_n + kmesh_input%max_shells_h = n*(4*n**2 + 15*n + 17)/6 + kmesh_input%max_shells_aux = kmesh_input%max_shells_h + kmesh_input%num_nnmax_h = 2*kmesh_input%max_shells_h + + call w90_readwrite_get_keyword(settings, 'higher_order_nearest_shells', found, error, comm, & + l_value=kmesh_input%higher_order_nearest_shells) + if (allocated(error)) return + if (.not. kmesh_input%higher_order_nearest_shells) then + kmesh_input%max_shells_aux = 6 + endif call w90_readwrite_get_keyword(settings, 'kmesh_tol', found, error, comm, & r_value=kmesh_input%tol) @@ -750,8 +777,8 @@ subroutine w90_readwrite_read_kmesh_data(settings, kmesh_input, error, comm) .true., error, comm) if (allocated(error)) return if (found) then - if (kmesh_input%num_shells < 0 .or. kmesh_input%num_shells > max_shells) then - call set_error_input(error, 'Error: number of shell in shell_list must be between zero and six', comm) + if (kmesh_input%num_shells < 0 .or. kmesh_input%num_shells > kmesh_input%max_shells_h) then + call set_error_input(error, 'Error: number of shell in shell_list must be between zero and kmesh_input%max_shells_h', comm) return endif !if (allocated(kmesh_input%shell_list)) deallocate (kmesh_input%shell_list) @@ -770,7 +797,7 @@ subroutine w90_readwrite_read_kmesh_data(settings, kmesh_input, error, comm) else !if (allocated(kmesh_input%shell_list)) deallocate (kmesh_input%shell_list) ! this is the default allocation of the shell_list--used by kmesh_shell_automatic() - allocate (kmesh_input%shell_list(max_shells), stat=ierr) + allocate (kmesh_input%shell_list(kmesh_input%max_shells_h), stat=ierr) if (ierr /= 0) then call set_error_alloc(error, 'Error allocating shell_list in w90_readwrite_read_kmesh_data', comm) return @@ -986,6 +1013,8 @@ subroutine w90_readwrite_clear_keywords(settings, comm) call w90_readwrite_get_keyword(settings, 'fixed_step', found, error, comm) call w90_readwrite_get_keyword(settings, 'gamma_only', found, error, comm) call w90_readwrite_get_keyword(settings, 'guiding_centres', found, error, comm) + call w90_readwrite_get_keyword(settings, 'higher_order_n', found, error, comm) + call w90_readwrite_get_keyword(settings, 'higher_order_nearest_shells', found, error, comm) call w90_readwrite_get_keyword(settings, 'hr_cutoff', found, error, comm) call w90_readwrite_get_keyword(settings, 'hr_plot', found, error, comm) call w90_readwrite_get_keyword(settings, 'iprint', found, error, comm) @@ -1003,6 +1032,7 @@ subroutine w90_readwrite_clear_keywords(settings, comm) call w90_readwrite_get_keyword(settings, 'num_shells', found, error, comm) call w90_readwrite_get_keyword(settings, 'num_valence_bands', found, error, comm) call w90_readwrite_get_keyword(settings, 'num_wann', found, error, comm) + call w90_readwrite_get_keyword(settings, 'use_ss_functional', found, error, comm) call w90_readwrite_get_keyword(settings, 'one_dim_axis', found, error, comm) call w90_readwrite_get_keyword(settings, 'optimisation', found, error, comm) call w90_readwrite_get_keyword(settings, 'postproc_setup', found, error, comm) diff --git a/src/types.F90 b/src/types.F90 index 6c243dd88..f40dec30c 100644 --- a/src/types.F90 +++ b/src/types.F90 @@ -121,10 +121,18 @@ module w90_types !!================================================== integer :: num_shells = 0 !! no longer an input keyword + !! higher-order finite difference + integer :: max_shells_h ! \sum ((3, 2i)) (combination with rep.) = n(4n*2 + 15n + 17)/6 + integer :: max_shells_aux ! = 6 for higher-order simple algorithm, n(4n*2 + 15n + 17)/6 for search algorithm + integer :: num_nnmax_h ! 2*n(4n*2 + 15n + 17)/6 + integer :: higher_order_n = 1 + logical :: higher_order_nearest_shells = .false. ! experimental feature + !! A simpler algorithm of determining bvectors logical :: skip_B1_tests = .false. !! do not check the B1 condition integer, allocatable :: shell_list(:) integer :: search_shells = 36 + integer :: search_supcell_size = 5 !Size of supercell (of recip cell) in which to search for k-point shells real(kind=dp) :: tol = 0.000001_dp end type kmesh_input_type diff --git a/test-suite/checkpoints/example02/lead.chk.fmt.bz2 b/test-suite/checkpoints/example02/lead.chk.fmt.bz2 index bbd027f2f..09c90aac0 100644 Binary files a/test-suite/checkpoints/example02/lead.chk.fmt.bz2 and b/test-suite/checkpoints/example02/lead.chk.fmt.bz2 differ diff --git a/test-suite/checkpoints/example02/lead.mmn b/test-suite/checkpoints/example02/lead.mmn index 7ee9aef86..37250be46 100644 --- a/test-suite/checkpoints/example02/lead.mmn +++ b/test-suite/checkpoints/example02/lead.mmn @@ -1,8706 +1,8707 @@ -File Created on 18th April 2006 - 4 64 8 - 1 2 0 0 0 - -0.947186622829 0.294467364506 - 0.013398088733 -0.053143361589 - 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a/test-suite/checkpoints/knbo3_higher/Makefile b/test-suite/checkpoints/knbo3_higher/Makefile new file mode 100644 index 000000000..df3e0ce26 --- /dev/null +++ b/test-suite/checkpoints/knbo3_higher/Makefile @@ -0,0 +1,14 @@ +all: $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) $(patsubst %.amn.bz2, %.amn, $(wildcard *.amn.bz2)) + +%.mmn: %.mmn.bz2 + $(eval SEEDNAME:=$(patsubst %.mmn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).mmn + +%.amn: %.amn.bz2 + $(eval SEEDNAME:=$(patsubst %.amn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).amn + + +.PHONY: all diff --git a/test-suite/checkpoints/knbo3_higher/knbo3.amn.bz2 b/test-suite/checkpoints/knbo3_higher/knbo3.amn.bz2 new file mode 100644 index 000000000..daa96df28 Binary files /dev/null and b/test-suite/checkpoints/knbo3_higher/knbo3.amn.bz2 differ diff --git a/test-suite/checkpoints/knbo3_higher/knbo3.mmn.bz2 b/test-suite/checkpoints/knbo3_higher/knbo3.mmn.bz2 new file mode 100644 index 000000000..cd0b51df0 Binary files /dev/null and b/test-suite/checkpoints/knbo3_higher/knbo3.mmn.bz2 differ diff --git a/test-suite/checkpoints/knbo3_higher/knbo3.win b/test-suite/checkpoints/knbo3_higher/knbo3.win new file mode 100644 index 000000000..0f3ed75d7 --- /dev/null +++ b/test-suite/checkpoints/knbo3_higher/knbo3.win @@ -0,0 +1,72 @@ +num_wann = 15 +num_bands = 15 +exclude_bands = 1-5, 21-36 +higher_order_n = 2 + +conv_window = 5 +conv_tol = 1.0d-10 + +dis_num_iter = 3000 +dis_mix_ratio = 0.5 +dis_win_max = 20.0 +dis_froz_max = 15.0 +dis_conv_tol = 1.d-10 + +begin atoms_frac +K 0.5 0.5 0.5230 +Nb 0.0 0.0 0.0000 +O 0.0 0.5 0.0420 +O 0.0 0.0 0.5400 +O 0.5 0.0 0.0420 +end atoms_frac + +begin projections + K:p + O:s,p +end projections + +begin unit_cell_cart +Bohr +7.5557656 0.0000000 0.0000000 +0.0000000 7.5557656 0.0000000 +0.0000000 0.0000000 7.6805293 +!5.5557656 0.0000000 0.0000000 +!0.0000000 5.5557656 0.0000000 +!0.0000000 0.0000000 5.6475045 +end unit_cell_cart + +!write_hr = .false. +!use_ws_distance = .true. +!guiding_centres = .true. +!transl_inv = .true. + +mp_grid = 3 3 3 +begin kpoints + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.333333333333 + 0.000000000000 0.000000000000 0.666666666667 + 0.000000000000 0.333333333333 0.000000000000 + 0.000000000000 0.333333333333 0.333333333333 + 0.000000000000 0.333333333333 0.666666666667 + 0.000000000000 0.666666666667 0.000000000000 + 0.000000000000 0.666666666667 0.333333333333 + 0.000000000000 0.666666666667 0.666666666667 + 0.333333333333 0.000000000000 0.000000000000 + 0.333333333333 0.000000000000 0.333333333333 + 0.333333333333 0.000000000000 0.666666666667 + 0.333333333333 0.333333333333 0.000000000000 + 0.333333333333 0.333333333333 0.333333333333 + 0.333333333333 0.333333333333 0.666666666667 + 0.333333333333 0.666666666667 0.000000000000 + 0.333333333333 0.666666666667 0.333333333333 + 0.333333333333 0.666666666667 0.666666666667 + 0.666666666667 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*.sIu.bz2)) + +%.chk: %.chk.fmt.bz2 + $(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).chk.fmt && ../../../w90chk2chk.x -f2u $(SEEDNAME) && rm $(SEEDNAME).chk.fmt + +%.mmn: %.mmn.bz2 + $(eval SEEDNAME:=$(patsubst %.mmn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).mmn + +%.amn: %.amn.bz2 + $(eval SEEDNAME:=$(patsubst %.amn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).amn + +%.spn: %.spn.bz2 + $(eval SEEDNAME:=$(patsubst %.spn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).spn + + +.PHONY: all diff --git a/test-suite/checkpoints/pt_shc_higher_postw90/Pt.amn.bz2 b/test-suite/checkpoints/pt_shc_higher_postw90/Pt.amn.bz2 new file mode 100644 index 000000000..f34c50c44 Binary files /dev/null and b/test-suite/checkpoints/pt_shc_higher_postw90/Pt.amn.bz2 differ diff --git a/test-suite/checkpoints/pt_shc_higher_postw90/Pt.chk.fmt.bz2 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b/test-suite/checkpoints/pt_shc_higher_postw90/Pt.spn.bz2 new file mode 100644 index 000000000..348d99abf Binary files /dev/null and b/test-suite/checkpoints/pt_shc_higher_postw90/Pt.spn.bz2 differ diff --git a/test-suite/checkpoints/pt_shc_higher_postw90/Pt.win b/test-suite/checkpoints/pt_shc_higher_postw90/Pt.win new file mode 100644 index 000000000..168f43367 --- /dev/null +++ b/test-suite/checkpoints/pt_shc_higher_postw90/Pt.win @@ -0,0 +1,63 @@ +num_bands = 24 +num_wann = 18 +higher_order_n = 2 + +begin unit_cell_cart +bohr +-3.6963 0.000 3.6963 +0.000 3.6963 3.6963 +-3.6963 3.6963 0.000 +end unit_cell_cart + +begin atoms_frac +Pt 0.000 0.000 0.000 +end atoms_frac + +spinors = true +begin projections +Pt:s;p;d +end projections + +berry = true +berry_task = eval_shc +berry_kmesh = 15 15 15 + +shc_freq_scan = false +shc_alpha = 1 +shc_beta = 2 +shc_gamma = 3 +shc_method = qiao +fermi_energy_min = 6 +fermi_energy_max = 26 +fermi_energy_step = 0.1 + +mp_grid = 3 3 3 +begin kpoints + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.333333333333 + 0.000000000000 0.000000000000 0.666666666667 + 0.000000000000 0.333333333333 0.000000000000 + 0.000000000000 0.333333333333 0.333333333333 + 0.000000000000 0.333333333333 0.666666666667 + 0.000000000000 0.666666666667 0.000000000000 + 0.000000000000 0.666666666667 0.333333333333 + 0.000000000000 0.666666666667 0.666666666667 + 0.333333333333 0.000000000000 0.000000000000 + 0.333333333333 0.000000000000 0.333333333333 + 0.333333333333 0.000000000000 0.666666666667 + 0.333333333333 0.333333333333 0.000000000000 + 0.333333333333 0.333333333333 0.333333333333 + 0.333333333333 0.333333333333 0.666666666667 + 0.333333333333 0.666666666667 0.000000000000 + 0.333333333333 0.666666666667 0.333333333333 + 0.333333333333 0.666666666667 0.666666666667 + 0.666666666667 0.000000000000 0.000000000000 + 0.666666666667 0.000000000000 0.333333333333 + 0.666666666667 0.000000000000 0.666666666667 + 0.666666666667 0.333333333333 0.000000000000 + 0.666666666667 0.333333333333 0.333333333333 + 0.666666666667 0.333333333333 0.666666666667 + 0.666666666667 0.666666666667 0.000000000000 + 0.666666666667 0.666666666667 0.333333333333 + 0.666666666667 0.666666666667 0.666666666667 +end kpoints diff --git a/test-suite/tests/jobconfig b/test-suite/tests/jobconfig index 6422e752b..24c7da45b 100644 --- a/test-suite/tests/jobconfig +++ b/test-suite/tests/jobconfig @@ -104,6 +104,30 @@ program = WANNIER90_WERR_FAIL inputs_args = ('wannier.win', '') output = wannier.werr +# Test for the higher-order bvectors and bweights +[testw90_nnkpt6/] +program = WANNIER90_NNKP_OK +inputs_args = ('wannier.win', '-pp') +output = wannier.nnkp + +# Test for the higher-order bvectors and bweights, using the nearest-shells method +[testw90_nnkpt7/] +program = WANNIER90_NNKP_OK +inputs_args = ('wannier.win', '-pp') +output = wannier.nnkp + +# Test for the wannier position matrix elements and spreads using higher-order finite difference +[testw90_knbo3_higher/] +program = WANNIER90_WOUT_OK +inputs_args = ('knbo3.win', '') +output = knbo3.wout + +# Test for the spin hall conductivity using higher-order finite difference +[testpostw90_pt_shc_higher/] +program = POSTW90_SHCFERMIDAT_OK +inputs_args = ('Pt.win', '') +output = Pt-shc-fermiscan.dat + # Testing symmetry-adapted WFs, from example21, case of As with s and p [testw90_example21_As_sp] program = WANNIER90_WOUT_OK diff --git a/test-suite/tests/testpostw90_pt_shc_higher/.gitignore b/test-suite/tests/testpostw90_pt_shc_higher/.gitignore new file mode 100644 index 000000000..89f4d36c5 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_shc_higher/.gitignore @@ -0,0 +1,5 @@ +Pt-shc-fermiscan.dat +Pt.wpout +Pt.amn +Pt.mmn +Pt.spn diff --git a/test-suite/tests/testpostw90_pt_shc_higher/Makefile b/test-suite/tests/testpostw90_pt_shc_higher/Makefile new file mode 100644 index 000000000..b46d3c922 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_shc_higher/Makefile @@ -0,0 +1,24 @@ +all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) $(patsubst %.amn.bz2, %.amn, $(wildcard *.amn.bz2)) $(patsubst %.spn.bz2, %.spn, $(wildcard *.spn.bz2)) $(patsubst %.sHu.bz2, %.sHu, $(wildcard *.sHu.bz2)) $(patsubst %.sIu.bz2, %.sIu, $(wildcard *.sIu.bz2)) + +%.chk: %.chk.fmt.bz2 + $(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).chk.fmt && ../../../w90chk2chk.x -f2u $(SEEDNAME) && rm $(SEEDNAME).chk.fmt + +%.mmn: %.mmn.bz2 + $(eval SEEDNAME:=$(patsubst %.mmn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).mmn + +%.amn: %.amn.bz2 + $(eval SEEDNAME:=$(patsubst %.amn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).amn + +%.spn: %.spn.bz2 + $(eval SEEDNAME:=$(patsubst %.spn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).spn + + +.PHONY: all diff --git a/test-suite/tests/testpostw90_pt_shc_higher/Pt.amn.bz2 b/test-suite/tests/testpostw90_pt_shc_higher/Pt.amn.bz2 new file mode 120000 index 000000000..4a0a0b97f --- /dev/null +++ b/test-suite/tests/testpostw90_pt_shc_higher/Pt.amn.bz2 @@ -0,0 +1 @@ +../../checkpoints/pt_shc_higher_postw90/Pt.amn.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_pt_shc_higher/Pt.chk.fmt.bz2 b/test-suite/tests/testpostw90_pt_shc_higher/Pt.chk.fmt.bz2 new file mode 120000 index 000000000..b47f8cace --- /dev/null +++ b/test-suite/tests/testpostw90_pt_shc_higher/Pt.chk.fmt.bz2 @@ -0,0 +1 @@ +../../checkpoints/pt_shc_higher_postw90/Pt.chk.fmt.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_pt_shc_higher/Pt.eig b/test-suite/tests/testpostw90_pt_shc_higher/Pt.eig new file mode 120000 index 000000000..5de6bab7a --- /dev/null +++ b/test-suite/tests/testpostw90_pt_shc_higher/Pt.eig @@ -0,0 +1 @@ +../../checkpoints/pt_shc_higher_postw90/Pt.eig \ No newline at end of file diff --git a/test-suite/tests/testpostw90_pt_shc_higher/Pt.mmn.bz2 b/test-suite/tests/testpostw90_pt_shc_higher/Pt.mmn.bz2 new file mode 120000 index 000000000..9258ef07a --- /dev/null +++ b/test-suite/tests/testpostw90_pt_shc_higher/Pt.mmn.bz2 @@ -0,0 +1 @@ +../../checkpoints/pt_shc_higher_postw90/Pt.mmn.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_pt_shc_higher/Pt.spn.bz2 b/test-suite/tests/testpostw90_pt_shc_higher/Pt.spn.bz2 new file mode 120000 index 000000000..c41b6a3fa --- /dev/null +++ b/test-suite/tests/testpostw90_pt_shc_higher/Pt.spn.bz2 @@ -0,0 +1 @@ +../../checkpoints/pt_shc_higher_postw90/Pt.spn.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_pt_shc_higher/Pt.win b/test-suite/tests/testpostw90_pt_shc_higher/Pt.win new file mode 100644 index 000000000..168f43367 --- /dev/null +++ b/test-suite/tests/testpostw90_pt_shc_higher/Pt.win @@ -0,0 +1,63 @@ +num_bands = 24 +num_wann = 18 +higher_order_n = 2 + +begin unit_cell_cart +bohr +-3.6963 0.000 3.6963 +0.000 3.6963 3.6963 +-3.6963 3.6963 0.000 +end unit_cell_cart + +begin atoms_frac +Pt 0.000 0.000 0.000 +end atoms_frac + +spinors = true +begin projections +Pt:s;p;d +end projections + +berry = true +berry_task = eval_shc +berry_kmesh = 15 15 15 + +shc_freq_scan = false +shc_alpha = 1 +shc_beta = 2 +shc_gamma = 3 +shc_method = qiao +fermi_energy_min = 6 +fermi_energy_max = 26 +fermi_energy_step = 0.1 + +mp_grid = 3 3 3 +begin kpoints + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.333333333333 + 0.000000000000 0.000000000000 0.666666666667 + 0.000000000000 0.333333333333 0.000000000000 + 0.000000000000 0.333333333333 0.333333333333 + 0.000000000000 0.333333333333 0.666666666667 + 0.000000000000 0.666666666667 0.000000000000 + 0.000000000000 0.666666666667 0.333333333333 + 0.000000000000 0.666666666667 0.666666666667 + 0.333333333333 0.000000000000 0.000000000000 + 0.333333333333 0.000000000000 0.333333333333 + 0.333333333333 0.000000000000 0.666666666667 + 0.333333333333 0.333333333333 0.000000000000 + 0.333333333333 0.333333333333 0.333333333333 + 0.333333333333 0.333333333333 0.666666666667 + 0.333333333333 0.666666666667 0.000000000000 + 0.333333333333 0.666666666667 0.333333333333 + 0.333333333333 0.666666666667 0.666666666667 + 0.666666666667 0.000000000000 0.000000000000 + 0.666666666667 0.000000000000 0.333333333333 + 0.666666666667 0.000000000000 0.666666666667 + 0.666666666667 0.333333333333 0.000000000000 + 0.666666666667 0.333333333333 0.333333333333 + 0.666666666667 0.333333333333 0.666666666667 + 0.666666666667 0.666666666667 0.000000000000 + 0.666666666667 0.666666666667 0.333333333333 + 0.666666666667 0.666666666667 0.666666666667 +end kpoints diff --git a/test-suite/tests/testpostw90_pt_shc_higher/benchmark.out.default.inp=Pt.win b/test-suite/tests/testpostw90_pt_shc_higher/benchmark.out.default.inp=Pt.win new file mode 100644 index 000000000..b626116fe --- /dev/null +++ b/test-suite/tests/testpostw90_pt_shc_higher/benchmark.out.default.inp=Pt.win @@ -0,0 +1,202 @@ +#No. Fermi energy(eV) SHC((hbar/e)*S/cm) + 1 6.000000 0.00000000E+00 + 2 6.100000 0.00000000E+00 + 3 6.200000 0.00000000E+00 + 4 6.300000 0.00000000E+00 + 5 6.400000 0.00000000E+00 + 6 6.500000 0.00000000E+00 + 7 6.600000 0.00000000E+00 + 8 6.700000 0.00000000E+00 + 9 6.800000 0.00000000E+00 + 10 6.900000 0.00000000E+00 + 11 7.000000 0.00000000E+00 + 12 7.100000 0.00000000E+00 + 13 7.200000 0.00000000E+00 + 14 7.300000 0.00000000E+00 + 15 7.400000 0.00000000E+00 + 16 7.500000 0.00000000E+00 + 17 7.600000 0.00000000E+00 + 18 7.700000 -0.32734335E-03 + 19 7.800000 -0.32734335E-03 + 20 7.900000 -0.32734335E-03 + 21 8.000000 -0.39692767E-01 + 22 8.100000 -0.71150582E-01 + 23 8.200000 -0.71150582E-01 + 24 8.300000 -0.71150582E-01 + 25 8.400000 -0.39190876E+01 + 26 8.500000 -0.24567482E+00 + 27 8.600000 -0.24567482E+00 + 28 8.700000 -0.64323805E+00 + 29 8.800000 -0.82860489E+00 + 30 8.900000 -0.82860489E+00 + 31 9.000000 -0.82860489E+00 + 32 9.100000 -0.92692707E+00 + 33 9.200000 -0.16210295E+02 + 34 9.300000 -0.15517965E+01 + 35 9.400000 -0.26562263E+01 + 36 9.500000 -0.66003874E+01 + 37 9.600000 -0.12652506E+02 + 38 9.700000 -0.99510829E+01 + 39 9.800000 -0.54749159E+01 + 40 9.900000 -0.57378632E+01 + 41 10.000000 -0.10158144E+02 + 42 10.100000 -0.20933824E+02 + 43 10.200000 -0.28351899E+02 + 44 10.300000 -0.13928969E+02 + 45 10.400000 -0.15898212E+02 + 46 10.500000 -0.28189995E+02 + 47 10.600000 -0.38515581E+02 + 48 10.700000 -0.44560492E+02 + 49 10.800000 -0.55136555E+02 + 50 10.900000 -0.72736100E+02 + 51 11.000000 -0.11439146E+03 + 52 11.100000 -0.57559523E+02 + 53 11.200000 -0.10056052E+03 + 54 11.300000 -0.61995206E+02 + 55 11.400000 -0.10093825E+03 + 56 11.500000 -0.13890085E+03 + 57 11.600000 -0.15790677E+03 + 58 11.700000 -0.21547834E+03 + 59 11.800000 -0.16836701E+03 + 60 11.900000 -0.20115716E+03 + 61 12.000000 -0.27482710E+03 + 62 12.100000 -0.33596598E+03 + 63 12.200000 -0.34479083E+03 + 64 12.300000 -0.30252352E+03 + 65 12.400000 -0.31633979E+03 + 66 12.500000 -0.34242694E+03 + 67 12.600000 -0.40295529E+03 + 68 12.700000 -0.40920871E+03 + 69 12.800000 -0.44661009E+03 + 70 12.900000 -0.58537518E+03 + 71 13.000000 -0.61435779E+03 + 72 13.100000 -0.66678998E+03 + 73 13.200000 -0.56705482E+03 + 74 13.300000 -0.53681057E+03 + 75 13.400000 -0.43206798E+03 + 76 13.500000 -0.54175293E+03 + 77 13.600000 -0.65158010E+03 + 78 13.700000 -0.82719378E+03 + 79 13.800000 -0.96019873E+03 + 80 13.900000 -0.19652294E+04 + 81 14.000000 -0.20518278E+04 + 82 14.100000 -0.19856081E+04 + 83 14.200000 -0.18107063E+04 + 84 14.300000 -0.19103740E+04 + 85 14.400000 -0.18177112E+04 + 86 14.500000 -0.25011608E+04 + 87 14.600000 -0.26028094E+04 + 88 14.700000 -0.26189785E+04 + 89 14.800000 0.11270890E+06 + 90 14.900000 0.11271088E+06 + 91 15.000000 -0.10913734E+04 + 92 15.100000 -0.11810024E+04 + 93 15.200000 -0.11863263E+04 + 94 15.300000 -0.10450772E+04 + 95 15.400000 -0.11158943E+04 + 96 15.500000 -0.10450750E+04 + 97 15.600000 -0.18459755E+04 + 98 15.700000 -0.17811991E+04 + 99 15.800000 -0.16181939E+04 + 100 15.900000 -0.15811775E+04 + 101 16.000000 -0.15547171E+04 + 102 16.100000 -0.15401603E+04 + 103 16.200000 -0.39874225E+03 + 104 16.300000 -0.29137505E+03 + 105 16.400000 -0.19568684E+03 + 106 16.500000 -0.10093338E+03 + 107 16.600000 0.27433608E+02 + 108 16.700000 -0.27245934E+02 + 109 16.800000 0.22213735E+02 + 110 16.900000 0.34847471E+02 + 111 17.000000 0.69805402E+02 + 112 17.100000 -0.34789070E+04 + 113 17.200000 -0.31682984E+04 + 114 17.300000 -0.31076790E+04 + 115 17.400000 -0.32001468E+04 + 116 17.500000 -0.32130258E+04 + 117 17.600000 -0.38945377E+04 + 118 17.700000 0.13728821E+04 + 119 17.800000 0.12762782E+04 + 120 17.900000 0.16330502E+04 + 121 18.000000 0.14463341E+04 + 122 18.100000 0.16670308E+04 + 123 18.200000 0.18377796E+04 + 124 18.300000 0.18842120E+04 + 125 18.400000 0.19570308E+04 + 126 18.500000 0.18805214E+04 + 127 18.600000 0.17785803E+04 + 128 18.700000 0.15050749E+04 + 129 18.800000 0.16325208E+04 + 130 18.900000 0.15819954E+04 + 131 19.000000 0.15647693E+04 + 132 19.100000 0.15673475E+04 + 133 19.200000 0.15251509E+04 + 134 19.300000 0.14667942E+04 + 135 19.400000 0.15745765E+04 + 136 19.500000 0.13570986E+04 + 137 19.600000 0.12091842E+04 + 138 19.700000 0.12150069E+04 + 139 19.800000 0.12268213E+04 + 140 19.900000 0.11133355E+04 + 141 20.000000 0.84758157E+03 + 142 20.100000 0.86595901E+03 + 143 20.200000 0.98839354E+03 + 144 20.300000 0.91203814E+03 + 145 20.400000 0.87037441E+03 + 146 20.500000 0.86769889E+03 + 147 20.600000 0.90027520E+03 + 148 20.700000 0.92014376E+03 + 149 20.800000 0.89139779E+03 + 150 20.900000 0.82405299E+03 + 151 21.000000 0.68286530E+03 + 152 21.100000 0.78423074E+03 + 153 21.200000 0.70729193E+03 + 154 21.300000 0.72586619E+03 + 155 21.400000 0.77719704E+03 + 156 21.500000 0.72638220E+03 + 157 21.600000 0.72684335E+03 + 158 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24.900000 0.83810304E+03 + 191 25.000000 0.71177272E+03 + 192 25.100000 0.69348104E+03 + 193 25.200000 0.38638867E+03 + 194 25.300000 0.85957351E+03 + 195 25.400000 0.65605080E+03 + 196 25.500000 0.65064278E+03 + 197 25.600000 0.66913481E+03 + 198 25.700000 0.47287848E+03 + 199 25.800000 0.60679551E+03 + 200 25.900000 0.64201349E+03 + 201 26.000000 0.43558483E+03 diff --git a/test-suite/tests/testw90_bvec/benchmark.out.default.inp=lead.win b/test-suite/tests/testw90_bvec/benchmark.out.default.inp=lead.win index 5bf659148..f20b092ce 100644 --- a/test-suite/tests/testw90_bvec/benchmark.out.default.inp=lead.win +++ b/test-suite/tests/testw90_bvec/benchmark.out.default.inp=lead.win @@ -1,514 +1,514 @@ - written on 29Mar2022 at 16:40:07 + written on 29May2024 at 16:06:27 64 8 0.31728660875262 0.31728660875262 0.31728660875262 1.24167096930768 -0.31728660875262 -0.31728660875262 0.31728660875262 1.24167096930768 -0.31728660875262 0.31728660875262 -0.31728660875262 1.24167096930768 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0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 + -0.338477024743 0.007153139500 + -0.865000795511 0.084013151123 + 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 + 0.525834841035 -0.691940969844 + -0.183872973538 0.284268523206 + \ No newline at end of file diff --git a/test-suite/tests/testw90_knbo3_higher/Makefile b/test-suite/tests/testw90_knbo3_higher/Makefile new file mode 100644 index 000000000..df3e0ce26 --- /dev/null +++ b/test-suite/tests/testw90_knbo3_higher/Makefile @@ -0,0 +1,14 @@ +all: $(patsubst %.mmn.bz2, %.mmn, $(wildcard *.mmn.bz2)) $(patsubst %.amn.bz2, %.amn, $(wildcard *.amn.bz2)) + +%.mmn: %.mmn.bz2 + $(eval SEEDNAME:=$(patsubst %.mmn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).mmn + +%.amn: %.amn.bz2 + $(eval SEEDNAME:=$(patsubst %.amn.