Attachment #239833 for bug #329429




      ! [BIG ITERATION LOOP (iter)]

      if (.not.dis_converged) then
         write(stdout,'(/5x,a)') &
          '<<< Warning: Maximum number of disentanglement iterations reached >>>'
         write(stdout,'(10x,a)') '<<< Disentanglement convergence criteria not satisfied >>>'
      endif

      if (icompflag.eq.1) then

      ! [BIG ITERATION LOOP (iter)]

      if (.not.dis_converged) then
         write(stdout,'(/5x,a)') &
           '<<< Warning: Maximum number of disentanglement iterations reached >>>'
         write(stdout,'(10x,a)')  '<<< Disentanglement convergence criteria not satisfied >>>'
      endif


Lines 141-148 Link Here

(-)wannier90-1.1.old/src/overlap.F90 (-2 / +2 lines)
141	nn_found=.true.	141	nn_found=.true.
142	nn=inn	142	nn=inn
143	else	143	else
144	call io_error('Error reading '//trim(seedname)//'.mmn.&	144	call io_error('Error reading '//trim(seedname)// &
145	& More than one matching nearest neighbour found')	145	'.mmn. More than one matching nearest neighbour found')
146	endif	146	endif
147	endif	147	endif
148	end do	148	end do




       write(stdout,'(1x,a)') '+----------------------------------------------------------------------------+'
       do nsp=1,num_species
          do nat=1,atoms_species_num(nsp)
             write(stdout,'(1x,a1,1x,a2,1x,i3,3F10.5,3x,a1,1x,3F10.5,4x,a1)') &
&                 '|',atoms_symbol(nsp),nat,atoms_pos_frac(:,nat,nsp),&
&                 '|',atoms_pos_cart(:,nat,nsp)*lenconfac,'|'
          end do
       end do
       write(stdout,'(1x,a)') '*----------------------------------------------------------------------------*'

       write(stdout,'(1x,a)') '|     Frac. Coord.   l mr  r        z-axis               x-axis          Z/a |'
       write(stdout,'(1x,a)') '+----------------------------------------------------------------------------+'
       do nsp=1,num_proj
          write(stdout,'(1x,a1,3(1x,f5.2),1x,i2,1x,i2,1x,i2,3(1x,f6.3),3(1x,f6.3),2x,f4.1,1x,a1)')&
&              '|',proj_site(1,nsp),proj_site(2,nsp),&
               proj_site(3,nsp),proj_l(nsp), proj_m(nsp),proj_radial(nsp),&
               proj_z(1,nsp),proj_z(2,nsp),proj_z(3,nsp),proj_x(1,nsp),&
               proj_x(2,nsp),proj_x(3,nsp),proj_zona(nsp),'|'

           dummy=utility_strip(in_data(line))
           dummy=adjustl(dummy)
           pos1=index(dummy,':')
           if(pos1==0) &
              call io_error('param_read_projection: malformed projection definition: '//trim(dummy))
           sites=0
           ctemp=dummy(:pos1-1)
           ! Read the atomic site

              endif
           end if
           if(sites==-1) then
              if(counter+sum(ang_states) > num_proj) &
                 call io_error('param_get_projection: too many projections defined')
           else
              if(counter+sites*sum(ang_states) > num_proj) &
                 call io_error('param_get_projection: too many projections defined')
           end if
           !
           if(sites==-1) then


        ! check there are enough projections and add random projections if required
        if (.not. lpartrandom) then
              if (counter.ne.num_proj) call io_error(&
               'param_get_projections: Fewer projections defined than the number of Wannier functions requested')
        else
           call random_seed()
           do loop=counter+1,num_proj

Return to bug 329429

Lines 1784-1792 Link Here

(-)wannier90-1.1.old/src/disentangle.F90 (-5 / +5 lines)
1784	! [BIG ITERATION LOOP (iter)]	1784	! [BIG ITERATION LOOP (iter)]
1785		1785
1786	if (.not.dis_converged) then	1786	if (.not.dis_converged) then
1787	write(stdout,'(/5x,a)') '<<< Warning: Maximum number of disentanglement &	1787	write(stdout,'(/5x,a)') &
1788	&iterations reached >>>'	1788	'<<< Warning: Maximum number of disentanglement iterations reached >>>'
1789	write(stdout,'(10x,a)') '<<< Disentanglement convergence criteria not satisfied >>>'	1789	write(stdout,'(10x,a)') '<<< Disentanglement convergence criteria not satisfied >>>'
1790	endif	1790	endif
1791		1791
1792	if (icompflag.eq.1) then	1792	if (icompflag.eq.1) then
Lines 2551-2558 Link Here
2551	! [BIG ITERATION LOOP (iter)]	2551	! [BIG ITERATION LOOP (iter)]
2552		2552
2553	if (.not.dis_converged) then	2553	if (.not.dis_converged) then
2554	write(stdout,'(/5x,a)') '<<< Warning: Maximum number of disentanglement &	2554	write(stdout,'(/5x,a)') &
2555	&iterations reached >>>'	2555	'<<< Warning: Maximum number of disentanglement iterations reached >>>'
2556	write(stdout,'(10x,a)') '<<< Disentanglement convergence criteria not satisfied >>>'	2556	write(stdout,'(10x,a)') '<<< Disentanglement convergence criteria not satisfied >>>'
2557	endif	2557	endif
2558		2558

