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<div>Hi Gavin, </div>
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<div>I thought the w2w 2.0 had been included in wien2k 16.1.</div>
<div>In the Wien2k-Update information, it doesn’t mention there are updates for w2w coming with wien2k 18.2/18.1/17.1.</div>
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<div>Thanks, </div>
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<div>Jianxin </div>
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<span style="font-weight:bold">From: </span>Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>><br>
<span style="font-weight:bold">Reply-To: </span>A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>
<span style="font-weight:bold">Date: </span>Sunday, September 9, 2018 at 7:47 AM<br>
<span style="font-weight:bold">To: </span>"<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>" <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>
<span style="font-weight:bold">Subject: </span>Re: [Wien] A problem with wien2wannier<br>
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<div text="#000000" bgcolor="#FFFFFF">Which WIEN2k and wien2wannier (w2w) version is that error from? Looks like it might be from WIEN2k 14.2 and w2w 1.0.
<p>Many changes to WIEN2k [1] and w2w [2] have been made since then (which fixed bugs that existed in the old versions). Have you tried the latest WIEN2k 18.2 and w2w 2.0?</p>
Although, you may need to patch WIEN2k 18.2 for a few cases [3], and it looks like the write_inwf_lapw file for w2w in WIEN2k 18.2 might still have the same bug that existed in 17.1. If so, I think the same 17.1 fix [4] will still work in 18.2.<br>
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[1] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/updates/">
http://susi.theochem.tuwien.ac.at/reg_user/updates/</a><br>
[2] <a class="moz-txt-link-freetext" href="https://github.com/wien2wannier/wien2wannier/blob/master/NEWS">
https://github.com/wien2wannier/wien2wannier/blob/master/NEWS</a><br>
[3] <a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2">
https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2</a><br>
[4] <a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16099.html">
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16099.html</a><br>
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<div class="moz-cite-prefix">On 9/9/2018 6:10 AM, 倪昊旸 wrote:<br>
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<p class="MsoNormal">Dear all:</p>
<p class="MsoNormal"> When I initialize my calculation with wien2wannier. Such error always occurs when I execute write_win, no matter what parameters I choose before</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal" style="margin-left:.5in">forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal List-Directed Read</p>
<p class="MsoNormal" style="margin-left:.5in">Image PC Routine Line Source
</p>
<p class="MsoNormal" style="margin-left:.5in">write_win_backend 00000000004206A6 Unknown Unknown Unknown</p>
<p class="MsoNormal" style="margin-left:.5in">write_win_backend 0000000000446730 Unknown Unknown Unknown</p>
<p class="MsoNormal" style="margin-left:.5in">write_win_backend 000000000041234A kpoints_mp_get_km 1387 util_w2w.F</p>
<p class="MsoNormal" style="margin-left:.5in">write_win_backend 00000000004036FB MAIN__ 109 write_win_backend.f</p>
<p class="MsoNormal" style="margin-left:.5in">write_win_backend 0000000000402B2E Unknown Unknown Unknown</p>
<p class="MsoNormal" style="margin-left:.5in">libc-2.23.so 00002B4E4F250830 __libc_start_main Unknown Unknown</p>
<p class="MsoNormal" style="margin-left:.5in">write_win_backend 0000000000402A29 Unknown Unknown Unknown</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Basically the parameter is:<o:p></o:p></p>
<p class="MsoNormal">4*4*4 kmesh, no shifting; band 53 55, 1: dt2g<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Even I tried different projection, different site, different band index, the error still occurs.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Can anyone tell me what cause this error?<o:p></o:p></p>
<p class="MsoNormal">Thank you<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Haoyang Ni</p>
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