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).amn + + +.PHONY: all diff --git a/test-suite/tests/testw90_knbo3_higher/benchmark.out.default.inp=knbo3.win b/test-suite/tests/testw90_knbo3_higher/benchmark.out.default.inp=knbo3.win new file mode 100644 index 000000000..401ef9768 --- /dev/null +++ b/test-suite/tests/testw90_knbo3_higher/benchmark.out.default.inp=knbo3.win @@ -0,0 +1,2497 @@ + + +---------------------------------------------------+ + | | + | WANNIER90 | + | | + +---------------------------------------------------+ + | | + | Welcome to the Maximally-Localized | + | Generalized Wannier Functions code | + | http://www.wannier.org | + | | + | | + | Wannier90 Developer Group: | + | Giovanni Pizzi (Paul Scherrer Institute) | + | Valerio Vitale (University of Trieste) | + | David Vanderbilt (Rutgers University) | + | Nicola Marzari (EPFL) | + | Ivo Souza (Universidad del Pais Vasco) | + | Arash A. Mostofi (Imperial College London) | + | Jonathan R. Yates (University of Oxford) | + | | + | For the full list of Wannier90 3.x authors, | + | please check the code documentation and the | + | README on the GitHub page of the code | + | | + | | + | Please cite | + | | + | [ref] "Wannier90 as a community code: | + | new features and applications", | + | G. Pizzi et al., J. Phys. Cond. Matt. 32, | + | 165902 (2020). | + | http://doi.org/10.1088/1361-648X/ab51ff | + | | + | in any publications arising from the use of | + | this code. For the method please cite | + | | + | [ref] "Maximally Localized Generalised Wannier | + | Functions for Composite Energy Bands" | + | N. Marzari and D. Vanderbilt | + | Phys. Rev. B 56 12847 (1997) | + | | + | [ref] "Maximally Localized Wannier Functions | + | for Entangled Energy Bands" | + | I. Souza, N. Marzari and D. Vanderbilt | + | Phys. Rev. B 65 035109 (2001) | + | | + | | + | Copyright (c) 1996-2020 | + | The Wannier90 Developer Group and | + | individual contributors | + | | + | Release: 3.1.0 5th March 2020 | + | | + | This program is free software; you can | + | redistribute it and/or modify it under the terms | + | of the GNU General Public License as published by | + | the Free Software Foundation; either version 2 of | + | the License, or (at your option) any later version| + | | + | This program is distributed in the hope that it | + | will be useful, but WITHOUT ANY WARRANTY; without | + | even the implied warranty of MERCHANTABILITY or | + | FITNESS FOR A PARTICULAR PURPOSE. See the GNU | + | General Public License for more details. | + | | + | You should have received a copy of the GNU General| + | Public License along with this program; if not, | + | write to the Free Software Foundation, Inc., | + | 675 Mass Ave, Cambridge, MA 02139, USA. | + | | + +---------------------------------------------------+ + | Execution started on 23May2024 at 12:19:24 | + +---------------------------------------------------+ + + ****************************************************************************** + * -> Using CODATA 2006 constant values * + * (http://physics.nist.gov/cuu/Constants/index.html) * + * -> Using Bohr value from CODATA * + ****************************************************************************** + + + Running in serial (with parallel executable) + + ------ + SYSTEM + ------ + + Lattice Vectors (Ang) + a_1 3.998339 0.000000 0.000000 + a_2 0.000000 3.998339 0.000000 + a_3 0.000000 0.000000 4.064361 + + Unit Cell Volume: 64.97578 (Ang^3) + + Reciprocal-Space Vectors (Ang^-1) + b_1 1.571449 0.000000 0.000000 + b_2 0.000000 1.571449 0.000000 + b_3 0.000000 0.000000 1.545922 + + *----------------------------------------------------------------------------* + | Site Fractional Coordinate Cartesian Coordinate (Ang) | + +----------------------------------------------------------------------------+ + | k 1 0.50000 0.50000 0.52300 | 1.99917 1.99917 2.12566 | + | nb 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | + | o 1 0.00000 0.50000 0.04200 | 0.00000 1.99917 0.17070 | + | o 2 0.00000 0.00000 0.54000 | 0.00000 0.00000 2.19475 | + | o 3 0.50000 0.00000 0.04200 | 1.99917 0.00000 0.17070 | + *----------------------------------------------------------------------------* + ------------ + K-POINT GRID + ------------ + + Grid size = 3 x 3 x 3 Total points = 27 + + + *---------------------------------- MAIN ------------------------------------* + | Number of Wannier Functions : 15 | + | Number of Objective Wannier Functions : 15 | + | Number of input Bloch states : 15 | + | Output verbosity (1=low, 5=high) : 1 | + | Timing Level (1=low, 5=high) : 1 | + | Optimisation (0=memory, 3=speed) : 3 | + | Length Unit : Ang | + | Post-processing setup (write *.nnkp) : F | + | Using Gamma-only branch of algorithms : F | + *----------------------------------------------------------------------------* + *------------------------------- WANNIERISE ---------------------------------* + | Total number of iterations : 100 | + | Number of CG steps before reset : 5 | + | Trial step length for line search : 2.000 | + | Convergence tolerence : 0.100E-09 | + | Convergence window : 5 | + | Iterations between writing output : 1 | + | Iterations between backing up to disk : 100 | + | Write r^2_nm to file : F | + | Write xyz WF centres to file : F | + | Write on-site energies <0n|H|0n> to file : F | + | Use guiding centre to control phases : F | + | Use phases for initial projections : F | + *----------------------------------------------------------------------------* + + *---------------------------------- K-MESH ----------------------------------* + +----------------------------------------------------------------------------+ + | Distance to Nearest-Neighbour Shells | + | ------------------------------------ | + | Shell Distance (Ang^-1) Multiplicity | + | ----- ----------------- ------------ | + | 1 0.515307 2 | + | 2 0.523816 4 | + | 3 0.734796 8 | + | 4 0.740788 4 | + | 5 0.902391 8 | + | 6 1.030615 2 | + | 7 1.047633 4 | + | 8 1.156093 8 | + | 9 1.167508 8 | + | 10 1.171289 8 | + | 11 1.269226 8 | + | 12 1.279632 16 | + | 13 1.469592 8 | + | 14 1.481576 4 | + | 15 1.545922 2 | + | 16 1.560155 16 | + | 17 1.568633 8 | + | 18 1.571449 4 | + | 19 1.632256 8 | + | 20 1.653782 8 | + | 21 1.656453 8 | + | 22 1.714247 8 | + | 23 1.734756 16 | + | 24 1.804781 8 | + | 25 1.867461 8 | + | 26 1.879260 8 | + | 27 1.888647 8 | + | 28 1.939534 16 | + | 29 1.950898 16 | + | 30 1.957684 16 | + | 31 2.061229 2 | + | 32 2.095265 4 | + | 33 2.126746 8 | + | 34 2.141248 8 | + | 35 2.151546 16 | + | 36 2.157702 8 | + +----------------------------------------------------------------------------+ + | The b-vectors are chosen automatically | + | The following shells and their multiples are used: 1, 2 | + +----------------------------------------------------------------------------+ + | Shell # Nearest-Neighbours | + | ----- -------------------- | + | 1 2 | + | 2 4 | + | 2 x 1 2 | + | 2 x 2 4 | + +----------------------------------------------------------------------------+ + | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | + +----------------------------------------------------------------------------+ + | b_k Vectors (Ang^-1) and Weights (Ang^2) | + | ---------------------------------------- | + | No. b_k(x) b_k(y) b_k(z) w_b | + | --- -------------------------------- -------- | + | 1 0.000000 0.000000 0.515307 2.510592 | + | 2 0.000000 0.000000 -0.515307 2.510592 | + | 3 0.000000 0.523816 0.000000 2.429689 | + | 4 0.523816 0.000000 0.000000 2.429689 | + | 5 0.000000 -0.523816 0.000000 2.429689 | + | 6 -0.523816 0.000000 0.000000 2.429689 | + | 7 0.000000 0.000000 1.030615 -0.156912 | + | 8 0.000000 0.000000 -1.030615 -0.156912 | + | 9 0.000000 1.047633 0.000000 -0.151856 | + | 10 1.047633 0.000000 0.000000 -0.151856 | + | 11 0.000000 -1.047633 0.000000 -0.151856 | + | 12 -1.047633 0.000000 0.000000 -0.151856 | + +----------------------------------------------------------------------------+ + | b_k Directions (Ang^-1) | + | ----------------------- | + | No. x y z | + | --- -------------------------------- | + | 1 0.000000 0.000000 0.515307 | + | 2 0.000000 0.523816 0.000000 | + | 3 0.523816 0.000000 0.000000 | + | 4 0.000000 0.000000 1.030615 | + | 5 0.000000 1.047633 0.000000 | + | 6 1.047633 0.000000 0.000000 | + +----------------------------------------------------------------------------+ + + Starting a new Wannier90 calculation ... + + + Reading overlaps from knbo3.mmn : Created on 21May2024 at 11:17:26 + + Reading projections from knbo3.amn : Created on 21May2024 at 11:16:38 + + *------------------------------- WANNIERISE ---------------------------------* + +--------------------------------------------------------------------+<-- CONV + | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV + +--------------------------------------------------------------------+<-- CONV + + ------------------------------------------------------------------------------ + Initial State + WF centre and spread 1 ( 1.999169, 1.999169, 2.127102 ) 0.68729450 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128197 ) 0.68743773 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128197 ) 0.68743773 + WF centre and spread 4 ( 0.000000, 1.999169, 0.164561 ) 0.64073898 + WF centre and spread 5 ( 0.000000, 1.999169, 0.147408 ) 1.16718575 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148757 ) 1.18201734 + WF centre and spread 7 ( -0.000000, 1.999169, 0.149308 ) 1.26914129 + WF centre and spread 8 ( -0.000000, -0.000000, 2.229980 ) 0.65039372 + WF centre and spread 9 ( -0.000000, 0.000000, 2.295707 ) 1.21098488 + WF centre and spread 10 ( 0.000000, 0.000000, 2.355424 ) 1.15014573 + WF centre and spread 11 ( 0.000000, 0.000000, 2.355424 ) 1.15014573 + WF centre and spread 12 ( 1.999169, 0.000000, 0.164561 ) 0.64073898 + WF centre and spread 13 ( 1.999169, -0.000000, 0.147408 ) 1.16718575 + WF centre and spread 14 ( 1.999169, -0.000000, 0.149308 ) 1.26914129 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148757 ) 1.18201734 + Sum of centres and spreads ( 13.994186, 13.994186, 16.840101 ) 14.74200673 + + 0 0.147E+02 0.0000000000 14.7420067306 0.00 <-- CONV + O_D= 0.0112580 O_OD= 2.9884328 O_TOT= 14.7420067 <-- SPRD + ------------------------------------------------------------------------------ + Cycle: 1 + WF centre and spread 1 ( 1.999169, 1.999169, 2.127024 ) 0.68884803 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128207 ) 0.68891693 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128207 ) 0.68891693 + WF centre and spread 4 ( 0.000000, 1.999169, 0.164860 ) 0.63887402 + WF centre and spread 5 ( 0.000000, 1.999169, 0.146080 ) 1.16345533 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148751 ) 1.17867193 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148599 ) 1.26610225 + WF centre and spread 8 ( -0.000000, -0.000000, 2.228667 ) 0.64822510 + WF centre and spread 9 ( -0.000000, 0.000000, 2.298704 ) 1.20686758 + WF centre and spread 10 ( 0.000000, 0.000000, 2.357453 ) 1.14430228 + WF centre and spread 11 ( 0.000000, 0.000000, 2.357453 ) 1.14430228 + WF centre and spread 12 ( 1.999169, 0.000000, 0.164860 ) 0.63887402 + WF centre and spread 13 ( 1.999169, -0.000000, 0.146080 ) 1.16345533 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148599 ) 1.26610225 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148751 ) 1.17867193 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842294 ) 14.70458619 + + 1 -0.374E-01 0.2844363120 14.7045861915 0.02 <-- CONV + O_D= 0.0058037 O_OD= 2.9564666 O_TOT= 14.7045862 <-- SPRD + Delta: O_D= -0.5454316E-02 O_OD= -0.3196622E-01 O_TOT= -0.3742054E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 2 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126983 ) 0.69045321 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128217 ) 0.69040766 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128217 ) 0.69040766 + WF centre and spread 4 ( 0.000000, 1.999169, 0.165233 ) 0.63814789 + WF centre and spread 5 ( 0.000000, 1.999169, 0.144707 ) 1.16167548 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148770 ) 1.17674968 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148332 ) 1.26581884 + WF centre and spread 8 ( -0.000000, -0.000000, 2.226582 ) 0.64720596 + WF centre and spread 9 ( -0.000000, 0.000000, 2.302127 ) 1.20668532 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358520 ) 1.14194135 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358520 ) 1.14194135 + WF centre and spread 12 ( 1.999169, 0.000000, 0.165233 ) 0.63814789 + WF centre and spread 13 ( 1.999169, -0.000000, 0.144707 ) 1.16167548 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148332 ) 1.26581884 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148770 ) 1.17674968 + Sum of centres and spreads ( 13.994186, 13.994186, 16.843251 ) 14.69382630 + + 2 -0.108E-01 0.1542711456 14.6938263017 0.03 <-- CONV + O_D= 0.0047313 O_OD= 2.9467792 O_TOT= 14.6938263 <-- SPRD + Delta: O_D= -0.1072476E-02 O_OD= -0.9687414E-02 O_TOT= -0.1075989E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 3 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126973 ) 0.69090219 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128220 ) 0.69083320 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128220 ) 0.69083320 + WF centre and spread 4 ( 0.000000, 1.999169, 0.165515 ) 0.63796426 + WF centre and spread 5 ( 0.000000, 1.999169, 0.144121 ) 1.16133354 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148779 ) 1.17626304 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148286 ) 1.26606462 + WF centre and spread 8 ( -0.000000, -0.000000, 2.224854 ) 0.64678951 + WF centre and spread 9 ( -0.000000, 0.000000, 2.304334 ) 1.20667754 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358742 ) 1.14132032 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358742 ) 1.14132032 + WF centre and spread 12 ( 1.999169, 0.000000, 0.165515 ) 0.63796426 + WF centre and spread 13 ( 1.999169, -0.000000, 0.144121 ) 1.16133354 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148286 ) 1.26606462 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148779 ) 1.17626304 + Sum of centres and spreads ( 13.994186, 13.994186, 16.843486 ) 14.69192723 + + 3 -0.190E-02 0.0771352987 14.6919272253 0.05 <-- CONV + O_D= 0.0043882 O_OD= 2.9452232 O_TOT= 14.6919272 <-- SPRD + Delta: O_D= -0.3430816E-03 O_OD= -0.1555995E-02 O_TOT= -0.1899076E-02 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 4 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126972 ) 0.69106655 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128220 ) 0.69100256 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128220 ) 0.69100256 + WF centre and spread 4 ( 0.000000, 1.999169, 0.165869 ) 0.63785103 + WF centre and spread 5 ( 0.000000, 1.999169, 0.143621 ) 1.16128380 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148781 ) 1.17613551 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148256 ) 1.26631032 + WF centre and spread 8 ( -0.000000, -0.000000, 2.222679 ) 0.64637870 + WF centre and spread 9 ( -0.000000, 0.000000, 2.306721 ) 1.20677582 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358837 ) 1.14099152 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358837 ) 1.14099152 + WF centre and spread 12 ( 1.999169, 0.000000, 0.165869 ) 0.63785103 + WF centre and spread 13 ( 1.999169, -0.000000, 0.143621 ) 1.16128380 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148256 ) 1.26631032 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148781 ) 1.17613551 + Sum of centres and spreads ( 13.994186, 13.994186, 16.843539 ) 14.69137053 + + 4 -0.557E-03 0.0387581006 14.6913705294 0.06 <-- CONV + O_D= 0.0042781 O_OD= 2.9447765 O_TOT= 14.6913705 <-- SPRD + Delta: O_D= -0.1100547E-03 O_OD= -0.4466412E-03 O_TOT= -0.5566960E-03 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 5 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126975 ) 0.69121897 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128221 ) 0.69117756 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128221 ) 0.69117756 + WF centre and spread 4 ( 0.000000, 1.999169, 0.166812 ) 0.63771226 + WF centre and spread 5 ( 0.000000, 1.999169, 0.142496 ) 1.16136453 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148779 ) 1.17606670 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148179 ) 1.26662300 + WF centre and spread 8 ( -0.000000, -0.000000, 2.216972 ) 0.64540456 + WF centre and spread 9 ( -0.000000, 0.000000, 2.312684 ) 1.20704118 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358973 ) 1.14057140 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358973 ) 1.14057140 + WF centre and spread 12 ( 1.999169, 0.000000, 0.166812 ) 0.63771226 + WF centre and spread 13 ( 1.999169, -0.000000, 0.142496 ) 1.16136453 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148179 ) 1.26662300 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148779 ) 1.17606670 + Sum of centres and spreads ( 13.994186, 13.994186, 16.843552 ) 14.69069560 + + 5 -0.675E-03 0.0324348864 14.6906956004 0.08 <-- CONV + O_D= 0.0044417 O_OD= 2.9439381 O_TOT= 14.6906956 <-- SPRD + Delta: O_D= 0.1635476E-03 O_OD= -0.8384766E-03 O_TOT= -0.6749290E-03 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 6 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126996 ) 0.69172748 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128223 ) 0.69179244 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128223 ) 0.69179244 + WF centre and spread 4 ( 0.000000, 1.999169, 0.173200 ) 0.63758638 + WF centre and spread 5 ( 0.000000, 1.999169, 0.135451 ) 1.16222603 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148778 ) 1.17611713 + WF centre and spread 7 ( -0.000000, 1.999169, 0.147784 ) 1.26774262 + WF centre and spread 8 ( -0.000000, -0.000000, 2.178590 ) 0.63894400 + WF centre and spread 9 ( -0.000000, 0.000000, 2.352223 ) 1.20626431 + WF centre and spread 10 ( 0.000000, 0.000000, 2.359456 ) 1.13967417 + WF centre and spread 11 ( 0.000000, 0.000000, 2.359456 ) 1.13967417 + WF centre and spread 12 ( 1.999169, -0.000000, 0.173200 ) 0.63758638 + WF centre and spread 13 ( 1.999169, -0.000000, 0.135451 ) 1.16222603 + WF centre and spread 14 ( 1.999169, -0.000000, 0.147784 ) 1.26774262 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148778 ) 1.17611713 + Sum of centres and spreads ( 13.994186, 13.994186, 16.843592 ) 14.68721334 + + 6 -0.348E-02 0.0463445694 14.6872133397 0.09 <-- CONV + O_D= 0.0064648 O_OD= 2.9384327 O_TOT= 14.6872133 <-- SPRD + Delta: O_D= 0.2023138E-02 O_OD= -0.5505399E-02 O_TOT= -0.3482261E-02 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 7 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126985 ) 0.69146488 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128221 ) 0.69150367 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128221 ) 0.69150367 + WF centre and spread 4 ( 0.000000, 1.999169, 0.173640 ) 0.63746733 + WF centre and spread 5 ( 0.000000, 1.999169, 0.135222 ) 1.16191266 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148784 ) 1.17604331 + WF centre and spread 7 ( -0.000000, 1.999169, 0.147919 ) 1.26709632 + WF centre and spread 8 ( -0.000000, -0.000000, 2.175941 ) 0.63797741 + WF centre and spread 9 ( -0.000000, 0.000000, 2.354741 ) 1.20528597 + WF centre and spread 10 ( 0.000000, 0.000000, 2.359256 ) 1.13954170 + WF centre and spread 11 ( 0.000000, 0.000000, 2.359256 ) 1.13954170 + WF centre and spread 12 ( 1.999169, -0.000000, 0.173640 ) 0.63746733 + WF centre and spread 13 ( 1.999169, -0.000000, 0.135222 ) 1.16191266 + WF centre and spread 14 ( 1.999169, -0.000000, 0.147919 ) 1.26709632 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148784 ) 1.17604331 + Sum of centres and spreads ( 13.994186, 13.994186, 16.843749 ) 14.68185824 + + 7 -0.536E-02 0.1420985763 14.6818582381 0.11 <-- CONV + O_D= 0.0050338 O_OD= 2.9345085 O_TOT= 14.6818582 <-- SPRD + Delta: O_D= -0.1430965E-02 O_OD= -0.3924137E-02 O_TOT= -0.5355102E-02 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 8 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126972 ) 0.69114048 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128218 ) 0.69111701 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128218 ) 0.69111701 + WF centre and spread 4 ( 0.000000, 1.999169, 0.174586 ) 0.63754432 + WF centre and spread 5 ( 0.000000, 1.999169, 0.134652 ) 1.16156196 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148790 ) 1.17612004 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148117 ) 1.26638491 + WF centre and spread 8 ( -0.000000, -0.000000, 2.169858 ) 0.63649158 + WF centre and spread 9 ( -0.000000, 0.000000, 2.360589 ) 1.20413764 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358952 ) 1.14052938 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358952 ) 1.14052938 + WF centre and spread 12 ( 1.999169, -0.000000, 0.174586 ) 0.63754432 + WF centre and spread 13 ( 1.999169, -0.000000, 0.134652 ) 1.16156196 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148117 ) 1.26638491 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148790 ) 1.17612004 + Sum of centres and spreads ( 13.994186, 13.994186, 16.844048 ) 14.67828494 + + 8 -0.357E-02 0.0927907005 14.6782849428 0.13 <-- CONV + O_D= 0.0049837 O_OD= 2.9309854 O_TOT= 14.6782849 <-- SPRD + Delta: O_D= -0.5017355E-04 O_OD= -0.3523122E-02 O_TOT= -0.3573295E-02 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 9 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126966 ) 0.69083279 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128216 ) 0.69071796 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128216 ) 0.69071796 + WF centre and spread 4 ( 0.000000, 1.999169, 0.176459 ) 0.63791702 + WF centre and spread 5 ( 0.000000, 1.999169, 0.133279 ) 1.16102849 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148785 ) 1.17632047 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148290 ) 1.26570242 + WF centre and spread 8 ( -0.000000, -0.000000, 2.156762 ) 0.63385875 + WF centre and spread 9 ( -0.000000, 