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Hi,
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<div class="">I’m not sure of how the VASP interface works, but is it possible that you are relaxing the cell, and VASP (correctly, I guess) passes to Wannier90 the output (=relaxed) coordinates?</div>
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<div class="">Also, it is strongly suggested to sign your posts with your affiliation.</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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<div class="">On 18 May 2016, at 23:45, 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="yiv8534756938" class="">
<div id="yui_3_16_0_ym19_1_1463606983494_5725" class="">
<div id="yui_3_16_0_ym19_1_1463606983494_5724" style="background-color: rgb(255, 255, 255); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 16px;" class="">
<div id="yiv8534756938yui_3_16_0_ym19_1_1463606983494_2820" class="">Hi there, <br class="">
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<div id="yiv8534756938yui_3_16_0_ym19_1_1463606983494_4520" class=""><br class="">
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<div id="yiv8534756938yui_3_16_0_ym19_1_1463606983494_4519" dir="ltr" class="">I was wondering if anyone could explain a problem I am seeing with the wannier90 library compiled in VASP.</div>
<div id="yiv8534756938yui_3_16_0_ym19_1_1463606983494_4484" dir="ltr" class=""><br class="">
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<div id="yiv8534756938yui_3_16_0_ym19_1_1463606983494_4485" dir="ltr" class="">The problem is that the Cartesian coords in the seedname.win file generated by the library are different to that of the original POSCAR. Likewise the bond lengths from the wannier90_centres.xyz
file are different to that of the POSCAR file.<br class="">
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<div id="yiv8534756938yui_3_16_0_ym19_1_1463606983494_4559" dir="ltr" class=""><br class="">
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<div id="yiv8534756938yui_3_16_0_ym19_1_1463606983494_4560" dir="ltr" class="">For example:</div>
<div id="yiv8534756938yui_3_16_0_ym19_1_1463606983494_4561" dir="ltr" class="">
<div id="yui_3_16_0_ym19_1_1463606983494_5734" class=""><br class="">
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<div id="yiv8534756938yui_3_16_0_ym19_1_1463606983494_4562" dir="ltr" class="">For a POSCAR file with the following lattice:</div>
<div id="yui_3_16_0_ym19_1_1463606983494_5735" dir="ltr" class=""><br class="">
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<div id="yiv8534756938yui_3_16_0_ym19_1_1463606983494_4563" dir="ltr" class=""><i class=""><b class="">15.932414 0.0000000 0.00000000<br id="yui_3_16_0_ym19_1_1463606983494_5739" class="">
0.0000000 16.005113 0.00000000<br id="yui_3_16_0_ym19_1_1463606983494_5740" class="">
</b></i>
<div id="yui_3_16_0_ym19_1_1463606983494_5854" dir="ltr" class=""><i class=""><b class=""> 0.0000000 0.0000000 15.9324110</b></i></div>
<div id="yui_3_16_0_ym19_1_1463606983494_5855" dir="ltr" class=""><br class="">
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<div id="yui_3_16_0_ym19_1_1463606983494_5856" dir="ltr" class="">with the two first atoms:<br class="">
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<div id="yui_3_16_0_ym19_1_1463606983494_5857" dir="ltr" class=""><i id="yui_3_16_0_ym19_1_1463606983494_6166" class=""><b id="yui_3_16_0_ym19_1_1463606983494_6165" class="">Direct<br id="yiv8534756938yui_3_16_0_ym19_1_1463606983494_4572" class="">
0.1665762551037838 0.2052544038323533 0.1664989385925252<br id="yiv8534756938yui_3_16_0_ym19_1_1463606983494_4573" class="">
0.1796712991481728 0.1930070499806985 0.6768832070032641</b></i><br id="yiv8534756938yui_3_16_0_ym19_1_1463606983494_4574" class="">
