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Dear Conn,
<div class="">by looking into the source code, it seems to me that the restarting functionality is not implemented when the code is run in library mode…</div>
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<div class="">Best,</div>
<div class="">Giovanni</div>
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Giovanni Pizzi</div>
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Theory and Simulation of Materials and MARVEL, EPFL</div>
<div class=""><a href="http://people.epfl.ch/giovanni.pizzi" class="">http://people.epfl.ch/giovanni.pizzi</a></div>
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<a href="http://nccr-marvel.ch/en/people/profile/giovanni-pizzi" class="">http://nccr-marvel.ch/en/people/profile/giovanni-pizzi</a></div>
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<blockquote type="cite" class="">
<div class="">On 14 Jun 2016, at 16:22, Conn ORourke <<a href="mailto:conn.orourke@yahoo.co.uk" class="">conn.orourke@yahoo.co.uk</a>> wrote:</div>
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<div id="yui_3_16_0_ym19_1_1465913831413_2757" class="">Hi All, <br class="">
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<div id="yui_3_16_0_ym19_1_1465913831413_2758" class=""><br class="">
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<div id="yui_3_16_0_ym19_1_1465913831413_2759" class="">I am attempting to restart wannier90 run, in library mode using vasp, but it doesn't seem to work.
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<div id="yui_3_16_0_ym19_1_1465913831413_2695" class=""><br class="">
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<div id="yui_3_16_0_ym19_1_1465913831413_2760" class="">From the manual I gather that
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<div id="yui_3_16_0_ym19_1_1465913831413_2761" class=""><br class="">
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<div id="yui_3_16_0_ym19_1_1465913831413_2762" dir="ltr" class="">restart = default
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<div id="yui_3_16_0_ym19_1_1465913831413_2763" dir="ltr" class=""><br class="">
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<div id="yui_3_16_0_ym19_1_1465913831413_2764" dir="ltr" class="">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" class=""><br class="">
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<div id="yui_3_16_0_ym19_1_1465913831413_2766" dir="ltr" class="">I have a wannier90.win file with:</div>
<div id="yui_3_16_0_ym19_1_1465913831413_2767" dir="ltr" class=""><br class="">
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<div id="yui_3_16_0_ym19_1_1465913831413_2768" dir="ltr" class=""><font id="yui_3_16_0_ym19_1_1465913831413_2941" size="1" class=""><b id="yui_3_16_0_ym19_1_1465913831413_2940" class=""><i id="yui_3_16_0_ym19_1_1465913831413_2939" class=""> num_wann = 1632
! set to NBANDS by VASP<br id="yui_3_16_0_ym19_1_1465913831413_2808" class="">
<br id="yui_3_16_0_ym19_1_1465913831413_2809" class="">
exclude_bands : 1633-1984<br id="yui_3_16_0_ym19_1_1465913831413_2810" class="">
<br id="yui_3_16_0_ym19_1_1465913831413_2811" class="">
write_xyz = T Write *.xyz file<br id="yui_3_16_0_ym19_1_1465913831413_2812" class="">
num_dump_cycles = 200<br id="yui_3_16_0_ym19_1_1465913831413_2813" class="">
num_iter = 100000<br id="yui_3_16_0_ym19_1_1465913831413_2814" class="">
gamma_only = T<br id="yui_3_16_0_ym19_1_1465913831413_2815" class="">
restart = default<br id="yui_3_16_0_ym19_1_1465913831413_2816" class="">
conv_tol = 1E-04<br id="yui_3_16_0_ym19_1_1465913831413_2817" class="">
conv_window = 2<br id="yui_3_16_0_ym19_1_1465913831413_2818" class="">
<br id="yui_3_16_0_ym19_1_1465913831413_2819" class="">
use_bloch_phases = T<br id="yui_3_16_0_ym19_1_1465913831413_2820" class="">
<br id="yui_3_16_0_ym19_1_1465913831413_2821" class="">
begin unit_cell_cart<br id="yui_3_16_0_ym19_1_1465913831413_2822" class="">
15.8580660 -0.0483570 -0.0387720<br id="yui_3_16_0_ym19_1_1465913831413_2823" class="">
-0.0485530 15.8487510 -0.0334480<br id="yui_3_16_0_ym19_1_1465913831413_2824" class="">
-0.0388890 -0.0344920 15.9051820<br id="yui_3_16_0_ym19_1_1465913831413_2825" class="">
end unit_cell_cart</i></b></font><br id="yui_3_16_0_ym19_1_1465913831413_2826" class="">
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<div id="yui_3_16_0_ym19_1_1465913831413_2995" dir="ltr" class="">.</div>
<div id="yui_3_16_0_ym19_1_1465913831413_3026" dir="ltr" class="">.</div>
<div id="yui_3_16_0_ym19_1_1465913831413_2997" dir="ltr" class=""><br class="">
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<div id="yui_3_16_0_ym19_1_1465913831413_2998" dir="ltr" class=""><br class="">
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<div id="yui_3_16_0_ym19_1_1465913831413_2999" dir="ltr" class="">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" class=""><br class="">
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<div id="yui_3_16_0_ym19_1_1465913831413_3015" dir="ltr" class="">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" class=""><br class="">
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<div id="yui_3_16_0_ym19_1_1465913831413_3024" dir="ltr" class="">Many thanks, <br class="">
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<div id="yui_3_16_0_ym19_1_1465913831413_3025" dir="ltr" class="">Conn<br class="">
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<div id="yui_3_16_0_ym19_1_1465913831413_2996" dir="ltr" class=""><br class="">
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<div id="yui_3_16_0_ym19_1_1465913831413_2850" class=""><br class="">
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