0.000000, 2.373355 ) 1.20221544 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358661 ) 1.14211311 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358661 ) 1.14211311 + WF centre and spread 12 ( 1.999169, -0.000000, 0.176459 ) 0.63791702 + WF centre and spread 13 ( 1.999169, -0.000000, 0.133279 ) 1.16102849 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148290 ) 1.26570242 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148785 ) 1.17632047 + Sum of centres and spreads ( 13.994186, 13.994186, 16.844461 ) 14.67450591 + + 9 -0.378E-02 0.0792657384 14.6745059121 0.14 <-- CONV + O_D= 0.0056515 O_OD= 2.9265386 O_TOT= 14.6745059 <-- SPRD + Delta: O_D= 0.6678104E-03 O_OD= -0.4446841E-02 O_TOT= -0.3779031E-02 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 10 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126960 ) 0.69043255 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128195 ) 0.69009222 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128195 ) 0.69009222 + WF centre and spread 4 ( 0.000000, 1.999169, 0.184123 ) 0.64000395 + WF centre and spread 5 ( 0.000000, 1.999169, 0.126785 ) 1.15979885 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148766 ) 1.17729782 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148628 ) 1.26549121 + WF centre and spread 8 ( -0.000000, -0.000000, 2.100630 ) 0.62258203 + WF centre and spread 9 ( -0.000000, 0.000000, 2.428719 ) 1.18870305 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358032 ) 1.14765486 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358032 ) 1.14765486 + WF centre and spread 12 ( 1.999169, -0.000000, 0.184123 ) 0.64000395 + WF centre and spread 13 ( 1.999169, -0.000000, 0.126785 ) 1.15979885 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148628 ) 1.26549121 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148766 ) 1.17729782 + Sum of centres and spreads ( 13.994186, 13.994186, 16.845368 ) 14.66239545 + + 10 -0.121E-01 0.1031899938 14.6623954455 0.16 <-- CONV + O_D= 0.0087777 O_OD= 2.9113019 O_TOT= 14.6623954 <-- SPRD + Delta: O_D= 0.3126227E-02 O_OD= -0.1523669E-01 O_TOT= -0.1211047E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 11 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126961 ) 0.69035577 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128198 ) 0.69013340 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128198 ) 0.69013340 + WF centre and spread 4 ( 0.000000, 1.999169, 0.184625 ) 0.63877007 + WF centre and spread 5 ( 0.000000, 1.999169, 0.125917 ) 1.15966225 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148775 ) 1.17690474 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148593 ) 1.26562793 + WF centre and spread 8 ( -0.000000, -0.000000, 2.095839 ) 0.61990831 + WF centre and spread 9 ( -0.000000, 0.000000, 2.433742 ) 1.18576948 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358104 ) 1.14463280 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358104 ) 1.14463280 + WF centre and spread 12 ( 1.999169, -0.000000, 0.184625 ) 0.63877007 + WF centre and spread 13 ( 1.999169, -0.000000, 0.125917 ) 1.15966225 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148593 ) 1.26562793 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148775 ) 1.17690474 + Sum of centres and spreads ( 13.994186, 13.994186, 16.844965 ) 14.64749595 + + 11 -0.149E-01 0.2311061012 14.6474959529 0.18 <-- CONV + O_D= 0.0062470 O_OD= 2.8989331 O_TOT= 14.6474960 <-- SPRD + Delta: O_D= -0.2530703E-02 O_OD= -0.1236879E-01 O_TOT= -0.1489949E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 12 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126974 ) 0.69079423 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128209 ) 0.69074248 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128209 ) 0.69074248 + WF centre and spread 4 ( 0.000000, 1.999169, 0.185980 ) 0.63756395 + WF centre and spread 5 ( 0.000000, 1.999169, 0.123729 ) 1.16033997 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148793 ) 1.17659824 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148411 ) 1.26689808 + WF centre and spread 8 ( -0.000000, -0.000000, 2.082866 ) 0.61607162 + WF centre and spread 9 ( -0.000000, 0.000000, 2.447427 ) 1.18006844 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358424 ) 1.14191094 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358424 ) 1.14191094 + WF centre and spread 12 ( 1.999169, -0.000000, 0.185980 ) 0.63756395 + WF centre and spread 13 ( 1.999169, -0.000000, 0.123729 ) 1.16033997 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148411 ) 1.26689808 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148793 ) 1.17659824 + Sum of centres and spreads ( 13.994186, 13.994186, 16.844360 ) 14.63504159 + + 12 -0.125E-01 0.1579698196 14.6350415943 0.19 <-- CONV + O_D= 0.0063007 O_OD= 2.8864250 O_TOT= 14.6350416 <-- SPRD + Delta: O_D= 0.5371140E-04 O_OD= -0.1250807E-01 O_TOT= -0.1245436E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 13 + WF centre and spread 1 ( 1.999169, 1.999169, 2.127000 ) 0.69187285 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128218 ) 0.69197103 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128218 ) 0.69197103 + WF centre and spread 4 ( 0.000000, 1.999169, 0.188678 ) 0.63749645 + WF centre and spread 5 ( 0.000000, 1.999169, 0.119876 ) 1.16162087 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148805 ) 1.17614461 + WF centre and spread 7 ( -0.000000, 1.999169, 0.147893 ) 1.26797832 + WF centre and spread 8 ( -0.000000, -0.000000, 2.057714 ) 0.61108407 + WF centre and spread 9 ( -0.000000, 0.000000, 2.474170 ) 1.16964155 + WF centre and spread 10 ( 0.000000, 0.000000, 2.359244 ) 1.13895202 + WF centre and spread 11 ( 0.000000, 0.000000, 2.359244 ) 1.13895202 + WF centre and spread 12 ( 1.999169, -0.000000, 0.188678 ) 0.63749645 + WF centre and spread 13 ( 1.999169, -0.000000, 0.119876 ) 1.16162087 + WF centre and spread 14 ( 1.999169, -0.000000, 0.147893 ) 1.26797832 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148805 ) 1.17614461 + Sum of centres and spreads ( 13.994186, 13.994186, 16.844310 ) 14.62092508 + + 13 -0.141E-01 0.1596057584 14.6209250773 0.21 <-- CONV + O_D= 0.0065622 O_OD= 2.8720470 O_TOT= 14.6209251 <-- SPRD + Delta: O_D= 0.2614734E-03 O_OD= -0.1437799E-01 O_TOT= -0.1411652E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 14 + WF centre and spread 1 ( 1.999169, 1.999169, 2.127000 ) 0.69412621 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128209 ) 0.69434871 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128209 ) 0.69434871 + WF centre and spread 4 ( 0.000000, 1.999169, 0.195563 ) 0.63964055 + WF centre and spread 5 ( 0.000000, 1.999169, 0.111195 ) 1.16406432 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148822 ) 1.17576457 + WF centre and spread 7 ( -0.000000, 1.999169, 0.146813 ) 1.26960886 + WF centre and spread 8 ( -0.000000, -0.000000, 1.998129 ) 0.59970203 + WF centre and spread 9 ( -0.000000, -0.000000, 2.537540 ) 1.13632309 + WF centre and spread 10 ( 0.000000, 0.000000, 2.360934 ) 1.13909079 + WF centre and spread 11 ( 0.000000, 0.000000, 2.360934 ) 1.13909079 + WF centre and spread 12 ( 1.999169, -0.000000, 0.195563 ) 0.63964055 + WF centre and spread 13 ( 1.999169, -0.000000, 0.111195 ) 1.16406432 + WF centre and spread 14 ( 1.999169, -0.000000, 0.146813 ) 1.26960886 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148822 ) 1.17576457 + Sum of centres and spreads ( 13.994186, 13.994186, 16.845740 ) 14.59518694 + + 14 -0.257E-01 0.1892472015 14.5951869427 0.23 <-- CONV + O_D= 0.0115947 O_OD= 2.8412764 O_TOT= 14.5951869 <-- SPRD + Delta: O_D= 0.5032503E-02 O_OD= -0.3077064E-01 O_TOT= -0.2573813E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 15 + WF centre and spread 1 ( 1.999169, 1.999169, 2.117520 ) 0.83738032 + WF centre and spread 2 ( 1.999169, 1.999169, 2.123899 ) 0.83989009 + WF centre and spread 3 ( 1.999169, 1.999169, 2.123899 ) 0.83989009 + WF centre and spread 4 ( 0.000000, 1.999169, 0.378347 ) 0.96947949 + WF centre and spread 5 ( 0.000000, 1.999169, -0.151356 ) 1.41953926 + WF centre and spread 6 ( -0.000000, 1.999169, 0.152942 ) 1.26917250 + WF centre and spread 7 ( 0.000000, 1.999169, 0.110047 ) 1.58286732 + WF centre and spread 8 ( -0.000000, 0.000000, 2.776286 ) 1.05030991 + WF centre and spread 9 ( -0.000000, -0.000000, 1.906334 ) 1.25470673 + WF centre and spread 10 ( 0.000000, 0.000000, 2.414497 ) 1.57501194 + WF centre and spread 11 ( 0.000000, 0.000000, 2.414497 ) 1.57501194 + WF centre and spread 12 ( 1.999169, -0.000000, 0.378347 ) 0.96947949 + WF centre and spread 13 ( 1.999169, -0.000000, -0.151356 ) 1.41953926 + WF centre and spread 14 ( 1.999169, -0.000000, 0.110047 ) 1.58286732 + WF centre and spread 15 ( 1.999169, 0.000000, 0.152942 ) 1.26917250 + Sum of centres and spreads ( 13.994186, 13.994186, 16.856893 ) 18.45431816 + + 15 0.386E+01 0.3146974927 18.4543181609 0.24 <-- CONV + O_D= 0.3834815 O_OD= 6.3285208 O_TOT= 18.4543182 <-- SPRD + Delta: O_D= 0.3718868E+00 O_OD= 0.3487244E+01 O_TOT= 0.3859131E+01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 16 + WF centre and spread 1 ( 1.999169, 1.999169, 2.123196 ) 0.74831864 + WF centre and spread 2 ( 1.999169, 1.999169, 2.126005 ) 0.74059079 + WF centre and spread 3 ( 1.999169, 1.999169, 2.126005 ) 0.74059079 + WF centre and spread 4 ( 0.000000, 1.999169, 0.400505 ) 0.74999745 + WF centre and spread 5 ( 0.000000, 1.999169, -0.133880 ) 1.18602742 + WF centre and spread 6 ( -0.000000, 1.999169, 0.150899 ) 1.18750271 + WF centre and spread 7 ( -0.000000, 1.999169, 0.128393 ) 1.34862650 + WF centre and spread 8 ( -0.000000, 0.000000, 2.742812 ) 0.84909451 + WF centre and spread 9 ( -0.000000, -0.000000, 1.853393 ) 0.97896236 + WF centre and spread 10 ( 0.000000, 0.000000, 2.390689 ) 1.25338178 + WF centre and spread 11 ( 0.000000, 0.000000, 2.390689 ) 1.25338178 + WF centre and spread 12 ( 1.999169, -0.000000, 0.400505 ) 0.74999745 + WF centre and spread 13 ( 1.999169, -0.000000, -0.133880 ) 1.18602742 + WF centre and spread 14 ( 1.999169, -0.000000, 0.128393 ) 1.34862650 + WF centre and spread 15 ( 1.999169, 0.000000, 0.150899 ) 1.18750271 + Sum of centres and spreads ( 13.994186, 13.994186, 16.844625 ) 15.50862883 + + 16 -0.295E+01 2.8870561982 15.5086288259 0.26 <-- CONV + O_D= 0.1146652 O_OD= 3.6516477 O_TOT= 15.5086288 <-- SPRD + Delta: O_D= -0.2688163E+00 O_OD= -0.2676873E+01 O_TOT= -0.2945689E+01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 17 + WF centre and spread 1 ( 1.999169, 1.999169, 2.125950 ) 0.72484756 + WF centre and spread 2 ( 1.999169, 1.999169, 2.127667 ) 0.71097345 + WF centre and spread 3 ( 1.999169, 1.999169, 2.127667 ) 0.71097345 + WF centre and spread 4 ( 0.000000, 1.999169, 0.411006 ) 0.67030091 + WF centre and spread 5 ( 0.000000, 1.999169, -0.119618 ) 1.08723276 + WF centre and spread 6 ( -0.000000, 1.999169, 0.149520 ) 1.18541796 + WF centre and spread 7 ( -0.000000, 1.999169, 0.142118 ) 1.30398464 + WF centre and spread 8 ( -0.000000, 0.000000, 2.715161 ) 0.77131276 + WF centre and spread 9 ( -0.000000, -0.000000, 1.833387 ) 0.86062178 + WF centre and spread 10 ( 0.000000, 0.000000, 2.371122 ) 1.17367815 + WF centre and spread 11 ( 0.000000, 0.000000, 2.371122 ) 1.17367815 + WF centre and spread 12 ( 1.999169, -0.000000, 0.411006 ) 0.67030091 + WF centre and spread 13 ( 1.999169, -0.000000, -0.119618 ) 1.08723276 + WF centre and spread 14 ( 1.999169, -0.000000, 0.142118 ) 1.30398464 + WF centre and spread 15 ( 1.999169, 0.000000, 0.149520 ) 1.18541796 + Sum of centres and spreads ( 13.994186, 13.994186, 16.838130 ) 14.61995784 + + 17 -0.889E+00 1.6415404161 14.6199578427 0.28 <-- CONV + O_D= 0.0322765 O_OD= 2.8453655 O_TOT= 14.6199578 <-- SPRD + Delta: O_D= -0.8238872E-01 O_OD= -0.8062823E+00 O_TOT= -0.8886710E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 18 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126923 ) 0.69877534 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128156 ) 0.69354558 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128156 ) 0.69354558 + WF centre and spread 4 ( 0.000000, 1.999169, 0.415873 ) 0.65404963 + WF centre and spread 5 ( 0.000000, 1.999169, -0.112267 ) 1.03074782 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148937 ) 1.17755223 + WF centre and spread 7 ( -0.000000, 1.999169, 0.145758 ) 1.27694484 + WF centre and spread 8 ( -0.000000, 0.000000, 2.702646 ) 0.72008688 + WF centre and spread 9 ( -0.000000, -0.000000, 1.829150 ) 0.82198051 + WF centre and spread 10 ( 0.000000, 0.000000, 2.362347 ) 1.14631145 + WF centre and spread 11 ( 0.000000, 0.000000, 2.362347 ) 1.14631145 + WF centre and spread 12 ( 1.999169, -0.000000, 0.415873 ) 0.65404963 + WF centre and spread 13 ( 1.999169, -0.000000, -0.112267 ) 1.03074782 + WF centre and spread 14 ( 1.999169, -0.000000, 0.145758 ) 1.27694484 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148937 ) 1.17755223 + Sum of centres and spreads ( 13.994186, 13.994186, 16.836325 ) 14.19914584 + + 18 -0.421E+00 1.1574319338 14.1991458383 0.29 <-- CONV + O_D= 0.0207020 O_OD= 2.4361280 O_TOT= 14.1991458 <-- SPRD + Delta: O_D= -0.1157448E-01 O_OD= -0.4092375E+00 O_TOT= -0.4208120E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 19 + WF centre and spread 1 ( 1.999169, 1.999169, 2.127004 ) 0.69197480 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128177 ) 0.69041646 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128177 ) 0.69041646 + WF centre and spread 4 ( 0.000000, 1.999169, 0.419030 ) 0.65368295 + WF centre and spread 5 ( 0.000000, 1.999169, -0.112449 ) 1.01588112 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148806 ) 1.17669449 + WF centre and spread 7 ( -0.000000, 1.999169, 0.146300 ) 1.26982965 + WF centre and spread 8 ( -0.000000, 0.000000, 2.702314 ) 0.70826812 + WF centre and spread 9 ( -0.000000, -0.000000, 1.826070 ) 0.80837425 + WF centre and spread 10 ( 0.000000, 0.000000, 2.360457 ) 1.14011264 + WF centre and spread 11 ( 0.000000, 0.000000, 2.360457 ) 1.14011264 + WF centre and spread 12 ( 1.999169, -0.000000, 0.419030 ) 0.65368295 + WF centre and spread 13 ( 1.999169, -0.000000, -0.112449 ) 1.01588112 + WF centre and spread 14 ( 1.999169, -0.000000, 0.146300 ) 1.26982965 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148806 ) 1.17669449 + Sum of centres and spreads ( 13.994186, 13.994186, 16.836029 ) 14.10185178 + + 19 -0.973E-01 0.6093347860 14.1018517804 0.31 <-- CONV + O_D= 0.0082803 O_OD= 2.3512556 O_TOT= 14.1018518 <-- SPRD + Delta: O_D= -0.1242167E-01 O_OD= -0.8487239E-01 O_TOT= -0.9729406E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 20 + WF centre and spread 1 ( 1.999169, 1.999169, 2.127010 ) 0.69097372 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128181 ) 0.69018055 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128181 ) 0.69018055 + WF centre and spread 4 ( 0.000000, 1.999169, 0.423262 ) 0.65374847 + WF centre and spread 5 ( 0.000000, 1.999169, -0.115202 ) 1.00704952 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148769 ) 1.17701352 + WF centre and spread 7 ( -0.000000, 1.999169, 0.147113 ) 1.26730887 + WF centre and spread 8 ( -0.000000, 0.000000, 2.704879 ) 0.70789358 + WF centre and spread 9 ( -0.000000, -0.000000, 1.820792 ) 0.79552695 + WF centre and spread 10 ( 0.000000, 0.000000, 2.359431 ) 1.14184098 + WF centre and spread 11 ( 0.000000, 0.000000, 2.359431 ) 1.14184098 + WF centre and spread 12 ( 1.999169, -0.000000, 0.423262 ) 0.65374847 + WF centre and spread 13 ( 1.999169, -0.000000, -0.115202 ) 1.00704952 + WF centre and spread 14 ( 1.999169, -0.000000, 0.147113 ) 1.26730887 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148769 ) 1.17701352 + Sum of centres and spreads ( 13.994186, 13.994186, 16.835788 ) 14.06867806 + + 20 -0.332E-01 0.3077438702 14.0686780606 0.32 <-- CONV + O_D= 0.0069203 O_OD= 2.3194419 O_TOT= 14.0686781 <-- SPRD + Delta: O_D= -0.1360002E-02 O_OD= -0.3181372E-01 O_TOT= -0.3317372E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 21 + WF centre and spread 1 ( 1.999169, 1.999169, 2.127000 ) 0.69070090 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128207 ) 0.69035461 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128207 ) 0.69035461 + WF centre and spread 4 ( 0.000000, 1.999169, 0.431693 ) 0.65659051 + WF centre and spread 5 ( 0.000000, 1.999169, -0.122287 ) 0.99401495 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148792 ) 1.17720473 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148391 ) 1.26501782 + WF centre and spread 8 ( -0.000000, 0.000000, 2.711508 ) 0.71641798 + WF centre and spread 9 ( -0.000000, -0.000000, 1.811346 ) 0.77419113 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358185 ) 1.14425142 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358185 ) 1.14425142 + WF centre and spread 12 ( 1.999169, -0.000000, 0.431693 ) 0.65659051 + WF centre and spread 13 ( 1.999169, -0.000000, -0.122287 ) 0.99401495 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148391 ) 1.26501782 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148792 ) 1.17720473 + Sum of centres and spreads ( 13.994186, 13.994186, 16.835817 ) 14.03617807 + + 21 -0.325E-01 0.2375202701 14.0361780717 0.34 <-- CONV + O_D= 0.0063512 O_OD= 2.2875110 O_TOT= 14.0361781 <-- SPRD + Delta: O_D= -0.5691022E-03 O_OD= -0.3193089E-01 O_TOT= -0.3249999E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 22 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126997 ) 0.69070274 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128211 ) 0.69042064 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128211 ) 0.69042064 + WF centre and spread 4 ( 0.000000, 1.999169, 0.433483 ) 0.65657849 + WF centre and spread 5 ( 0.000000, 1.999169, -0.124288 ) 0.99106177 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148792 ) 1.17683101 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148358 ) 1.26521685 + WF centre and spread 8 ( -0.000000, 0.000000, 2.713393 ) 0.71649304 + WF centre and spread 9 ( -0.000000, -0.000000, 1.809744 ) 0.76883266 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358364 ) 1.14273088 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358364 ) 1.14273088 + WF centre and spread 12 ( 1.999169, -0.000000, 0.433483 ) 0.65657849 + WF centre and spread 13 ( 1.999169, -0.000000, -0.124288 ) 0.99106177 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148358 ) 1.26521685 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148792 ) 1.17683101 + Sum of centres and spreads ( 13.994186, 13.994186, 16.835971 ) 14.02170771 + + 22 -0.145E-01 0.2438215228 14.0217077140 0.36 <-- CONV + O_D= 0.0049666 O_OD= 2.2744252 O_TOT= 14.0217077 <-- SPRD + Delta: O_D= -0.1384589E-02 O_OD= -0.1308577E-01 O_TOT= -0.1447036E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 23 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126994 ) 0.69188494 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128224 ) 0.69116624 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128224 ) 0.69116624 + WF centre and spread 4 ( 0.000000, 1.999169, 0.441396 ) 0.65990873 + WF centre and spread 5 ( 0.000000, 1.999169, -0.133110 ) 0.98081290 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148810 ) 1.17635228 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148211 ) 1.26699699 + WF centre and spread 8 ( -0.000000, 0.000000, 2.720957 ) 0.72356348 + WF centre and spread 9 ( -0.000000, -0.000000, 1.803326 ) 0.75065088 + WF centre and spread 10 ( 0.000000, 0.000000, 2.359187 ) 1.14110699 + WF centre and spread 11 ( 0.000000, 0.000000, 2.359187 ) 1.14110699 + WF centre and spread 12 ( 1.999169, -0.000000, 0.441396 ) 0.65990873 + WF centre and spread 13 ( 1.999169, -0.000000, -0.133110 ) 0.98081290 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148211 ) 1.26699699 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148810 ) 1.17635228 + Sum of centres and spreads ( 13.994186, 13.994186, 16.836712 ) 13.99878756 + + 23 -0.229E-01 0.1767334468 13.9987875566 0.37 <-- CONV + O_D= 0.0070439 O_OD= 2.2494278 O_TOT= 13.9987876 <-- SPRD + Delta: O_D= 0.2077243E-02 O_OD= -0.2499740E-01 O_TOT= -0.2292016E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 24 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126957 ) 0.69382911 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128213 ) 0.69237073 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128213 ) 0.69237073 + WF centre and spread 4 ( 0.000000, 1.999169, 0.456396 ) 0.66924882 + WF centre and spread 5 ( 0.000000, 1.999169, -0.149584 ) 0.96027350 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148852 ) 1.17582366 + WF centre and spread 7 ( -0.000000, 1.999169, 0.147931 ) 1.26923408 + WF centre and spread 8 ( -0.000000, 0.000000, 2.732843 ) 0.74117418 + WF centre and spread 9 ( -0.000000, -0.000000, 1.793518 ) 0.71870634 + WF centre and spread 10 ( 0.000000, 0.000000, 2.360672 ) 1.13848330 + WF centre and spread 11 ( 0.000000, 0.000000, 2.360672 ) 1.13848330 + WF centre and spread 12 ( 1.999169, -0.000000, 0.456396 ) 0.66924882 + WF centre and spread 13 ( 1.999169, -0.000000, -0.149584 ) 0.96027350 + WF centre and spread 14 ( 1.999169, -0.000000, 0.147931 ) 1.26923408 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148852 ) 1.17582366 + Sum of centres and spreads ( 13.994186, 13.994186, 16.838277 ) 13.96457780 + + 24 -0.342E-01 0.2347002015 13.9645777966 0.39 <-- CONV + O_D= 0.0091013 O_OD= 2.2131607 O_TOT= 13.9645778 <-- SPRD + Delta: O_D= 0.2057381E-02 O_OD= -0.3626714E-01 O_TOT= -0.3420976E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 25 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126875 ) 0.69691736 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128154 ) 0.69424079 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128154 ) 0.69424079 + WF centre and spread 4 ( 0.000000, 1.999169, 0.483446 ) 0.69320351 + WF centre and spread 5 ( 0.000000, 1.999169, -0.178470 ) 0.90928138 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148888 ) 1.17500795 + WF centre and spread 7 ( -0.000000, 1.999169, 0.147346 ) 1.26997880 + WF centre and spread 8 ( -0.000000, 0.000000, 2.746016 ) 0.78784957 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784423 ) 0.65577512 + WF centre and spread 10 ( 0.000000, 0.000000, 2.362783 ) 1.13834024 + WF centre and spread 11 ( 0.000000, 0.000000, 2.362783 ) 1.13834024 + WF centre and spread 12 ( 1.999169, -0.000000, 0.483446 ) 0.69320351 + WF centre and spread 13 ( 1.999169, -0.000000, -0.178470 ) 0.90928138 + WF centre and spread 14 ( 1.999169, -0.000000, 0.147346 ) 1.26997880 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148888 ) 1.17500795 + Sum of centres and spreads ( 13.994186, 13.994186, 16.841607 ) 13.90064740 + + 25 -0.639E-01 0.3014944333 13.9006473999 0.40 <-- CONV + O_D= 0.0098297 O_OD= 2.1485018 O_TOT= 13.9006474 <-- SPRD + Delta: O_D= 0.7284827E-03 O_OD= -0.6465888E-01 O_TOT= -0.6393040E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 26 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126814 ) 0.69531900 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128136 ) 0.69435273 