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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