<div dir="ltr"><div><div><div><div><div><div><div>Dear all,<br><br></div>I would like to enhance my convergence for my wannier initial and final states. See the below for my ips and outputs. can any any one suggest me for my inputs !!!<br><br></div>Thanks in advance<br><br></div>With regards<br></div>S. Appalakondaiah<br></div>Postdoctoral scholar<br></div>SAINT, SKKU<br><br>     Initial Wannier projections<br> <br>     (   0.00000   0.00000   0.50000) :  l =   2 mr =   1<br>     (   0.00000   0.00000   0.50000) :  l =   2 mr =   2<br>     (   0.00000   0.00000   0.50000) :  l =   2 mr =   3<br>     (   0.00000   0.00000   0.50000) :  l =   2 mr =   4<br>     (   0.00000   0.00000   0.50000) :  l =   2 mr =   5<br>     (   0.33333   0.66667   0.56936) :  l =   1 mr =   1<br>     (   0.33333   0.66667   0.56936) :  l =   1 mr =   2<br>     (   0.33333   0.66667   0.56936) :  l =   1 mr =   3<br>     (   0.33333   0.66667   0.43064) :  l =   1 mr =   1<br>     (   0.33333   0.66667   0.43064) :  l =   1 mr =   2<br>     (   0.33333   0.66667   0.43064) :  l =   1 mr =   3<br>     Wannier Function centers (cartesian, alat) and spreads (ang):<br> <br>     (  -0.02096  -0.00223  -3.48836) :   1.75314<br>     (  -0.00664  -0.00003   3.48837) :   1.84613<br>     (   0.00623   0.00002   3.48837) :   1.84100<br>     (   0.13001  -0.00049  -3.48837) :   1.17645<br>     (  -0.10795   0.00272  -3.48836) :   1.15939<br>     (   0.14972   0.52279  -2.93224) :   1.37997<br>     (   0.42706   0.50949  -2.93714) :   1.39164<br>     (   0.27779   0.44727  -3.01302) :   1.92879<br>     (   0.15175   0.45475   2.93410) :   1.38915<br>     (   0.42621   0.47244   2.93870) :   1.40062<br>     (   0.27659   0.55403   3.00959) :   1.89966<br><br></div>Wannier input<br>begin projections<br> Nb:d<br> Se:p<br>end projections<br>num_wann  11<br>iprint   2<br>dis_win_min -1000.000<br>dis_win_max  1000.000<br>dis_froz_min -1000.000<br>dis_froz_max  -900.000<br>num_iter     300<br> guiding_centres = true                                                         <br>                                                                                <br>                                                                                <br>                    <br> bands_plot = .true.                                                            <br>                                                                                <br>                                                                                <br>                    <br> begin kpoint_path                                                              <br>                                                                                <br>                                                                                <br>                    <br> G 0.00 0.00 0.00 M 0.50 0.00 0.00                                              <br>                                                                                <br>                                                                                <br>                    <br> M 0.50 0.00 0.00 K 0.33 0.33 0.00                                              <br>                                                                                <br>                                                                                <br>                    <br> K 0.33 0.33 0.00 G 0.00 0.00 0.00                                              <br>                                                                                <br>                                                                                <br>                    <br> end kpoint_path                                                                <br>                                                                                <br>                                                                                <br>                    <br> bands_plot_format = gnuplot                 <br></div>