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128136 ) 0.69435273 + WF centre and spread 4 ( 0.000000, 1.999169, 0.496924 ) 0.71447708 + WF centre and spread 5 ( 0.000000, 1.999169, -0.191972 ) 0.86855336 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148890 ) 1.17462753 + WF centre and spread 7 ( -0.000000, 1.999169, 0.147082 ) 1.26874007 + WF centre and spread 8 ( -0.000000, 0.000000, 2.744692 ) 0.82441992 + WF centre and spread 9 ( -0.000000, -0.000000, 1.788242 ) 0.62183433 + WF centre and spread 10 ( 0.000000, 0.000000, 2.363013 ) 1.13700484 + WF centre and spread 11 ( 0.000000, 0.000000, 2.363013 ) 1.13700484 + WF centre and spread 12 ( 1.999169, -0.000000, 0.496924 ) 0.71447708 + WF centre and spread 13 ( 1.999169, -0.000000, -0.191972 ) 0.86855336 + WF centre and spread 14 ( 1.999169, -0.000000, 0.147082 ) 1.26874007 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148890 ) 1.17462753 + Sum of centres and spreads ( 13.994186, 13.994186, 16.843895 ) 13.85708447 + + 26 -0.436E-01 0.3698464173 13.8570844700 0.42 <-- CONV + O_D= 0.0060194 O_OD= 2.1087492 O_TOT= 13.8570845 <-- SPRD + Delta: O_D= -0.3810318E-02 O_OD= -0.3975261E-01 O_TOT= -0.4356293E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 27 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126878 ) 0.69340179 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128174 ) 0.69301789 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128174 ) 0.69301789 + WF centre and spread 4 ( 0.000000, 1.999169, 0.501707 ) 0.72794813 + WF centre and spread 5 ( 0.000000, 1.999169, -0.195445 ) 0.84295454 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148851 ) 1.17488116 + WF centre and spread 7 ( -0.000000, 1.999169, 0.147252 ) 1.26737029 + WF centre and spread 8 ( -0.000000, 0.000000, 2.740303 ) 0.84360695 + WF centre and spread 9 ( -0.000000, -0.000000, 1.793271 ) 0.60851384 + WF centre and spread 10 ( 0.000000, 0.000000, 2.361678 ) 1.13804238 + WF centre and spread 11 ( 0.000000, 0.000000, 2.361678 ) 1.13804238 + WF centre and spread 12 ( 1.999169, -0.000000, 0.501707 ) 0.72794813 + WF centre and spread 13 ( 1.999169, -0.000000, -0.195445 ) 0.84295454 + WF centre and spread 14 ( 1.999169, -0.000000, 0.147252 ) 1.26737029 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148851 ) 1.17488116 + Sum of centres and spreads ( 13.994186, 13.994186, 16.844888 ) 13.83395138 + + 27 -0.231E-01 0.2595378711 13.8339513844 0.44 <-- CONV + O_D= 0.0074236 O_OD= 2.0842119 O_TOT= 13.8339514 <-- SPRD + Delta: O_D= 0.1404164E-02 O_OD= -0.2453725E-01 O_TOT= -0.2313309E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 28 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126928 ) 0.69241607 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128204 ) 0.69214795 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128204 ) 0.69214795 + WF centre and spread 4 ( 0.000000, 1.999169, 0.501966 ) 0.72937578 + WF centre and spread 5 ( 0.000000, 1.999169, -0.194655 ) 0.83834243 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148830 ) 1.17544505 + WF centre and spread 7 ( -0.000000, 1.999169, 0.147544 ) 1.26699087 + WF centre and spread 8 ( -0.000000, 0.000000, 2.740177 ) 0.83996798 + WF centre and spread 9 ( -0.000000, -0.000000, 1.792589 ) 0.60928859 + WF centre and spread 10 ( 0.000000, 0.000000, 2.360637 ) 1.13841914 + WF centre and spread 11 ( 0.000000, 0.000000, 2.360637 ) 1.13841914 + WF centre and spread 12 ( 1.999169, -0.000000, 0.501966 ) 0.72937578 + WF centre and spread 13 ( 1.999169, -0.000000, -0.194655 ) 0.83834243 + WF centre and spread 14 ( 1.999169, -0.000000, 0.147544 ) 1.26699087 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148830 ) 1.17544505 + Sum of centres and spreads ( 13.994186, 13.994186, 16.844748 ) 13.82311506 + + 28 -0.108E-01 0.1645489216 13.8231150650 0.45 <-- CONV + O_D= 0.0061829 O_OD= 2.0746163 O_TOT= 13.8231151 <-- SPRD + Delta: O_D= -0.1240730E-02 O_OD= -0.9595589E-02 O_TOT= -0.1083632E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 29 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126972 ) 0.69116522 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128220 ) 0.69106831 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128220 ) 0.69106831 + WF centre and spread 4 ( 0.000000, 1.999169, 0.502433 ) 0.73201301 + WF centre and spread 5 ( 0.000000, 1.999169, -0.193712 ) 0.83257874 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148795 ) 1.17620363 + WF centre and spread 7 ( -0.000000, 1.999169, 0.147914 ) 1.26654995 + WF centre and spread 8 ( -0.000000, 0.000000, 2.740122 ) 0.83454434 + WF centre and spread 9 ( -0.000000, -0.000000, 1.791336 ) 0.61181343 + WF centre and spread 10 ( 0.000000, 0.000000, 2.359276 ) 1.14031637 + WF centre and spread 11 ( 0.000000, 0.000000, 2.359276 ) 1.14031637 + WF centre and spread 12 ( 1.999169, -0.000000, 0.502433 ) 0.73201301 + WF centre and spread 13 ( 1.999169, -0.000000, -0.193712 ) 0.83257874 + WF centre and spread 14 ( 1.999169, -0.000000, 0.147914 ) 1.26654995 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148795 ) 1.17620363 + Sum of centres and spreads ( 13.994186, 13.994186, 16.844283 ) 13.81498300 + + 29 -0.813E-02 0.1342351169 13.8149830012 0.47 <-- CONV + O_D= 0.0066031 O_OD= 2.0660641 O_TOT= 13.8149830 <-- SPRD + Delta: O_D= 0.4202075E-03 O_OD= -0.8552271E-02 O_TOT= -0.8132064E-02 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 30 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126982 ) 0.69059951 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128214 ) 0.69059151 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128214 ) 0.69059151 + WF centre and spread 4 ( 0.000000, 1.999169, 0.502828 ) 0.73417060 + WF centre and spread 5 ( 0.000000, 1.999169, -0.193406 ) 0.82922960 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148783 ) 1.17657556 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148090 ) 1.26621822 + WF centre and spread 8 ( -0.000000, 0.000000, 2.740326 ) 0.82983957 + WF centre and spread 9 ( -0.000000, -0.000000, 1.790211 ) 0.61412378 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358632 ) 1.14150227 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358632 ) 1.14150227 + WF centre and spread 12 ( 1.999169, -0.000000, 0.502828 ) 0.73417060 + WF centre and spread 13 ( 1.999169, -0.000000, -0.193406 ) 0.82922960 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148090 ) 1.26621822 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148783 ) 1.17657556 + Sum of centres and spreads ( 13.994186, 13.994186, 16.843801 ) 13.81113839 + + 30 -0.384E-02 0.1059049520 13.8111383893 0.48 <-- CONV + O_D= 0.0062200 O_OD= 2.0626025 O_TOT= 13.8111384 <-- SPRD + Delta: O_D= -0.3830456E-03 O_OD= -0.3461566E-02 O_TOT= -0.3844612E-02 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 31 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126985 ) 0.69044576 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128209 ) 0.69046517 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128209 ) 0.69046517 + WF centre and spread 4 ( 0.000000, 1.999169, 0.503327 ) 0.73678572 + WF centre and spread 5 ( 0.000000, 1.999169, -0.193548 ) 0.82617696 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148783 ) 1.17667141 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148172 ) 1.26580375 + WF centre and spread 8 ( -0.000000, -0.000000, 2.740916 ) 0.82410157 + WF centre and spread 9 ( -0.000000, -0.000000, 1.788824 ) 0.61765339 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358384 ) 1.14222377 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358384 ) 1.14222377 + WF centre and spread 12 ( 1.999169, -0.000000, 0.503327 ) 0.73678572 + WF centre and spread 13 ( 1.999169, -0.000000, -0.193548 ) 0.82617696 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148172 ) 1.26580375 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148783 ) 1.17667141 + Sum of centres and spreads ( 13.994186, 13.994186, 16.843381 ) 13.80845428 + + 31 -0.268E-02 0.0724851288 13.8084542788 0.50 <-- CONV + O_D= 0.0060944 O_OD= 2.0600440 O_TOT= 13.8084543 <-- SPRD + Delta: O_D= -0.1256257E-03 O_OD= -0.2558485E-02 O_TOT= -0.2684110E-02 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 32 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126987 ) 0.69054273 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128209 ) 0.69054381 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128209 ) 0.69054381 + WF centre and spread 4 ( 0.000000, 1.999169, 0.504230 ) 0.74171938 + WF centre and spread 5 ( 0.000000, 1.999169, -0.194223 ) 0.82075381 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148787 ) 1.17648630 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148222 ) 1.26537988 + WF centre and spread 8 ( -0.000000, -0.000000, 2.742107 ) 0.81317618 + WF centre and spread 9 ( -0.000000, -0.000000, 1.786668 ) 0.62589015 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358350 ) 1.14253453 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358350 ) 1.14253453 + WF centre and spread 12 ( 1.999169, -0.000000, 0.504230 ) 0.74171938 + WF centre and spread 13 ( 1.999169, -0.000000, -0.194223 ) 0.82075381 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148222 ) 1.26537988 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148787 ) 1.17648630 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842913 ) 13.80444449 + + 32 -0.401E-02 0.0803754880 13.8044444855 0.52 <-- CONV + O_D= 0.0068435 O_OD= 2.0552851 O_TOT= 13.8044445 <-- SPRD + Delta: O_D= 0.7491429E-03 O_OD= -0.4758936E-02 O_TOT= -0.4009793E-02 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 33 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126982 ) 0.69117518 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128218 ) 0.69102776 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128218 ) 0.69102776 + WF centre and spread 4 ( 0.000000, 1.999169, 0.505509 ) 0.75065337 + WF centre and spread 5 ( 0.000000, 1.999169, -0.195688 ) 0.81058278 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148800 ) 1.17605075 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148193 ) 1.26568281 + WF centre and spread 8 ( -0.000000, -0.000000, 2.743460 ) 0.79383521 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784657 ) 0.64205447 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358724 ) 1.14154002 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358724 ) 1.14154002 + WF centre and spread 12 ( 1.999169, -0.000000, 0.505509 ) 0.75065337 + WF centre and spread 13 ( 1.999169, -0.000000, -0.195688 ) 0.81058278 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148193 ) 1.26568281 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148800 ) 1.17605075 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842610 ) 13.79813984 + + 33 -0.630E-02 0.0863265873 13.7981398405 0.53 <-- CONV + O_D= 0.0061395 O_OD= 2.0496845 O_TOT= 13.7981398 <-- SPRD + Delta: O_D= -0.7040334E-03 O_OD= -0.5600612E-02 O_TOT= -0.6304645E-02 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 34 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126980 ) 0.69107718 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128217 ) 0.69100613 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128217 ) 0.69100613 + WF centre and spread 4 ( 0.000000, 1.999169, 0.505521 ) 0.75071961 + WF centre and spread 5 ( 0.000000, 1.999169, -0.195778 ) 0.81002902 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148798 ) 1.17604636 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148180 ) 1.26576969 + WF centre and spread 8 ( -0.000000, -0.000000, 2.743570 ) 0.79326483 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784658 ) 0.64207891 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358753 ) 1.14125678 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358753 ) 1.14125678 + WF centre and spread 12 ( 1.999169, -0.000000, 0.505521 ) 0.75071961 + WF centre and spread 13 ( 1.999169, -0.000000, -0.195778 ) 0.81002902 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148180 ) 1.26576969 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148798 ) 1.17604636 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842591 ) 13.79607610 + + 34 -0.206E-02 0.1044076753 13.7960760963 0.55 <-- CONV + O_D= 0.0058679 O_OD= 2.0478923 O_TOT= 13.7960761 <-- SPRD + Delta: O_D= -0.2715800E-03 O_OD= -0.1792164E-02 O_TOT= -0.2063744E-02 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 35 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126980 ) 0.69104562 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128218 ) 0.69099986 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128218 ) 0.69099986 + WF centre and spread 4 ( 0.000000, 1.999169, 0.505561 ) 0.75109047 + WF centre and spread 5 ( 0.000000, 1.999169, -0.195964 ) 0.80924754 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148795 ) 1.17611223 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148145 ) 1.26601161 + WF centre and spread 8 ( -0.000000, -0.000000, 2.743784 ) 0.79277397 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784669 ) 0.64261374 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358815 ) 1.14099075 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358815 ) 1.14099075 + WF centre and spread 12 ( 1.999169, -0.000000, 0.505561 ) 0.75109047 + WF centre and spread 13 ( 1.999169, -0.000000, -0.195964 ) 0.80924754 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148145 ) 1.26601161 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148795 ) 1.17611223 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842573 ) 13.79533825 + + 35 -0.738E-03 0.0448091056 13.7953382514 0.56 <-- CONV + O_D= 0.0057374 O_OD= 2.0472850 O_TOT= 13.7953383 <-- SPRD + Delta: O_D= -0.1305293E-03 O_OD= -0.6073156E-03 O_TOT= -0.7378449E-03 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 36 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126979 ) 0.69102229 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69098122 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69098122 + WF centre and spread 4 ( 0.000000, 1.999169, 0.505629 ) 0.75162771 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196164 ) 0.80848250 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148791 ) 1.17616937 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148104 ) 1.26616125 + WF centre and spread 8 ( -0.000000, -0.000000, 2.743997 ) 0.79234067 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784682 ) 0.64324550 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358888 ) 1.14076851 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358888 ) 1.14076851 + WF centre and spread 12 ( 1.999169, -0.000000, 0.505629 ) 0.75162771 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196164 ) 0.80848250 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148104 ) 1.26616125 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148791 ) 1.17616937 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842592 ) 13.79498959 + + 36 -0.349E-03 0.0306746737 13.7949895892 0.58 <-- CONV + O_D= 0.0057418 O_OD= 2.0469319 O_TOT= 13.7949896 <-- SPRD + Delta: O_D= 0.4419394E-05 O_OD= -0.3530816E-03 O_TOT= -0.3486622E-03 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 37 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126976 ) 0.69100520 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128220 ) 0.69095453 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128220 ) 0.69095453 + WF centre and spread 4 ( 0.000000, 1.999169, 0.505738 ) 0.75254637 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196406 ) 0.80744636 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148788 ) 1.17621170 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148055 ) 1.26618738 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744237 ) 0.79182649 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784688 ) 0.64405724 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358978 ) 1.14056261 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358978 ) 1.14056261 + WF centre and spread 12 ( 1.999169, -0.000000, 0.505738 ) 0.75254637 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196406 ) 0.80744636 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148055 ) 1.26618738 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148788 ) 1.17621170 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842649 ) 13.79470683 + + 37 -0.283E-03 0.0244955690 13.7947068293 0.59 <-- CONV + O_D= 0.0057178 O_OD= 2.0466731 O_TOT= 13.7947068 <-- SPRD + Delta: O_D= -0.2397882E-04 O_OD= -0.2587811E-03 O_TOT= -0.2827599E-03 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 38 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126975 ) 0.69100261 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128221 ) 0.69093368 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128221 ) 0.69093368 + WF centre and spread 4 ( 0.000000, 1.999169, 0.505890 ) 0.75420792 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196677 ) 0.80574906 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148788 ) 1.17621807 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148000 ) 1.26606638 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744484 ) 0.79108890 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784667 ) 0.64512515 + WF centre and spread 10 ( 0.000000, 0.000000, 2.359072 ) 1.14041259 + WF centre and spread 11 ( 0.000000, 0.000000, 2.359072 ) 1.14041259 + WF centre and spread 12 ( 1.999169, -0.000000, 0.505890 ) 0.75420792 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196677 ) 0.80574906 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148000 ) 1.26606638 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148788 ) 1.17621807 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842711 ) 13.79439206 + + 38 -0.315E-03 0.0230376841 13.7943920645 0.61 <-- CONV + O_D= 0.0056871 O_OD= 2.0463890 O_TOT= 13.7943921 <-- SPRD + Delta: O_D= -0.3069525E-04 O_OD= -0.2840696E-03 O_TOT= -0.3147648E-03 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 39 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126975 ) 0.69100870 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128220 ) 0.69093019 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128220 ) 0.69093019 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506040 ) 0.75638479 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196871 ) 0.80351370 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148788 ) 1.17619171 + WF centre and spread 7 ( -0.000000, 1.999169, 0.147959 ) 1.26593422 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744624 ) 0.79022747 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784614 ) 0.64617024 + WF centre and spread 10 ( 0.000000, 0.000000, 2.359125 ) 1.14037886 + WF centre and spread 11 ( 0.000000, 0.000000, 2.359125 ) 1.14037886 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506040 ) 0.75638479 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196871 ) 0.80351370 + WF centre and spread 14 ( 1.999169, -0.000000, 0.147959 ) 1.26593422 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148788 ) 1.17619171 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842734 ) 13.79407335 + + 39 -0.319E-03 0.0259366797 13.7940733513 0.62 <-- CONV + O_D= 0.0057115 O_OD= 2.0460459 O_TOT= 13.7940734 <-- SPRD + Delta: O_D= 0.2439412E-04 O_OD= -0.3431073E-03 O_TOT= -0.3187131E-03 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 40 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126976 ) 0.69101579 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128220 ) 0.69094064 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128220 ) 0.69094064 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506057 ) 0.75665969 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196816 ) 0.80311454 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17618648 + WF centre and spread 7 ( -0.000000, 1.999169, 0.147982 ) 1.26599272 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744520 ) 0.79012407 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784594 ) 0.64605719 + WF centre and spread 10 ( 0.000000, 0.000000, 2.359084 ) 1.14044886 + WF centre and spread 11 ( 0.000000, 0.000000, 2.359084 ) 1.14044886 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506057 ) 0.75665969 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196816 ) 0.80311454 + WF centre and spread 14 ( 1.999169, -0.000000, 0.147982 ) 1.26599272 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17618648 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842718 ) 13.79388294 + + 40 -0.190E-03 0.0248659240 13.7938829436 0.64 <-- CONV + O_D= 0.0056847 O_OD= 2.0458823 O_TOT= 13.7938829 <-- SPRD + Delta: O_D= -0.2678568E-04 O_OD= -0.1636220E-03 O_TOT= -0.1904077E-03 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 41 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101959 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096141 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096141 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506094 ) 0.75730748 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196709 ) 0.80227287 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148790 ) 1.17617404 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148029 ) 1.26608668 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744307 ) 0.78992992 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784556 ) 0.64589521 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358996 ) 1.14062216 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358996 ) 1.14062216 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506094 ) 0.75730748 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196709 ) 0.80227287 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148029 ) 1.26608668 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148790 ) 1.17617404 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842680 ) 13.79369400 + + 41 -0.189E-03 0.0211006843 13.7936940013 0.66 <-- CONV + O_D= 0.0057107 O_OD= 2.0456674 O_TOT= 13.7936940 <-- SPRD + Delta: O_D= 0.2592278E-04 O_OD= -0.2148651E-03 O_TOT= -0.1889423E-03 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 42 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126978 ) 0.69102363 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69097639 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69097639 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506134 ) 0.75802928 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196637 ) 0.80146090 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148791 ) 1.17615833 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148067 ) 1.26609023 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744138 ) 0.78974610 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784533 ) 0.64586047 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358923 ) 1.14076155 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358923 ) 1.14076155 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506134 ) 0.75802928 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196637 ) 0.80146090 