<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px"><div id="yui_3_16_0_ym19_1_1465913831413_2757">Hi All, <br></div><div id="yui_3_16_0_ym19_1_1465913831413_2758"><br></div><div id="yui_3_16_0_ym19_1_1465913831413_2759">I am attempting to restart wannier90 run, in library mode using vasp, but it doesn't seem to work. <br></div><div id="yui_3_16_0_ym19_1_1465913831413_2695"><br></div><div id="yui_3_16_0_ym19_1_1465913831413_2760">From the manual I gather that <br></div><div id="yui_3_16_0_ym19_1_1465913831413_2761"><br></div><div id="yui_3_16_0_ym19_1_1465913831413_2762" dir="ltr">restart = default <br></div><div id="yui_3_16_0_ym19_1_1465913831413_2763" dir="ltr"><br></div><div id="yui_3_16_0_ym19_1_1465913831413_2764" dir="ltr">should be the setting to get the wannierisation procedure to restart using the wannier90.chk file, but it seems to start from the beginning of the run.</div><div id="yui_3_16_0_ym19_1_1465913831413_2765" dir="ltr"><br></div><div id="yui_3_16_0_ym19_1_1465913831413_2766" dir="ltr">I have a wannier90.win file with:</div><div id="yui_3_16_0_ym19_1_1465913831413_2767" dir="ltr"><br></div><div id="yui_3_16_0_ym19_1_1465913831413_2768" dir="ltr"><font id="yui_3_16_0_ym19_1_1465913831413_2941" size="1"><b id="yui_3_16_0_ym19_1_1465913831413_2940"><i id="yui_3_16_0_ym19_1_1465913831413_2939"> num_wann = 1632 ! set to NBANDS by VASP<br id="yui_3_16_0_ym19_1_1465913831413_2808"><br id="yui_3_16_0_ym19_1_1465913831413_2809"> exclude_bands : 1633-1984<br id="yui_3_16_0_ym19_1_1465913831413_2810"><br id="yui_3_16_0_ym19_1_1465913831413_2811">write_xyz = T Write *.xyz file<br id="yui_3_16_0_ym19_1_1465913831413_2812">num_dump_cycles = 200<br id="yui_3_16_0_ym19_1_1465913831413_2813">num_iter = 100000<br id="yui_3_16_0_ym19_1_1465913831413_2814">gamma_only = T<br id="yui_3_16_0_ym19_1_1465913831413_2815">restart = default<br id="yui_3_16_0_ym19_1_1465913831413_2816">conv_tol = 1E-04<br id="yui_3_16_0_ym19_1_1465913831413_2817">conv_window = 2<br id="yui_3_16_0_ym19_1_1465913831413_2818"><br id="yui_3_16_0_ym19_1_1465913831413_2819">use_bloch_phases = T<br id="yui_3_16_0_ym19_1_1465913831413_2820"><br id="yui_3_16_0_ym19_1_1465913831413_2821">begin unit_cell_cart<br id="yui_3_16_0_ym19_1_1465913831413_2822"> 15.8580660 -0.0483570 -0.0387720<br id="yui_3_16_0_ym19_1_1465913831413_2823"> -0.0485530 15.8487510 -0.0334480<br id="yui_3_16_0_ym19_1_1465913831413_2824"> -0.0388890 -0.0344920 15.9051820<br id="yui_3_16_0_ym19_1_1465913831413_2825">end unit_cell_cart</i></b></font><br id="yui_3_16_0_ym19_1_1465913831413_2826">.</div><div id="yui_3_16_0_ym19_1_1465913831413_2995" dir="ltr">.</div><div id="yui_3_16_0_ym19_1_1465913831413_3026" dir="ltr">.</div><div id="yui_3_16_0_ym19_1_1465913831413_2997" dir="ltr"><br></div><div id="yui_3_16_0_ym19_1_1465913831413_2998" dir="ltr"><br></div><div id="yui_3_16_0_ym19_1_1465913831413_2999" dir="ltr">And the .chk file has been written out from a previous run.</div><div id="yui_3_16_0_ym19_1_1465913831413_3007" dir="ltr"><br></div><div id="yui_3_16_0_ym19_1_1465913831413_3015" dir="ltr">Is this something to do with the code being used in library mode from VASP, and if so how to I force the restart procedure to work correctly?</div><div id="yui_3_16_0_ym19_1_1465913831413_3023" dir="ltr"><br></div><div id="yui_3_16_0_ym19_1_1465913831413_3024" dir="ltr">Many thanks, <br></div><div id="yui_3_16_0_ym19_1_1465913831413_3025" dir="ltr">Conn<br></div><div id="yui_3_16_0_ym19_1_1465913831413_2996" dir="ltr"><br></div><div id="yui_3_16_0_ym19_1_1465913831413_2850"><br></div></div></body></html>