Dear wannier90 users/authors,<br><br>I have some convergence problems for one kinds of antiferromagnetic structures. <br><br>1. For some structures, it converge to different total spread for different spin (spin up: 204.960; spin down: 218.967 ). I am not sure it is right.<br>
2. And for some other structures, they have very slow convergence. ( the Delta Spread is still -0.102E+01 at 6000 Iteration. )<br><br>The relevant portion of input/output is below.<br>Could someone give me some idea about it? Any response will be highly appreciated.<br>
<br><span style="font-family:"Times New Roman","serif"" lang="EN-US">Thanks a lot,<br>
Yun Yang</span><br><br>--------------------------------input -------------------------------------<br><font size="1"><i>num_wann=273<br>num_bands=288<br><br>write_xyz = T<br>use_bloch_phases = false<br>iprint= 0<br>kmesh_tol=0.000001<br>
search_shells=12<br><br>dis_win_max = 6.6d0<br>dis_froz_max = 6.6d0<br>dis_num_iter = 200<br>dis_conv_tol = 1.0d-9<br>dis_conv_window = 20<br><br>num_iter = 3000<br>num_dump_cycles = 50<br>
num_print_cycles = 50<br>conv_tol = 1.0d-9<br>conv_window = 20<br><br>begin unit_cell_cart<br>
3.7845100 3.7845100 0.0000000<br> -3.7845100 3.7845100 0.0000000<br> 0.0000000 0.0000000 24.5299569<br>end unit_cell_cart<br><br>begin atoms_cart<br>O -1.0921385 2.4088291 1.8252586<br>
O -2.7756156 4.5809594 2.1393497<br>O 0.7082736 2.7943602 3.9900185<br>...<br>O 0.9577591 2.4313320 0.0062152<br>O 1.0055154 4.5917031 22.8282041<br>O -1.0807797 6.1075258 22.3838324<br>
Ti 0.8626886 2.7391920 1.8671318<br>Ti 0.8437991 2.7496945 5.8787678<br>Ti 0.8605979 2.7599011 9.9301707<br>Ti 0.8469372 6.5394526 1.8671320<br>Ti 0.8574395 6.5205642 5.8787681<br>
Ti 0.8676460 6.5373628 9.9301705<br>Fe1 0.8658522 2.7836692 13.9401049<br>Fe1 0.8407141 6.5252260 18.1598293<br>Fe1 0.8340616 2.7450507 22.2712639<br>Fe2 0.8914140 6.5426166 13.9401044<br>
Fe2 0.8484616 2.7329699 18.1598279<br>Fe2 0.8527955 6.5108253 22.2712648<br>Pb 2.8009749 4.6932647 11.9173422<br>Pb 2.7784213 4.6590583 3.8623337<br>Pb 2.7694058 4.6497561 7.8921138<br>
Pb -0.9835019 4.6932299 11.9173430<br>Pb -1.0177070 4.6706755 3.8623326<br>Pb -1.0270087 4.6616619 7.8921147<br>Bi -0.8992322 0.9947882 24.1623899<br>Bi -0.8788219 4.8469538 15.8531172<br>
Bi -0.8847488 1.0075145 20.0257920<br>Bi -0.8974663 4.7775330 24.1623905<br>Bi -0.8298123 1.0134344 15.8531163<br>Bi -0.8847394 4.7920174 20.0257938<br>end atoms_cart</i></font><br>
<br>--------------------------output of slow convergence ---------------------------------------------------------<br><font size="1"><i> +--------------------------------------------------------------------+<-- CONV<br>
| Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV<br> +--------------------------------------------------------------------+<-- CONV<br> 0 0.302E+04 0.0000000000 3018.8073804503 1.35 <-- CONV<br>
1 -0.211E+03 593.3584753528 2808.0050842612 24.37 <-- CONV<br> 60 -0.216E+02 40.5745863477 559.0956333879 1423.02 <-- CONV<br> 120 -0.408E+01 25.5247645416 364.6667507769 2817.40 <-- CONV<br>
180 -0.271E+02 25.0479925342 334.9080840874 4197.15 <-- CONV<br> 240 -0.958E-02 3.9459500641 257.0796991899 5577.72 <-- CONV<br>......<br><br> 2340 -0.883E+01 10.6302809602 461.6904093376 54906.15 <-- CONV<br>
2400 -0.131E+01 11.6467913061 360.4940697012 56256.80 <-- CONV<br> 2460 -0.310E+00 11.2637242429 350.7045045057 57661.03 <-- CONV<br> 2520 -0.141E+00 5.0814249412 343.5058238333 59067.39 <-- CONV<br>
2580 0.145E+04 11.8963919634 1720.9205589367 60475.19 <-- CONV<br> 2640 -0.252E+00 17.7236351947 687.1808548555 61912.97 <-- CONV<br> 2700 -0.980E+02 69.7570987576 713.8856599995 63347.75 <-- CONV<br>
2760 -0.146E+02 35.0834174784 317.7924512781 64778.08 <-- CONV<br> 2820 -0.126E+02 16.1100999806 429.5499556053 66224.50 <-- CONV<br> 2880 -0.806E+00 7.9652306641 340.6791136736 67659.84 <-- CONV<br>
2940 -0.102E+01 31.1404131228 319.7016524658 69099.76 <-- CONV</i></font><br><font size="1"><i> 3000 -0.291E+02 51.7853102534 408.5370262188 70484.98 <-- CONV</i></font><br><br><br><br>