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148067 ) 1.26609023 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148791 ) 1.17615833 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842645 ) 13.79358359 + + 42 -0.110E-03 0.0157805412 13.7935835874 0.67 <-- CONV + O_D= 0.0057195 O_OD= 2.0455482 O_TOT= 13.7935836 <-- SPRD + Delta: O_D= 0.8804818E-05 O_OD= -0.1192187E-03 O_TOT= -0.1104139E-03 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 43 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126978 ) 0.69102493 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69098501 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69098501 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506188 ) 0.75899415 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196602 ) 0.80045605 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148792 ) 1.17614262 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148097 ) 1.26603272 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744002 ) 0.78954341 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784524 ) 0.64595275 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358865 ) 1.14087084 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358865 ) 1.14087084 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506188 ) 0.75899415 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196602 ) 0.80045605 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148097 ) 1.26603272 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148792 ) 1.17614262 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842623 ) 13.79348385 + + 43 -0.997E-04 0.0142118647 13.7934838533 0.69 <-- CONV + O_D= 0.0057152 O_OD= 2.0454528 O_TOT= 13.7934839 <-- SPRD + Delta: O_D= -0.4300166E-05 O_OD= -0.9543394E-04 O_TOT= -0.9973411E-04 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 44 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126978 ) 0.69102272 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69098390 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69098390 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506262 ) 0.76039214 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196622 ) 0.79902883 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148791 ) 1.17613777 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148115 ) 1.26596608 + WF centre and spread 8 ( -0.000000, -0.000000, 2.743918 ) 0.78925071 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784531 ) 0.64623763 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358839 ) 1.14091996 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358839 ) 1.14091996 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506262 ) 0.76039214 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196622 ) 0.79902883 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148115 ) 1.26596608 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148791 ) 1.17613777 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842634 ) 13.79336841 + + 44 -0.115E-03 0.0143314767 13.7933684070 0.70 <-- CONV + O_D= 0.0057366 O_OD= 2.0453159 O_TOT= 13.7933684 <-- SPRD + Delta: O_D= 0.2140071E-04 O_OD= -0.1368470E-03 O_TOT= -0.1154463E-03 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 45 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101793 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128220 ) 0.69097133 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128220 ) 0.69097133 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506356 ) 0.76256544 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196717 ) 0.79679322 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17615232 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148116 ) 1.26595940 + WF centre and spread 8 ( -0.000000, -0.000000, 2.743916 ) 0.78875031 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784550 ) 0.64681846 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358855 ) 1.14086987 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358855 ) 1.14086987 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506356 ) 0.76256544 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196717 ) 0.79679322 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148116 ) 1.26595940 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17615232 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842680 ) 13.79320989 + + 45 -0.159E-03 0.0158330145 13.7932098928 0.72 <-- CONV + O_D= 0.0057349 O_OD= 2.0451591 O_TOT= 13.7932099 <-- SPRD + Delta: O_D= -0.1684160E-05 O_OD= -0.1568301E-03 O_TOT= -0.1585143E-03 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 46 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101672 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096955 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096955 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506356 ) 0.76262027 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196740 ) 0.79670566 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17615398 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148108 ) 1.26599351 + WF centre and spread 8 ( -0.000000, -0.000000, 2.743953 ) 0.78870303 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784543 ) 0.64684488 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358868 ) 1.14083125 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358868 ) 1.14083125 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506356 ) 0.76262027 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196740 ) 0.79670566 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148108 ) 1.26599351 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17615398 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842673 ) 13.79311306 + + 46 -0.968E-04 0.0212208541 13.7931130592 0.73 <-- CONV + O_D= 0.0057136 O_OD= 2.0450836 O_TOT= 13.7931131 <-- SPRD + Delta: O_D= -0.2131697E-04 O_OD= -0.7551665E-04 O_TOT= -0.9683362E-04 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 47 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101705 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096713 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096713 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506357 ) 0.76274565 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196780 ) 0.79654839 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17615919 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148093 ) 1.26604753 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744023 ) 0.78865456 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784533 ) 0.64691008 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358894 ) 1.14077592 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358894 ) 1.14077592 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506357 ) 0.76274565 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196780 ) 0.79654839 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148093 ) 1.26604753 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17615919 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842676 ) 13.79306929 + + 47 -0.438E-04 0.0109791994 13.7930692936 0.75 <-- CONV + O_D= 0.0057023 O_OD= 2.0450511 O_TOT= 13.7930693 <-- SPRD + Delta: O_D= -0.1125049E-04 O_OD= -0.3251502E-04 O_TOT= -0.4376551E-04 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 48 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101787 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096431 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096431 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506361 ) 0.76294824 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196828 ) 0.79633173 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616410 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148074 ) 1.26608070 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744109 ) 0.78861999 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784522 ) 0.64699732 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358928 ) 1.14071421 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358928 ) 1.14071421 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506361 ) 0.76294824 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196828 ) 0.79633173 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148074 ) 1.26608070 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616410 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842695 ) 13.79304174 + + 48 -0.276E-04 0.0080034540 13.7930417404 0.76 <-- CONV + O_D= 0.0056997 O_OD= 2.0450262 O_TOT= 13.7930417 <-- SPRD + Delta: O_D= -0.2640716E-05 O_OD= -0.2491257E-04 O_TOT= -0.2755328E-04 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 49 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101857 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096277 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096277 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506369 ) 0.76324768 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196871 ) 0.79604038 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616553 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148054 ) 1.26606878 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744191 ) 0.78860224 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784513 ) 0.64709589 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358958 ) 1.14066660 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358958 ) 1.14066660 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506369 ) 0.76324768 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196871 ) 0.79604038 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148054 ) 1.26606878 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616553 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842720 ) 13.79302017 + + 49 -0.216E-04 0.0068207098 13.7930201710 0.78 <-- CONV + O_D= 0.0056945 O_OD= 2.0450097 O_TOT= 13.7930202 <-- SPRD + Delta: O_D= -0.5131156E-05 O_OD= -0.1643822E-04 O_TOT= -0.2156938E-04 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 50 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101905 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096403 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096403 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506381 ) 0.76373283 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196903 ) 0.79556925 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616281 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148037 ) 1.26601499 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744260 ) 0.78858757 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784505 ) 0.64720691 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358977 ) 1.14064818 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358977 ) 1.14064818 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506381 ) 0.76373283 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196903 ) 0.79556925 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148037 ) 1.26601499 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616281 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842743 ) 13.79299771 + + 50 -0.225E-04 0.0062932745 13.7929977151 0.80 <-- CONV + O_D= 0.0056910 O_OD= 2.0449908 O_TOT= 13.7929977 <-- SPRD + Delta: O_D= -0.3553006E-05 O_OD= -0.1890291E-04 O_TOT= -0.2245592E-04 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 51 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101843 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096623 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096623 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506391 ) 0.76422236 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196911 ) 0.79506535 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616021 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148031 ) 1.26598097 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744283 ) 0.78857364 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784503 ) 0.64727130 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358977 ) 1.14066325 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358977 ) 1.14066325 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506391 ) 0.76422236 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196911 ) 0.79506535 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148031 ) 1.26598097 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616021 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842755 ) 13.79298012 + + 51 -0.176E-04 0.0066841096 13.7929801211 0.81 <-- CONV + O_D= 0.0056936 O_OD= 2.0449706 O_TOT= 13.7929801 <-- SPRD + Delta: O_D= 0.2615512E-05 O_OD= -0.2020946E-04 O_TOT= -0.1759394E-04 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 52 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101831 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096612 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096612 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506394 ) 0.76429903 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196898 ) 0.79495836 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616178 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148038 ) 1.26600559 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744253 ) 0.78856504 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784506 ) 0.64723926 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358966 ) 1.14068115 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358966 ) 1.14068115 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506394 ) 0.76429903 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196898 ) 0.79495836 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148038 ) 1.26600559 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616178 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842751 ) 13.79296668 + + 52 -0.134E-04 0.0065569411 13.7929666833 0.83 <-- CONV + O_D= 0.0056929 O_OD= 2.0449579 O_TOT= 13.7929667 <-- SPRD + Delta: O_D= -0.7217433E-06 O_OD= -0.1271604E-04 O_TOT= -0.1343779E-04 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 53 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101748 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096606 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096606 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506400 ) 0.76447914 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196872 ) 0.79473133 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616415 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148052 ) 1.26604450 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744193 ) 0.78854750 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784511 ) 0.64717946 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358942 ) 1.14071933 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358942 ) 1.14071933 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506400 ) 0.76447914 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196872 ) 0.79473133 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148052 ) 1.26604450 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616415 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842741 ) 13.79295345 + + 53 -0.132E-04 0.0055542765 13.7929534500 0.84 <-- CONV + O_D= 0.0056974 O_OD= 2.0449401 O_TOT= 13.7929535 <-- SPRD + Delta: O_D= 0.4550833E-05 O_OD= -0.1778412E-04 O_TOT= -0.1323329E-04 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 54 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101707 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096630 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096630 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506407 ) 0.76470766 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196849 ) 0.79448791 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616393 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148064 ) 1.26605588 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744137 ) 0.78853069 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784516 ) 0.64713109 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358921 ) 1.14075106 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358921 ) 1.14075106 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506407 ) 0.76470766 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196849 ) 0.79448791 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148064 ) 1.26605588 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616393 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842732 ) 13.79294433 + + 54 -0.912E-05 0.0044485587 13.7929443323 0.86 <-- CONV + O_D= 0.0056999 O_OD= 2.0449286 O_TOT= 13.7929443 <-- SPRD + Delta: O_D= 0.2451486E-05 O_OD= -0.1156921E-04 O_TOT= -0.9117724E-05 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 55 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101695 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096629 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096629 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506415 ) 0.76501349 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196834 ) 0.79419536 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616105 + WF centre and spread 7 ( -0.000000, 1.999169, 0.148075 ) 1.26604431 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744092 ) 0.78852185 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784520 ) 0.64709687 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358907 ) 1.14076965 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358907 ) 1.14076965 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506415 ) 0.76501349 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196834 ) 0.79419536 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148075 ) 1.26604431 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616105 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842730 ) 13.79293595 + + 55 -0.838E-05 0.0040682658 13.7929359550 0.87 <-- CONV + O_D= 0.0057002 O_OD= 2.0449199 O_TOT= 13.7929360 <-- SPRD + Delta: O_D= 0.2791718E-06 O_OD= -0.8656449E-05 O_TOT= -0.8377277E-05 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 56 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101710 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096576 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096576 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506424 ) 0.76540431 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196832 ) 0.79383010 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17615783 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148080 ) 1.26602661 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744070 ) 0.78851776 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784523 ) 0.64708790 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358904 ) 1.14076766 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358904 ) 1.14076766 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506424 ) 0.76540431 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196832 ) 0.79383010 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148080 ) 1.26602661 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17615783 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842738 ) 13.79292731 + + 56 -0.864E-05 0.0040520260 13.7929273132 0.89 <-- CONV + O_D= 0.0057015 O_OD= 2.0449099 O_TOT= 13.7929273 <-- SPRD + Delta: O_D= 0.1321299E-05 O_OD= -0.9963182E-05 O_TOT= -0.8641883E-05 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 57 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101760 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096500 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096500 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506434 ) 0.76596402 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196845 ) 0.79329138 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17615677 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148080 ) 1.26601934 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744077 ) 0.78850256 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784523 ) 0.64711620 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358914 ) 1.14074347 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358914 ) 1.14074347 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506434 ) 0.76596402 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196845 ) 0.79329138 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148080 ) 1.26601934 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17615677 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842755 ) 13.79291631 + + 57 -0.110E-04 0.0043210774 13.7929163117 0.90 <-- CONV + O_D= 0.0056999 O_OD= 2.0449006 O_TOT= 13.7929163 <-- SPRD + Delta: O_D= -0.1625322E-05 O_OD= -0.9376131E-05 O_TOT= -0.1100145E-04 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 58 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101751 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096530 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096530 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506433 ) 0.76597947 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196850 ) 0.79326336 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17615814 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148077 ) 1.26602793 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744088 ) 0.78849484 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784521 ) 0.64712872 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358916 ) 1.14073972 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358916 ) 1.14073972 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506433 ) 0.76597947 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196850 ) 0.79326336 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148077 ) 1.26602793 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17615814 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842754 ) 13.79290891 + + 58 -0.740E-05 0.0058265623 13.7929089143 0.92 <-- CONV + O_D= 0.0056977 O_OD= 2.0448953 O_TOT= 13.7929089 <-- SPRD + Delta: O_D= -0.2124884E-05 O_OD= -0.5272560E-05 O_TOT= -0.7397444E-05 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 59 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101753 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096579 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096579 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506432 ) 0.76601515 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196858 ) 0.79320803 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616049 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148072 ) 1.26604108 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744110 ) 0.78848678 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784518 ) 0.64715290 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358921 ) 1.14073358 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358921 ) 1.14073358 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506432 ) 0.76601515 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196858 ) 0.79320803 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148072 ) 1.26604108 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616049 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842756 ) 13.79290543 + + 59 -0.348E-05 0.0030426173 13.7929054337 0.94 <-- CONV + O_D= 0.0056965 O_OD= 2.0448931 O_TOT= 13.7929054 <-- SPRD + Delta: O_D= -0.1279884E-05 O_OD= -0.2200660E-05 O_TOT= -0.3480544E-05 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 60 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101754 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096619 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096619 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506432 ) 0.76607591 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196868 ) 0.79312973 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616244 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148065 ) 1.26604856 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744139 ) 0.78848409 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784515 ) 0.64718268 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358929 ) 1.14072653 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358929 ) 1.14072653 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506432 ) 0.76607591 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196868 ) 0.79312973 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148065 ) 1.26604856 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616244 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842761 ) 13.79290303 + + 60 -0.241E-05 0.0023515484 13.7929030269 0.95 <-- CONV + O_D= 0.0056961 O_OD= 2.0448911 O_TOT= 13.7929030 <-- SPRD + Delta: O_D= -0.3795010E-06 O_OD= -0.2027310E-05 O_TOT= -0.2406811E-05 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 61 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101753 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096637 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096637 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506432 ) 0.76616633 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196876 ) 0.79303203 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616291 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148058 ) 1.26604266 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744165 ) 0.78848654 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784512 ) 0.64721086 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358935 ) 1.14072281 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358935 ) 1.14072281 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506432 ) 0.76616633 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196876 ) 0.79303203 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148058 ) 1.26604266 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616291 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842769 ) 13.79290114 + + 61 -0.189E-05 0.0020061186 13.7929011402 0.97 <-- CONV + O_D= 0.0056956 O_OD= 2.0448896 O_TOT= 13.7929011 <-- SPRD + Delta: O_D= -0.4540891E-06 O_OD= -0.1432600E-05 O_TOT= -0.1886689E-05 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 62 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101747 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096648 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096648 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506433 ) 0.76630307 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196881 ) 0.79289628 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616200 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148053 ) 1.26602593 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744185 ) 0.78849007 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784510 ) 0.64723338 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358938 ) 1.14072544 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358938 ) 1.14072544 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506433 ) 0.76630307 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196881 ) 0.79289628 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148053 ) 1.26602593 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616200 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842775 ) 13.79289931 + + 62 -0.183E-05 0.0018477996 13.7928993152 0.98 <-- CONV + O_D= 0.0056954 O_OD= 2.0448880 O_TOT= 13.7928993 <-- SPRD + Delta: O_D= -0.2062883E-06 O_OD= -0.1618757E-05 O_TOT= -0.1825045E-05 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 63 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101737 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096649 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096649 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506435 ) 0.76643490 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196880 ) 0.79276388 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616109 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148052 ) 1.26601660 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744190 ) 0.78849204 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784509 ) 0.64723967 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358937 ) 1.14073150 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358937 ) 1.14073150 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506435 ) 0.76643490 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196880 ) 0.79276388 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148052 ) 1.26601660 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616109 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842778 ) 13.79289798 + + 63 -0.134E-05 0.0018689857 13.7928979771 1.00 <-- CONV + O_D= 0.0056958 O_OD= 2.0448863 O_TOT= 13.7928980 <-- SPRD + Delta: O_D= 0.3922730E-06 O_OD= -0.1730360E-05 O_TOT= -0.1338087E-05 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 64 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101737 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096638 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096638 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506435 ) 0.76645748 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196877 ) 0.79273704 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616141 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148054 ) 1.26602433 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744182 ) 0.78849069 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784510 ) 0.64722954 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358935 ) 1.14073302 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358935 ) 1.14073302 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506435 ) 0.76645748 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196877 ) 0.79273704 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148054 ) 1.26602433 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616141 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842777 ) 13.79289690 + + 64 -0.108E-05 0.0018551154 13.7928968962 1.01 <-- CONV + O_D= 0.0056959 O_OD= 2.0448851 O_TOT= 13.7928969 <-- SPRD + Delta: O_D= 0.7983904E-07 O_OD= -0.1160770E-05 O_TOT= -0.1080931E-05 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 65 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101736 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096619 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096619 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506437 ) 0.76651167 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196872 ) 0.79267785 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616191 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148058 ) 1.26603689 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744164 ) 0.78848709 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784512 ) 0.64720936 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358930 ) 1.14073649 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358930 ) 1.14073649 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506437 ) 0.76651167 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196872 ) 0.79267785 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148058 ) 1.26603689 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616191 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842775 ) 13.79289581 + + 65 -0.109E-05 0.0015726015 13.7928958064 1.03 <-- CONV + O_D= 0.0056964 O_OD= 2.0448835 O_TOT= 13.7928958 <-- SPRD + Delta: O_D= 0.5458996E-06 O_OD= -0.1635669E-05 O_TOT= -0.1089769E-05 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 66 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101738 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096607 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096607 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506438 ) 0.76658342 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196866 ) 0.79260925 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616184 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148063 ) 1.26604163 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744146 ) 0.78848319 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784513 ) 0.64719124 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358926 ) 1.14073938 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358926 ) 1.14073938 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506438 ) 0.76658342 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196866 ) 0.79260925 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148063 ) 1.26604163 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616184 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842772 ) 13.79289499 + + 66 -0.813E-06 0.0013161535 13.7928949938 1.05 <-- CONV + O_D= 0.0056966 O_OD= 2.0448825 O_TOT= 13.7928950 <-- SPRD + Delta: O_D= 0.2086860E-06 O_OD= -0.1021251E-05 O_TOT= -0.8125655E-06 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 67 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101744 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096600 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096600 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506440 ) 0.76667657 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196863 ) 0.79252593 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616108 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148066 ) 1.26603901 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744132 ) 0.78848208 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784515 ) 0.64717778 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358923 ) 1.14073989 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358923 ) 1.14073989 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506440 ) 0.76667657 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196863 ) 0.79252593 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148066 ) 1.26603901 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616108 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842772 ) 13.79289426 + + 67 -0.739E-06 0.0012147804 13.7928942552 1.06 <-- CONV + O_D= 0.0056966 O_OD= 2.0448818 O_TOT= 13.7928943 <-- SPRD + Delta: O_D= -0.7014673E-07 O_OD= -0.6684296E-06 O_TOT= -0.7385764E-06 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 68 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101749 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096599 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096599 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506442 ) 0.76678727 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196862 ) 0.79242493 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616023 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148068 ) 1.26603416 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744126 ) 0.78848372 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784516 ) 0.64717270 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358923 ) 1.14073722 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358923 ) 1.14073722 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506442 ) 0.76678727 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196862 ) 0.79242493 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148068 ) 1.26603416 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616023 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842775 ) 13.79289354 + + 68 -0.713E-06 0.0011891734 13.7928935421 1.08 <-- CONV + O_D= 0.0056966 O_OD= 2.0448811 O_TOT= 13.7928935 <-- SPRD + Delta: O_D= -0.2955427E-07 O_OD= -0.6836249E-06 O_TOT= -0.7131791E-06 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 69 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101756 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096607 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096607 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506443 ) 0.76694241 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196864 ) 0.79227420 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616001 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148067 ) 1.26603149 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744129 ) 0.78848435 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784516 ) 0.64717842 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358925 ) 1.14073199 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358925 ) 1.14073199 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506443 ) 0.76694241 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196864 ) 0.79227420 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148067 ) 1.26603149 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616001 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842780 ) 13.79289265 + + 69 -0.888E-06 0.0012298470 13.7928926539 1.09 <-- CONV + O_D= 0.0056961 O_OD= 2.0448806 O_TOT= 13.7928927 <-- SPRD + Delta: O_D= -0.4149437E-06 O_OD= -0.4732012E-06 O_TOT= -0.8881449E-06 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 70 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101753 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096609 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096609 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506443 ) 0.76694690 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196865 ) 0.79226531 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616042 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148066 ) 1.26603367 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744132 ) 0.78848267 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784516 ) 0.64718208 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358925 ) 1.14073248 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358925 ) 1.14073248 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506443 ) 0.76694690 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196865 ) 0.79226531 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148066 ) 1.26603367 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616042 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842780 ) 13.79289204 + + 70 -0.616E-06 0.0016779914 13.7928920383 1.11 <-- CONV + O_D= 0.0056959 O_OD= 2.0448802 O_TOT= 13.7928920 <-- SPRD + Delta: O_D= -0.2153494E-06 O_OD= -0.4002374E-06 O_TOT= -0.6155868E-06 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 71 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101750 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096614 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096614 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506443 ) 0.76695760 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196867 ) 0.79224694 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616106 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148065 ) 1.26603700 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744139 ) 0.78848108 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784515 ) 0.64718904 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358926 ) 1.14073331 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358926 ) 1.14073331 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506443 ) 0.76695760 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196867 ) 0.79224694 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148065 ) 1.26603700 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616106 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842780 ) 13.79289174 + + 71 -0.298E-06 0.0008786192 13.7928917403 1.13 <-- CONV + O_D= 0.0056958 O_OD= 2.0448800 O_TOT= 13.7928917 <-- SPRD + Delta: O_D= -0.9585060E-07 O_OD= -0.2021710E-06 O_TOT= -0.2980216E-06 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 72 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101746 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096618 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096618 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506443 ) 0.76697640 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196869 ) 0.79222043 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616155 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148062 ) 1.26603870 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744148 ) 0.78848127 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784513 ) 0.64719773 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358928 ) 1.14073427 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358928 ) 1.14073427 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506443 ) 0.76697640 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196869 ) 0.79222043 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148062 ) 1.26603870 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616155 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842782 ) 13.79289152 + + 72 -0.218E-06 0.0007021535 13.7928915226 1.14 <-- CONV + O_D= 0.0056959 O_OD= 2.0448797 O_TOT= 13.7928915 <-- SPRD + Delta: O_D= 0.6432118E-07 O_OD= -0.2820016E-06 O_TOT= -0.2176804E-06 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 73 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101742 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096622 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096622 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506443 ) 0.76700392 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196870 ) 0.79218883 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616160 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148060 ) 1.26603652 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744156 ) 0.78848278 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784512 ) 0.64720559 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358929 ) 1.14073570 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358929 ) 1.14073570 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506443 ) 0.76700392 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196870 ) 0.79218883 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148060 ) 1.26603652 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616160 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842784 ) 13.79289135 + + 73 -0.170E-06 0.0006053700 13.7928913527 1.16 <-- CONV + O_D= 0.0056960 O_OD= 2.0448795 O_TOT= 13.7928914 <-- SPRD + Delta: O_D= 0.9268467E-07 O_OD= -0.2626384E-06 O_TOT= -0.1699538E-06 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 74 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101739 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096626 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096626 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506443 ) 0.76704332 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196871 ) 0.79214883 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616133 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148059 ) 1.26603149 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744162 ) 0.78848420 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784512 ) 0.64721117 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358929 ) 1.14073799 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358929 ) 1.14073799 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506443 ) 0.76704332 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196871 ) 0.79214883 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148059 ) 1.26603149 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616133 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842785 ) 13.79289120 + + 74 -0.155E-06 0.0005495622 13.7928911972 1.17 <-- CONV + O_D= 0.0056961 O_OD= 2.0448792 O_TOT= 13.7928912 <-- SPRD + Delta: O_D= 0.8859805E-07 O_OD= -0.2440971E-06 O_TOT= -0.1554991E-06 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 75 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101737 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096628 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096628 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506443 ) 0.76708076 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196870 ) 0.79211151 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616111 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148058 ) 1.26602886 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744163 ) 0.78848490 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784511 ) 0.64721221 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358929 ) 1.14073978 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358929 ) 1.14073978 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506443 ) 0.76708076 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196870 ) 0.79211151 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148058 ) 1.26602886 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616111 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842786 ) 13.79289109 + + 75 -0.111E-06 0.0005392932 13.7928910860 1.19 <-- CONV + O_D= 0.0056962 O_OD= 2.0448790 O_TOT= 13.7928911 <-- SPRD + Delta: O_D= 0.9065463E-07 O_OD= -0.2017894E-06 O_TOT= -0.1111348E-06 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 76 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101738 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096626 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096626 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506443 ) 0.76708737 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196870 ) 0.79210441 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616120 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148059 ) 1.26603122 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744160 ) 0.78848456 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784512 ) 0.64720942 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358928 ) 1.14073935 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358928 ) 1.14073935 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506443 ) 0.76708737 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196870 ) 0.79210441 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148059 ) 1.26603122 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616120 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842786 ) 