<div id="yui_3_16_0_ym19_1_1463606983494_5858" class=""><br class="">
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<div id="yui_3_16_0_ym19_1_1463606983494_5859" dir="ltr" class="">and equivalent Cartesian coords:</div>
<div id="yui_3_16_0_ym19_1_1463606983494_5860" dir="ltr" class=""><br class="">
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<div id="yui_3_16_0_ym19_1_1463606983494_5867" dir="ltr" class=""><i id="yui_3_16_0_ym19_1_1463606983494_6155" class=""><b id="yui_3_16_0_ym19_1_1463606983494_6154" class=""> 2.653962 3.285120 2.652730<br id="yui_3_16_0_ym19_1_1463606983494_5874" class="">
2.862597 3.089100 10.784382</b></i></div>
<div id="yui_3_16_0_ym19_1_1463606983494_5962" dir="ltr" class=""><br class="">
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<div id="yui_3_16_0_ym19_1_1463606983494_5963" dir="ltr" class="">the wannier90.win file produced has:</div>
<div id="yui_3_16_0_ym19_1_1463606983494_5964" dir="ltr" class=""><i class=""><b class=""><br class="">
</b></i></div>
<div id="yui_3_16_0_ym19_1_1463606983494_5965" dir="ltr" class=""><i id="yui_3_16_0_ym19_1_1463606983494_6146" class=""><b id="yui_3_16_0_ym19_1_1463606983494_6145" class="">begin unit_cell_cart<br id="yui_3_16_0_ym19_1_1463606983494_5984" class="">
15.9324140 0.0000000 0.0000000<br id="yui_3_16_0_ym19_1_1463606983494_5985" class="">
0.0000000 16.0051130 0.0000000<br id="yui_3_16_0_ym19_1_1463606983494_5986" class="">
0.0000000 0.0000000 15.9324110<br id="yui_3_16_0_ym19_1_1463606983494_5987" class="">
end unit_cell_cart<br id="yui_3_16_0_ym19_1_1463606983494_5988" class="">
<br id="yui_3_16_0_ym19_1_1463606983494_5989" class="">
begin atoms_cart<br id="yui_3_16_0_ym19_1_1463606983494_5990" class="">
Mg 2.6899086 3.2554542 2.6535155<br id="yui_3_16_0_ym19_1_1463606983494_5991" class="">
Mg 2.8794998 3.0745452 10.7780014</b></i><br id="yui_3_16_0_ym19_1_1463606983494_5992" class="">
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<div id="yui_3_16_0_ym19_1_1463606983494_6004" dir="ltr" class=""><br class="">
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<div id="yui_3_16_0_ym19_1_1463606983494_6067" dir="ltr" class="">If I generate the wannier90.win file by hand, and explicitly enter the correct Cartesian positions of the atoms into the atoms_cart block, those in the wannier90.wout file are again different.
I also noticed that in the output file it says:</div>
<div id="yui_3_16_0_ym19_1_1463606983494_6097" dir="ltr" class=""><br class="">
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<div id="yui_3_16_0_ym19_1_1463606983494_6098" dir="ltr" class=""><b id="yui_3_16_0_ym19_1_1463606983494_6127" class=""><i id="yui_3_16_0_ym19_1_1463606983494_6123" class=""> Ignoring <atoms_cart> in input file</i></b></div>
<div id="yui_3_16_0_ym19_1_1463606983494_6229" dir="ltr" class=""><br class="">
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<div id="yui_3_16_0_ym19_1_1463606983494_6242" dir="ltr" class="">Is there some reason why the atoms_cart block doesn't get read, or a flag to set the code to read it.<br class="">
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<div id="yui_3_16_0_ym19_1_1463606983494_6068" dir="ltr" class=""><br class="">
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<div id="yui_3_16_0_ym19_1_1463606983494_6357" dir="ltr" class="">
<div id="yui_3_16_0_ym19_1_1463606983494_6356" class="">Are these problems as a result of the compilation, or something else?</div>
<div id="yui_3_16_0_ym19_1_1463606983494_6358" class=""><br class="">
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<div id="yui_3_16_0_ym19_1_1463606983494_6359" class="">Many thanks!<br class="">
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