Lines 1054-1061 Link Here

(-)wannier90-1.1.old/src/parameters.F90 (-12 / +13 lines)
1054	write(stdout,'(1x,a)') '+----------------------------------------------------------------------------+'	1054	write(stdout,'(1x,a)') '+----------------------------------------------------------------------------+'
1055	do nsp=1,num_species	1055	do nsp=1,num_species
1056	do nat=1,atoms_species_num(nsp)	1056	do nat=1,atoms_species_num(nsp)
1057	write(stdout,'(1x,a1,1x,a2,1x,i3,3F10.5,3x,a1,1x,3F10.5,4x,a1)') '\|',atoms_symbol(nsp),nat,atoms_pos_frac(:,nat,nsp),&	1057	write(stdout,'(1x,a1,1x,a2,1x,i3,3F10.5,3x,a1,1x,3F10.5,4x,a1)') &
1058	'\|',atoms_pos_cart(:,nat,nsp)*lenconfac,'\|'	1058	& '\|',atoms_symbol(nsp),nat,atoms_pos_frac(:,nat,nsp),&
		1059	& '\|',atoms_pos_cart(:,nat,nsp)*lenconfac,'\|'
1059	end do	1060	end do
1060	end do	1061	end do
1061	write(stdout,'(1x,a)') '----------------------------------------------------------------------------'	1062	write(stdout,'(1x,a)') '----------------------------------------------------------------------------'
Lines 1073-1080 Link Here
1073	write(stdout,'(1x,a)') '\| Frac. Coord. l mr r z-axis x-axis Z/a \|'	1074	write(stdout,'(1x,a)') '\| Frac. Coord. l mr r z-axis x-axis Z/a \|'
1074	write(stdout,'(1x,a)') '+----------------------------------------------------------------------------+'	1075	write(stdout,'(1x,a)') '+----------------------------------------------------------------------------+'
1075	do nsp=1,num_proj	1076	do nsp=1,num_proj
1076	write(stdout,'(1x,a1,3(1x,f5.2),1x,i2,1x,i2,1x,i2,3(1x,f6.3),3(1x,f6.3),&	1077	write(stdout,'(1x,a1,3(1x,f5.2),1x,i2,1x,i2,1x,i2,3(1x,f6.3),3(1x,f6.3),2x,f4.1,1x,a1)')&
1077	& 2x,f4.1,1x,a1)') '\|',proj_site(1,nsp),proj_site(2,nsp),&	1078	& '\|',proj_site(1,nsp),proj_site(2,nsp),&
1078	proj_site(3,nsp),proj_l(nsp), proj_m(nsp),proj_radial(nsp),&	1079	proj_site(3,nsp),proj_l(nsp), proj_m(nsp),proj_radial(nsp),&
1079	proj_z(1,nsp),proj_z(2,nsp),proj_z(3,nsp),proj_x(1,nsp),&	1080	proj_z(1,nsp),proj_z(2,nsp),proj_z(3,nsp),proj_x(1,nsp),&
1080	proj_x(2,nsp),proj_x(3,nsp),proj_zona(nsp),'\|'	1081	proj_x(2,nsp),proj_x(3,nsp),proj_zona(nsp),'\|'
Lines 2738-2745 Link Here
2738	dummy=utility_strip(in_data(line))	2739	dummy=utility_strip(in_data(line))
2739	dummy=adjustl(dummy)	2740	dummy=adjustl(dummy)
2740	pos1=index(dummy,':')	2741	pos1=index(dummy,':')
2741	if(pos1==0) call io_error('param_read_projection: malformed projection &	2742	if(pos1==0) &
2742	&definition: '//trim(dummy))	2743	call io_error('param_read_projection: malformed projection definition: '//trim(dummy))
2743	sites=0	2744	sites=0
2744	ctemp=dummy(:pos1-1)	2745	ctemp=dummy(:pos1-1)
2745	! Read the atomic site	2746	! Read the atomic site
Lines 2980-2990 Link Here
2980	endif	2981	endif
2981	end if	2982	end if
2982	if(sites==-1) then	2983	if(sites==-1) then
2983	if(counter+sum(ang_states) > num_proj) call io_error('param_get_projection: &	2984	if(counter+sum(ang_states) > num_proj) &
2984	&too many projections defined')	2985	call io_error('param_get_projection: too many projections defined')
2985	else	2986	else
2986	if(counter+sites*sum(ang_states) > num_proj) call io_error('param_get_projection:&	2987	if(counter+sites*sum(ang_states) > num_proj) &
2987	& too many projections defined')	2988	call io_error('param_get_projection: too many projections defined')
2988	end if	2989	end if
2989	!	2990	!
2990	if(sites==-1) then	2991	if(sites==-1) then
Lines 3025-3032 Link Here
3025		3026
3026	! check there are enough projections and add random projections if required	3027	! check there are enough projections and add random projections if required
3027	if (.not. lpartrandom) then	3028	if (.not. lpartrandom) then
3028	if (counter.ne.num_proj) call io_error('param_get_projections:&	3029	if (counter.ne.num_proj) call io_error(&
3029	& Fewer projections defined than the number of Wannier functions requested')	3030	'param_get_projections: Fewer projections defined than the number of Wannier functions requested')
3030	else	3031	else
3031	call random_seed()	3032	call random_seed()
3032	do loop=counter+1,num_proj	3033	do loop=counter+1,num_proj