13.79289099 + + 76 -0.919E-07 0.0005404967 13.7928909942 1.20 <-- CONV + O_D= 0.0056962 O_OD= 2.0448789 O_TOT= 13.7928910 <-- SPRD + Delta: O_D= 0.2521081E-08 O_OD= -0.9440633E-07 O_TOT= -0.9188525E-07 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 77 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101740 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096623 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096623 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506444 ) 0.76710360 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196869 ) 0.79208825 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616137 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148060 ) 1.26603518 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744155 ) 0.78848350 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784512 ) 0.64720368 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358928 ) 1.14073854 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358928 ) 1.14073854 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506444 ) 0.76710360 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196869 ) 0.79208825 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148060 ) 1.26603518 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616137 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842785 ) 13.79289090 + + 77 -0.946E-07 0.0004585573 13.7928908995 1.22 <-- CONV + O_D= 0.0056962 O_OD= 2.0448789 O_TOT= 13.7928909 <-- SPRD + Delta: O_D= -0.3540637E-08 O_OD= -0.9108399E-07 O_TOT= -0.9462462E-07 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 78 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101743 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096620 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096620 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506444 ) 0.76712582 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196868 ) 0.79206848 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616138 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148062 ) 1.26603687 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744150 ) 0.78848219 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784513 ) 0.64719828 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358927 ) 1.14073771 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358927 ) 1.14073771 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506444 ) 0.76712582 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196868 ) 0.79206848 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148062 ) 1.26603687 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616138 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842785 ) 13.79289083 + + 78 -0.742E-07 0.0003946453 13.7928908254 1.24 <-- CONV + O_D= 0.0056961 O_OD= 2.0448789 O_TOT= 13.7928908 <-- SPRD + Delta: O_D= -0.7550204E-07 O_OD= 0.1351359E-08 O_TOT= -0.7415069E-07 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 79 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101747 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096619 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096619 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506445 ) 0.76715411 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196867 ) 0.79204425 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616118 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148063 ) 1.26603625 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744145 ) 0.78848173 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784514 ) 0.64719428 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358926 ) 1.14073667 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358926 ) 1.14073667 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506445 ) 0.76715411 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196867 ) 0.79204425 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148063 ) 1.26603625 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616118 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842785 ) 13.79289076 + + 79 -0.668E-07 0.0003682188 13.7928907586 1.26 <-- CONV + O_D= 0.0056960 O_OD= 2.0448789 O_TOT= 13.7928908 <-- SPRD + Delta: O_D= -0.9136590E-07 O_OD= 0.2456993E-07 O_TOT= -0.6679597E-07 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 80 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101748 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096618 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096618 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506445 ) 0.76718624 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196867 ) 0.79201529 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616093 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148063 ) 1.26603482 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744144 ) 0.78848228 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784514 ) 0.64719284 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358926 ) 1.14073559 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358926 ) 1.14073559 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506445 ) 0.76718624 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196867 ) 0.79201529 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148063 ) 1.26603482 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616093 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842786 ) 13.79289070 + + 80 -0.616E-07 0.0003542035 13.7928906970 1.28 <-- CONV + O_D= 0.0056959 O_OD= 2.0448789 O_TOT= 13.7928907 <-- SPRD + Delta: O_D= -0.5491044E-07 O_OD= -0.6677075E-08 O_TOT= -0.6158752E-07 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 81 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101749 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096619 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096619 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506445 ) 0.76723094 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196867 ) 0.79197131 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616084 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148063 ) 1.26603382 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744145 ) 0.78848280 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784514 ) 0.64719451 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358927 ) 1.14073481 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358927 ) 1.14073481 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506445 ) 0.76723094 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196867 ) 0.79197131 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148063 ) 1.26603382 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616084 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842787 ) 13.79289062 + + 81 -0.759E-07 0.0003591188 13.7928906211 1.30 <-- CONV + O_D= 0.0056959 O_OD= 2.0448789 O_TOT= 13.7928906 <-- SPRD + Delta: O_D= -0.8121376E-07 O_OD= 0.5269386E-08 O_TOT= -0.7594437E-07 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 82 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101748 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096620 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096620 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506445 ) 0.76723227 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196867 ) 0.79196847 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616096 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148063 ) 1.26603442 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744146 ) 0.78848239 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784514 ) 0.64719553 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358927 ) 1.14073527 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358927 ) 1.14073527 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506445 ) 0.76723227 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196867 ) 0.79196847 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148063 ) 1.26603442 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616096 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842787 ) 13.79289057 + + 82 -0.537E-07 0.0004951885 13.7928905673 1.32 <-- CONV + O_D= 0.0056958 O_OD= 2.0448788 O_TOT= 13.7928906 <-- SPRD + Delta: O_D= -0.1265427E-07 O_OD= -0.4105018E-07 O_TOT= -0.5370444E-07 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 83 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101747 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096621 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096621 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506445 ) 0.76723551 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196867 ) 0.79196249 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616115 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148062 ) 1.26603532 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744148 ) 0.78848206 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784513 ) 0.64719749 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358927 ) 1.14073609 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358927 ) 1.14073609 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506445 ) 0.76723551 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196867 ) 0.79196249 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148062 ) 1.26603532 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616115 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842787 ) 13.79289054 + + 83 -0.264E-07 0.0002597591 13.7928905409 1.33 <-- CONV + O_D= 0.0056959 O_OD= 2.0448788 O_TOT= 13.7928905 <-- SPRD + Delta: O_D= 0.2521758E-07 O_OD= -0.5164950E-07 O_TOT= -0.2643192E-07 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 84 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101744 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096622 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096622 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506445 ) 0.76724133 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196868 ) 0.79195377 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616128 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148062 ) 1.26603575 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744150 ) 0.78848231 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784513 ) 0.64719995 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358927 ) 1.14073706 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358927 ) 1.14073706 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506445 ) 0.76724133 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196868 ) 0.79195377 + WF centre and spread 14 ( 1.999169, -0.000000, 0.148062 ) 1.26603575 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616128 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842788 ) 13.79289052 + + 84 -0.199E-07 0.0002110305 13.7928905210 1.35 <-- CONV + O_D= 0.0056959 O_OD= 2.0448787 O_TOT= 13.7928905 <-- SPRD + Delta: O_D= 0.7032068E-07 O_OD= -0.9021297E-07 O_TOT= -0.1989230E-07 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 85 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101743 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096624 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096624 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506445 ) 0.76724976 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196868 ) 0.79194369 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616129 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148061 ) 1.26603504 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744153 ) 0.78848288 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784513 ) 0.64720211 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358927 ) 1.14073802 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358927 ) 1.14073802 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506445 ) 0.76724976 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196868 ) 0.79194369 + WF centre and spread 14 ( 1.999169, 0.000000, 0.148061 ) 1.26603504 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616129 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842788 ) 13.79289051 + + 85 -0.155E-07 0.0001835781 13.7928905055 1.37 <-- CONV + O_D= 0.0056960 O_OD= 2.0448786 O_TOT= 13.7928905 <-- SPRD + Delta: O_D= 0.7657384E-07 O_OD= -0.9205768E-07 O_TOT= -0.1548384E-07 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 86 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101741 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096625 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096625 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506445 ) 0.76726142 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196868 ) 0.79193170 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616121 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148060 ) 1.26603356 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744154 ) 0.78848332 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784513 ) 0.64720355 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358927 ) 1.14073897 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358927 ) 1.14073897 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506445 ) 0.76726142 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196868 ) 0.79193170 + WF centre and spread 14 ( 1.999169, 0.000000, 0.148060 ) 1.26603356 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616121 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842789 ) 13.79289049 + + 86 -0.137E-07 0.0001649684 13.7928904919 1.38 <-- CONV + O_D= 0.0056961 O_OD= 2.0448785 O_TOT= 13.7928905 <-- SPRD + Delta: O_D= 0.5290654E-07 O_OD= -0.6659778E-07 O_TOT= -0.1369124E-07 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 87 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101741 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096625 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096625 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506445 ) 0.76727241 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196868 ) 0.79192086 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616114 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148060 ) 1.26603281 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744155 ) 0.78848349 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784512 ) 0.64720374 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358927 ) 1.14073944 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358927 ) 1.14073944 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506445 ) 0.76727241 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196868 ) 0.79192086 + WF centre and spread 14 ( 1.999169, 0.000000, 0.148060 ) 1.26603281 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616114 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842789 ) 13.79289048 + + 87 -0.967E-08 0.0001591804 13.7928904822 1.40 <-- CONV + O_D= 0.0056961 O_OD= 2.0448785 O_TOT= 13.7928905 <-- SPRD + Delta: O_D= 0.2177589E-07 O_OD= -0.3144873E-07 O_TOT= -0.9672840E-08 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 88 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101742 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096625 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096625 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506445 ) 0.76727435 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196868 ) 0.79191891 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616117 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148060 ) 1.26603352 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744154 ) 0.78848339 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784513 ) 0.64720299 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358927 ) 1.14073914 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358927 ) 1.14073914 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506445 ) 0.76727435 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196868 ) 0.79191891 + WF centre and spread 14 ( 1.999169, 0.000000, 0.148060 ) 1.26603352 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616117 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842789 ) 13.79289047 + + 88 -0.811E-08 0.0001605466 13.7928904741 1.41 <-- CONV + O_D= 0.0056961 O_OD= 2.0448785 O_TOT= 13.7928905 <-- SPRD + Delta: O_D= -0.1016584E-07 O_OD= 0.2056226E-08 O_TOT= -0.8109611E-08 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 89 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101743 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096624 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096624 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506445 ) 0.76727920 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196868 ) 0.79191440 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616122 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148061 ) 1.26603472 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744153 ) 0.78848306 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784513 ) 0.64720141 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358927 ) 1.14073851 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358927 ) 1.14073851 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506445 ) 0.76727920 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196868 ) 0.79191440 + WF centre and spread 14 ( 1.999169, 0.000000, 0.148061 ) 1.26603472 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616122 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842789 ) 13.79289047 + + 89 -0.847E-08 0.0001363879 13.7928904656 1.43 <-- CONV + O_D= 0.0056960 O_OD= 2.0448785 O_TOT= 13.7928905 <-- SPRD + Delta: O_D= -0.3573565E-07 O_OD= 0.2726603E-07 O_TOT= -0.8469620E-08 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 90 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101744 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096623 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096623 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506445 ) 0.76728592 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196867 ) 0.79190871 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616123 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148061 ) 1.26603525 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744151 ) 0.78848262 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784513 ) 0.64719991 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358927 ) 1.14073790 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358927 ) 1.14073790 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506445 ) 0.76728592 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196867 ) 0.79190871 + WF centre and spread 14 ( 1.999169, 0.000000, 0.148061 ) 1.26603525 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616123 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842789 ) 13.79289046 + + 90 -0.680E-08 0.0001190356 13.7928904588 1.45 <-- CONV + O_D= 0.0056960 O_OD= 2.0448786 O_TOT= 13.7928905 <-- SPRD + Delta: O_D= -0.5437673E-07 O_OD= 0.4757637E-07 O_TOT= -0.6800351E-08 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 91 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101745 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096623 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096623 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506445 ) 0.76729442 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196867 ) 0.79190162 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616118 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148062 ) 1.26603508 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744150 ) 0.78848243 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784513 ) 0.64719881 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358927 ) 1.14073736 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358927 ) 1.14073736 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506445 ) 0.76729442 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196867 ) 0.79190162 + WF centre and spread 14 ( 1.999169, 0.000000, 0.148062 ) 1.26603508 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616118 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842789 ) 13.79289045 + + 91 -0.607E-08 0.0001111898 13.7928904527 1.46 <-- CONV + O_D= 0.0056959 O_OD= 2.0448786 O_TOT= 13.7928905 <-- SPRD + Delta: O_D= -0.4569322E-07 O_OD= 0.3962221E-07 O_TOT= -0.6071014E-08 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 92 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101746 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096623 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096623 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506446 ) 0.76730398 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196867 ) 0.79189304 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616110 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148062 ) 1.26603465 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744149 ) 0.78848258 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784513 ) 0.64719843 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358927 ) 1.14073700 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358927 ) 1.14073700 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506446 ) 0.76730398 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196867 ) 0.79189304 + WF centre and spread 14 ( 1.999169, 0.000000, 0.148062 ) 1.26603465 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616110 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842789 ) 13.79289045 + + 92 -0.546E-08 0.0001061055 13.7928904473 1.48 <-- CONV + O_D= 0.0056959 O_OD= 2.0448786 O_TOT= 13.7928904 <-- SPRD + Delta: O_D= -0.2174909E-07 O_OD= 0.1628544E-07 O_TOT= -0.5463656E-08 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 93 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101746 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096623 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096623 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506446 ) 0.76731727 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196867 ) 0.79187981 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616107 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148062 ) 1.26603433 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744149 ) 0.78848277 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784513 ) 0.64719890 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358927 ) 1.14073696 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358927 ) 1.14073696 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506446 ) 0.76731727 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196867 ) 0.79187981 + WF centre and spread 14 ( 1.999169, 0.000000, 0.148062 ) 1.26603433 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616107 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842789 ) 13.79289044 + + 93 -0.671E-08 0.0001071194 13.7928904406 1.50 <-- CONV + O_D= 0.0056959 O_OD= 2.0448786 O_TOT= 13.7928904 <-- SPRD + Delta: O_D= -0.1051841E-07 O_OD= 0.3805226E-08 O_TOT= -0.6713186E-08 