[Pw_forum] Projection sites for convergence for my wannier initial and final states

[Kondaiah Samudrala]

Dear all,

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 !!!

Thanks in advance

With regards
S. Appalakondaiah
Postdoctoral scholar
SAINT, SKKU

     Initial Wannier projections

     (   0.00000   0.00000   0.50000) :  l =   2 mr =   1
     (   0.00000   0.00000   0.50000) :  l =   2 mr =   2
     (   0.00000   0.00000   0.50000) :  l =   2 mr =   3
     (   0.00000   0.00000   0.50000) :  l =   2 mr =   4
     (   0.00000   0.00000   0.50000) :  l =   2 mr =   5
     (   0.33333   0.66667   0.56936) :  l =   1 mr =   1
     (   0.33333   0.66667   0.56936) :  l =   1 mr =   2
     (   0.33333   0.66667   0.56936) :  l =   1 mr =   3
     (   0.33333   0.66667   0.43064) :  l =   1 mr =   1
     (   0.33333   0.66667   0.43064) :  l =   1 mr =   2
     (   0.33333   0.66667   0.43064) :  l =   1 mr =   3
     Wannier Function centers (cartesian, alat) and spreads (ang):

     (  -0.02096  -0.00223  -3.48836) :   1.75314
     (  -0.00664  -0.00003   3.48837) :   1.84613
     (   0.00623   0.00002   3.48837) :   1.84100
     (   0.13001  -0.00049  -3.48837) :   1.17645
     (  -0.10795   0.00272  -3.48836) :   1.15939
     (   0.14972   0.52279  -2.93224) :   1.37997
     (   0.42706   0.50949  -2.93714) :   1.39164
     (   0.27779   0.44727  -3.01302) :   1.92879
     (   0.15175   0.45475   2.93410) :   1.38915
     (   0.42621   0.47244   2.93870) :   1.40062
     (   0.27659   0.55403   3.00959) :   1.89966

Wannier input
begin projections
 Nb:d
 Se:p
end projections
num_wann  11
iprint   2
dis_win_min -1000.000
dis_win_max  1000.000
dis_froz_min -1000.000
dis_froz_max  -900.000
num_iter     300
 guiding_centres =
true





 bands_plot =
.true.





 begin
kpoint_path





 G 0.00 0.00 0.00 M 0.50 0.00
0.00





 M 0.50 0.00 0.00 K 0.33 0.33
0.00





 K 0.33 0.33 0.00 G 0.00 0.00
0.00





 end
kpoint_path





 bands_plot_format = gnuplot
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