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 94 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101745 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096623 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096623 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506446 ) 0.76731766 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196867 ) 0.79187891 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616111 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148062 ) 1.26603450 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744150 ) 0.78848266 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784513 ) 0.64719918 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358927 ) 1.14073716 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358927 ) 1.14073716 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506446 ) 0.76731766 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196867 ) 0.79187891 + WF centre and spread 14 ( 1.999169, 0.000000, 0.148062 ) 1.26603450 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616111 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842789 ) 13.79289044 + + 94 -0.483E-08 0.0001482265 13.7928904357 1.51 <-- CONV + O_D= 0.0056959 O_OD= 2.0448786 O_TOT= 13.7928904 <-- SPRD + Delta: O_D= 0.3467521E-08 O_OD= -0.8293001E-08 O_TOT= -0.4825480E-08 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 95 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101745 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096623 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096623 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506446 ) 0.76731865 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196867 ) 0.79187703 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616116 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148062 ) 1.26603476 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744150 ) 0.78848259 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784513 ) 0.64719971 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358927 ) 1.14073751 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358927 ) 1.14073751 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506446 ) 0.76731865 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196867 ) 0.79187703 + WF centre and spread 14 ( 1.999169, 0.000000, 0.148062 ) 1.26603476 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616116 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842789 ) 13.79289043 + + 95 -0.240E-08 0.0000780752 13.7928904333 1.53 <-- CONV + O_D= 0.0056959 O_OD= 2.0448786 O_TOT= 13.7928904 <-- SPRD + Delta: O_D= 0.1760344E-07 O_OD= -0.2000053E-07 O_TOT= -0.2397094E-08 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 96 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101744 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096624 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096624 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506446 ) 0.76732044 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196867 ) 0.79187427 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616120 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148061 ) 1.26603488 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744151 ) 0.78848271 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784513 ) 0.64720038 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358927 ) 1.14073793 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358927 ) 1.14073793 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506446 ) 0.76732044 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196867 ) 0.79187427 + WF centre and spread 14 ( 1.999169, 0.000000, 0.148061 ) 1.26603488 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616120 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842789 ) 13.79289043 + + 96 -0.182E-08 0.0000635698 13.7928904315 1.54 <-- CONV + O_D= 0.0056960 O_OD= 2.0448786 O_TOT= 13.7928904 <-- SPRD + Delta: O_D= 0.3233012E-07 O_OD= -0.3414812E-07 O_TOT= -0.1818002E-08 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 97 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101744 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096624 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096624 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506446 ) 0.76732300 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196867 ) 0.79187114 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616120 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148061 ) 1.26603467 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744152 ) 0.78848290 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784513 ) 0.64720096 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358927 ) 1.14073831 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358927 ) 1.14073831 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506446 ) 0.76732300 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196867 ) 0.79187114 + WF centre and spread 14 ( 1.999169, 0.000000, 0.148061 ) 1.26603467 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616120 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842790 ) 13.79289043 + + 97 -0.142E-08 0.0000556281 13.7928904301 1.56 <-- CONV + O_D= 0.0056960 O_OD= 2.0448785 O_TOT= 13.7928904 <-- SPRD + Delta: O_D= 0.3262704E-07 O_OD= -0.3404216E-07 O_TOT= -0.1415113E-08 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 98 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101743 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096624 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096624 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506446 ) 0.76732652 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196867 ) 0.79186751 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616118 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148061 ) 1.26603423 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744152 ) 0.78848303 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784513 ) 0.64720133 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358927 ) 1.14073864 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358927 ) 1.14073864 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506446 ) 0.76732652 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196867 ) 0.79186751 + WF centre and spread 14 ( 1.999169, 0.000000, 0.148061 ) 1.26603423 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616118 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842790 ) 13.79289043 + + 98 -0.123E-08 0.0000494631 13.7928904289 1.58 <-- CONV + O_D= 0.0056960 O_OD= 2.0448785 O_TOT= 13.7928904 <-- SPRD + Delta: O_D= 0.2082091E-07 O_OD= -0.2204622E-07 O_TOT= -0.1225310E-08 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 99 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101743 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096624 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096624 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506446 ) 0.76732975 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196867 ) 0.79186434 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616116 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148061 ) 1.26603402 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744152 ) 0.78848307 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784513 ) 0.64720138 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358927 ) 1.14073877 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358927 ) 1.14073877 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506446 ) 0.76732975 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196867 ) 0.79186434 + WF centre and spread 14 ( 1.999169, 0.000000, 0.148061 ) 1.26603402 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616116 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842790 ) 13.79289043 + + 99 -0.854E-09 0.0000478019 13.7928904280 1.59 <-- CONV + O_D= 0.0056960 O_OD= 2.0448785 O_TOT= 13.7928904 <-- SPRD + Delta: O_D= 0.5692652E-08 O_OD= -0.6546575E-08 O_TOT= -0.8539232E-09 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 100 + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101743 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096624 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096624 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506446 ) 0.76733032 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196867 ) 0.79186379 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616117 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148061 ) 1.26603423 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744152 ) 0.78848304 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784513 ) 0.64720118 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358927 ) 1.14073864 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358927 ) 1.14073864 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506446 ) 0.76733032 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196867 ) 0.79186379 + WF centre and spread 14 ( 1.999169, 0.000000, 0.148061 ) 1.26603423 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616117 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842790 ) 13.79289043 + + 100 -0.731E-09 0.0000473672 13.7928904273 1.61 <-- CONV + O_D= 0.0056960 O_OD= 2.0448785 O_TOT= 13.7928904 <-- SPRD + Delta: O_D= -0.5788460E-08 O_OD= 0.5057344E-08 O_TOT= -0.7311183E-09 <-- DLTA + ------------------------------------------------------------------------------ + Final State + WF centre and spread 1 ( 1.999169, 1.999169, 2.126977 ) 0.69101743 + WF centre and spread 2 ( 1.999169, 1.999169, 2.128219 ) 0.69096624 + WF centre and spread 3 ( 1.999169, 1.999169, 2.128219 ) 0.69096624 + WF centre and spread 4 ( 0.000000, 1.999169, 0.506446 ) 0.76733032 + WF centre and spread 5 ( 0.000000, 1.999169, -0.196867 ) 0.79186379 + WF centre and spread 6 ( -0.000000, 1.999169, 0.148789 ) 1.17616117 + WF centre and spread 7 ( 0.000000, 1.999169, 0.148061 ) 1.26603423 + WF centre and spread 8 ( -0.000000, -0.000000, 2.744152 ) 0.78848304 + WF centre and spread 9 ( -0.000000, -0.000000, 1.784513 ) 0.64720118 + WF centre and spread 10 ( 0.000000, 0.000000, 2.358927 ) 1.14073864 + WF centre and spread 11 ( 0.000000, 0.000000, 2.358927 ) 1.14073864 + WF centre and spread 12 ( 1.999169, -0.000000, 0.506446 ) 0.76733032 + WF centre and spread 13 ( 1.999169, -0.000000, -0.196867 ) 0.79186379 + WF centre and spread 14 ( 1.999169, 0.000000, 0.148061 ) 1.26603423 + WF centre and spread 15 ( 1.999169, 0.000000, 0.148789 ) 1.17616117 + Sum of centres and spreads ( 13.994186, 13.994186, 16.842790 ) 13.79289043 + + Spreads (Ang^2) Omega I = 11.742315886 + ================ Omega D = 0.005696019 + Omega OD = 2.044878523 + Final Spread (Ang^2) Omega Total = 13.792890427 + ------------------------------------------------------------------------------ + + Writing checkpoint file knbo3.chk... done + + + *===========================================================================* + | TIMING INFORMATION | + *===========================================================================* + | Tag Ncalls Time (s)| + |---------------------------------------------------------------------------| + |kmesh: get : 1 0.172| + |overlap: read : 1 0.062| + |wann: main : 1 1.609| + |plot: main : 1 0.000| + *---------------------------------------------------------------------------* diff --git a/test-suite/tests/testw90_knbo3_higher/knbo3.amn.bz2 b/test-suite/tests/testw90_knbo3_higher/knbo3.amn.bz2 new file mode 120000 index 000000000..38ea094b4 --- /dev/null +++ b/test-suite/tests/testw90_knbo3_higher/knbo3.amn.bz2 @@ -0,0 +1 @@ +../../checkpoints/knbo3_higher/knbo3.amn.bz2 \ No newline at end of file diff --git a/test-suite/tests/testw90_knbo3_higher/knbo3.mmn.bz2 b/test-suite/tests/testw90_knbo3_higher/knbo3.mmn.bz2 new file mode 120000 index 000000000..fc063aee6 --- /dev/null +++ b/test-suite/tests/testw90_knbo3_higher/knbo3.mmn.bz2 @@ -0,0 +1 @@ +../../checkpoints/knbo3_higher/knbo3.mmn.bz2 \ No newline at end of file diff --git a/test-suite/tests/testw90_knbo3_higher/knbo3.win b/test-suite/tests/testw90_knbo3_higher/knbo3.win new file mode 100644 index 000000000..0f3ed75d7 --- /dev/null +++ b/test-suite/tests/testw90_knbo3_higher/knbo3.win @@ -0,0 +1,72 @@ +num_wann = 15 +num_bands = 15 +exclude_bands = 1-5, 21-36 +higher_order_n = 2 + +conv_window = 5 +conv_tol = 1.0d-10 + +dis_num_iter = 3000 +dis_mix_ratio = 0.5 +dis_win_max = 20.0 +dis_froz_max = 15.0 +dis_conv_tol = 1.d-10 + +begin atoms_frac +K 0.5 0.5 0.5230 +Nb 0.0 0.0 0.0000 +O 0.0 0.5 0.0420 +O 0.0 0.0 0.5400 +O 0.5 0.0 0.0420 +end atoms_frac + +begin projections + K:p + O:s,p +end projections + +begin unit_cell_cart +Bohr +7.5557656 0.0000000 0.0000000 +0.0000000 7.5557656 0.0000000 +0.0000000 0.0000000 7.6805293 +!5.5557656 0.0000000 0.0000000 +!0.0000000 5.5557656 0.0000000 +!0.0000000 0.0000000 5.6475045 +end unit_cell_cart + +!write_hr = .false. +!use_ws_distance = .true. +!guiding_centres = .true. +!transl_inv = .true. + +mp_grid = 3 3 3 +begin kpoints + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.333333333333 + 0.000000000000 0.000000000000 0.666666666667 + 0.000000000000 0.333333333333 0.000000000000 + 0.000000000000 0.333333333333 0.333333333333 + 0.000000000000 0.333333333333 0.666666666667 + 0.000000000000 0.666666666667 0.000000000000 + 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a/test-suite/tests/testw90_nnkpt6/.gitignore b/test-suite/tests/testw90_nnkpt6/.gitignore new file mode 100644 index 000000000..b0bc2a5ca --- /dev/null +++ b/test-suite/tests/testw90_nnkpt6/.gitignore @@ -0,0 +1 @@ +wannier.nnkp diff --git a/test-suite/tests/testw90_nnkpt6/benchmark.out.default.inp=wannier.win.args=-pp b/test-suite/tests/testw90_nnkpt6/benchmark.out.default.inp=wannier.win.args=-pp new file mode 100644 index 000000000..ac8fc8e5f --- /dev/null +++ b/test-suite/tests/testw90_nnkpt6/benchmark.out.default.inp=wannier.win.args=-pp @@ -0,0 +1,706 @@ +# File written on 21May2024 at 10:48:00 + +calc_only_A : F + +begin real_lattice + -1.9559977 0.0000000 1.9559977 + 0.0000000 1.9559977 1.9559977 + -1.9559977 1.9559977 0.0000000 +end real_lattice + +begin recip_lattice + -1.6061331 -1.6061331 1.6061331 + 1.6061331 1.6061331 1.6061331 + -1.6061331 1.6061331 -1.6061331 +end recip_lattice + +begin kpoints + 27 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.33333333 + 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a/test-suite/tests/testw90_nnkpt6/wannier.win b/test-suite/tests/testw90_nnkpt6/wannier.win new file mode 100644 index 000000000..2ed6250e5 --- /dev/null +++ b/test-suite/tests/testw90_nnkpt6/wannier.win @@ -0,0 +1,45 @@ +num_wann = 18 +higher_order_n = 3 + +begin unit_cell_cart +bohr +-3.6963 0.000 3.6963 +0.000 3.6963 3.6963 +-3.6963 3.6963 0.000 +end unit_cell_cart + +begin atoms_frac +Pt 0.000 0.000 0.000 +end atoms_frac + +mp_grid = 3 3 3 + +begin kpoints + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.33333333 + 0.00000000 0.00000000 0.66666667 + 0.00000000 0.33333333 0.00000000 + 0.00000000 0.33333333 0.33333333 + 0.00000000 0.33333333 0.66666667 + 0.00000000 0.66666667 0.00000000 + 0.00000000 0.66666667 0.33333333 + 0.00000000 0.66666667 0.66666667 + 0.33333333 0.00000000 0.00000000 + 0.33333333 0.00000000 0.33333333 + 0.33333333 0.00000000 0.66666667 + 0.33333333 0.33333333 0.00000000 + 0.33333333 0.33333333 0.33333333 + 0.33333333 0.33333333 0.66666667 + 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b/test-suite/tests/testw90_nnkpt7/benchmark.out.default.inp=wannier.win.args=-pp @@ -0,0 +1,2272 @@ +# File written on 29Apr2024 at 21:57:53 + +calc_only_A : F + +begin real_lattice + -1.9559977 0.0000000 1.9559977 + 0.0000000 1.9559977 1.9559977 + -1.9559977 1.9559977 0.0000000 +end real_lattice + +begin recip_lattice + -1.6061331 -1.6061331 1.6061331 + 1.6061331 1.6061331 1.6061331 + -1.6061331 1.6061331 -1.6061331 +end recip_lattice + +begin kpoints + 27 + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.33333333 + 0.00000000 0.00000000 0.66666667 + 0.00000000 0.33333333 0.00000000 + 0.00000000 0.33333333 0.33333333 + 0.00000000 0.33333333 0.66666667 + 0.00000000 0.66666667 0.00000000 + 0.00000000 0.66666667 0.33333333 + 0.00000000 0.66666667 0.66666667 + 0.33333333 0.00000000 0.00000000 + 0.33333333 0.00000000 0.33333333 + 0.33333333 0.00000000 0.66666667 + 0.33333333 0.33333333 0.00000000 + 0.33333333 0.33333333 0.33333333 + 0.33333333 0.33333333 0.66666667 + 0.33333333 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27 5 1 0 0 + 27 25 0 0 0 + 27 21 0 0 0 + 27 9 0 0 0 + 27 1 0 0 0 + 27 23 -1 0 0 + 27 19 -1 0 0 + 27 17 0 -1 0 + 27 7 0 -1 0 + 27 15 0 0 -1 + 27 3 0 0 -1 + 27 23 0 0 1 + 27 19 0 0 1 + 27 17 0 0 1 + 27 7 0 0 1 + 27 15 0 1 0 + 27 3 0 1 0 +end nnkpts + +begin exclude_bands + 0 +end exclude_bands diff --git a/test-suite/tests/testw90_nnkpt7/wannier.win b/test-suite/tests/testw90_nnkpt7/wannier.win new file mode 100644 index 000000000..3f674e24b --- /dev/null +++ b/test-suite/tests/testw90_nnkpt7/wannier.win @@ -0,0 +1,47 @@ +num_wann = 18 +higher_order_n = 3 +higher_order_nearest_shells = .true. +!kmesh_tol = 0.00001 + +begin unit_cell_cart +bohr +-3.6963 0.000 3.6963 +0.000 3.6963 3.6963 +-3.6963 3.6963 0.000 +end unit_cell_cart + +begin atoms_frac +Pt 0.000 0.000 0.000 +end atoms_frac + +mp_grid = 3 3 3 + +begin kpoints + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.33333333 + 0.00000000 0.00000000 0.66666667 + 0.00000000 0.33333333 0.00000000 + 0.00000000 0.33333333 0.33333333 + 0.00000000 0.33333333 0.66666667 + 0.00000000 0.66666667 0.00000000 + 0.00000000 0.66666667 0.33333333 + 0.00000000 0.66666667 0.66666667 + 0.33333333 0.00000000 0.00000000 + 0.33333333 0.00000000 0.33333333 + 0.33333333 0.00000000 0.66666667 + 0.33333333 0.33333333 0.00000000 + 0.33333333 0.33333333 0.33333333 + 0.33333333 0.33333333 0.66666667 + 0.33333333 0.66666667 0.00000000 + 0.33333333 0.66666667 0.33333333 + 0.33333333 0.66666667 0.66666667 + 0.66666667 0.00000000 0.00000000 + 0.66666667 0.00000000 0.33333333 + 0.66666667 0.00000000 0.66666667 + 0.66666667 0.33333333 0.00000000 + 0.66666667 0.33333333 0.33333333 + 0.66666667 0.33333333 0.66666667 + 0.66666667 0.66666667 0.00000000 + 0.66666667 0.66666667 0.33333333 + 0.66666667 0.66666667 0.66666667 +end kpoints \ No newline at end of file diff --git a/test-suite/tests/userconfig b/test-suite/tests/userconfig index 99edece84..c077db605 100644 --- a/test-suite/tests/userconfig +++ b/test-suite/tests/userconfig @@ -221,6 +221,11 @@ tolerance = ( (10., 1.0e-4, 'elcond_xx'), (10., 1.0e-4, 'elcond_yz'), (10., 1.0e-4, 'elcond_zz')) +[POSTW90_HIGHER_OK] +exe = ../../postw90.x +# To do: add extract_fn, tolerance + + [WANNIER90_DISENTANGLEMENT_SAWFS] exe = ../../wannier90.x extract_fn = tools parsers.parse_wout.parse diff --git a/test-suite/tools/parsers/parse_wout.py b/test-suite/tools/parsers/parse_wout.py index 025123ed8..6c039aa46 100644 --- a/test-suite/tools/parsers/parse_wout.py +++ b/test-suite/tools/parsers/parse_wout.py @@ -16,16 +16,6 @@ # 2: multiplicity near_neigh_re = re.compile("^\s*\|\s+(\d+)\s+([\d\.]+)\s*(\d+)\s*") - -# Match the lines describing the b_k vectors for the completeness relation -# Groups: -# 0: Index -# 1: b_k(x) -# 2: b_k(y) -# 3: b_k(z) -# 4: w_b -completeness_re = re.compile("^\s*\|\s+(\d+)\s+([\d\.-]+)\s+([\d\.-]+)\s+([\d\.-]+)\s*([\d\.]+)\s*") - # Match the 'WF centre and spread' line. # Groups: # 0: idx @@ -81,20 +71,36 @@ def parse(fname): continue ############################################################### - # Completeness relation - # Start from the sixth line after - # 'Completeness relation is fully satisfied', + # b_k vectors + # Start from the fourth line after + # 'b_k Vectors (Ang^-1) and Weights (Ang^2)', # then stop at the line with ------------------ - if "Completeness relation is fully satisfied" in l: - for l2 in lines[lno+6:]: # Skip 6 lines - match = completeness_re.search(l2) - if not match or '--------------------------------------' in l2: + if "b_k Vectors (Ang^-1) and Weights (Ang^2)" in l: + for l2 in lines[lno+4:]: # Skip 6 lines + data = l2.split() + if len(data) != 7 or '-' * 76 in l2: + break + _, bkx, bky, bkz, bkw = data[1:-1] + retdict["b_k_x"].append(float(bkx)) + retdict["b_k_y"].append(float(bky)) + retdict["b_k_z"].append(float(bkz)) + retdict["w_b"].append(float(bkw)) + continue + + ############################################################### + # b_k directions + # Start from the fourth line after + # 'b_k Directions (Ang^-1)', + # then stop at the line with ------------------ + if "b_k Directions (Ang^-1)" in l: + for l2 in lines[lno+4:]: # Skip 6 lines + data = l2.split() + if len(data) != 6 or '-' * 76 in l2: break - _, bkx, bky, bkz, bkw = match.groups() - retdict["completeness_x"].append(float(bkx)) - retdict["completeness_y"].append(float(bky)) - retdict["completeness_z"].append(float(bkz)) - retdict["completeness_weight"].append(float(bkw)) + _, bkx, bky, bkz = data[1:-1] + retdict["b_k_direction_x"].append(float(bkx)) + retdict["b_k_direction_y"].append(float(bky)) + retdict["b_k_direction_z"].append(float(bkz)) continue ############################################################### diff --git a/test-suite/tools/parsers/parse_wpout.py b/test-suite/tools/parsers/parse_wpout.py index 80a161f07..f0ffee11a 100644 --- a/test-suite/tools/parsers/parse_wpout.py +++ b/test-suite/tools/parsers/parse_wpout.py @@ -15,16 +15,6 @@ # 2: multiplicity near_neigh_re = re.compile("^\s*\|\s+(\d+)\s+([\d\.]+)\s*(\d+)\s*") - -# Match the lines describing the b_k vectors for the completeness relation -# Groups: -# 0: Index -# 1: b_k(x) -# 2: b_k(y) -# 3: b_k(z) -# 4: w_b -completeness_re = re.compile("^\s*\|\s+(\d+)\s+([\d\.-]+)\s+([\d\.-]+)\s+([\d\.-]+)\s*([\d\.]+)\s*") - # Match the 'WF centre and spread' line. # Groups: # 0: idx @@ -148,20 +138,20 @@ def parse(fname): continue ############################################################### - # Completeness relation - # Start from the sixth line after - # 'Completeness relation is fully satisfied', + # b_k vectors + # Start from the fourth line after + # 'b_k Vectors (Ang^-1) and Weights (Ang^2)', # then stop at the line with ------------------ - if "Completeness relation is fully satisfied" in l: - for l2 in lines[lno+6:]: # Skip 6 lines - match = completeness_re.search(l2) - if not match or '--------------------------------------' in l2: + if "b_k Vectors (Ang^-1) and Weights (Ang^2)" in l: + for l2 in lines[lno+4:]: # Skip 6 lines + data = l2.split() + if len(data) != 7 or '-' * 76 in l2: break - _, bkx, bky, bkz, bkw = match.groups() - retdict["completeness_x"].append(float(bkx)) - retdict["completeness_y"].append(float(bky)) - retdict["completeness_z"].append(float(bkz)) - retdict["completeness_weight"].append(float(bkw)) + _, bkx, bky, bkz, bkw = data[1:-1] + retdict["b_k_x"].append(float(bkx)) + retdict["b_k_y"].append(float(bky)) + retdict["b_k_z"].append(float(bkz)) + retdict["w_b"].append(float(bkw)) continue ###############################################################