<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="yiv8534756938"><div id="yui_3_16_0_ym19_1_1463606983494_5725"><div id="yui_3_16_0_ym19_1_1463606983494_5724" style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px;"><div id="yiv8534756938yui_3_16_0_ym19_1_1463606983494_2820">Hi there, <br></div><div id="yiv8534756938yui_3_16_0_ym19_1_1463606983494_4520"><br></div><div id="yiv8534756938yui_3_16_0_ym19_1_1463606983494_4519" dir="ltr">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"><br></div><div id="yiv8534756938yui_3_16_0_ym19_1_1463606983494_4485" dir="ltr">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></div><div id="yiv8534756938yui_3_16_0_ym19_1_1463606983494_4559" dir="ltr"><br></div><div id="yiv8534756938yui_3_16_0_ym19_1_1463606983494_4560" dir="ltr">For example:</div><div id="yiv8534756938yui_3_16_0_ym19_1_1463606983494_4561" dir="ltr"><div id="yui_3_16_0_ym19_1_1463606983494_5734"><br></div></div><div id="yiv8534756938yui_3_16_0_ym19_1_1463606983494_4562" dir="ltr">For a POSCAR file with the following lattice:</div><div id="yui_3_16_0_ym19_1_1463606983494_5735" dir="ltr"><br></div><div id="yiv8534756938yui_3_16_0_ym19_1_1463606983494_4563" dir="ltr"><i><b>15.932414 0.0000000 0.00000000<br id="yui_3_16_0_ym19_1_1463606983494_5739"> 0.0000000 16.005113 0.00000000<br id="yui_3_16_0_ym19_1_1463606983494_5740"></b></i><div id="yui_3_16_0_ym19_1_1463606983494_5854" dir="ltr"><i><b> 0.0000000 0.0000000 15.9324110</b></i></div><div id="yui_3_16_0_ym19_1_1463606983494_5855" dir="ltr"><br></div><div id="yui_3_16_0_ym19_1_1463606983494_5856" dir="ltr">with the two first atoms:<br></div></div><div id="yui_3_16_0_ym19_1_1463606983494_5857" dir="ltr"><i id="yui_3_16_0_ym19_1_1463606983494_6166"><b id="yui_3_16_0_ym19_1_1463606983494_6165">Direct<br id="yiv8534756938yui_3_16_0_ym19_1_1463606983494_4572"> 0.1665762551037838 0.2052544038323533 0.1664989385925252<br id="yiv8534756938yui_3_16_0_ym19_1_1463606983494_4573"> 0.1796712991481728 0.1930070499806985 0.6768832070032641</b></i><br id="yiv8534756938yui_3_16_0_ym19_1_1463606983494_4574"><div id="yui_3_16_0_ym19_1_1463606983494_5858"><br></div><div id="yui_3_16_0_ym19_1_1463606983494_5859" dir="ltr">and equivalent Cartesian coords:</div><div id="yui_3_16_0_ym19_1_1463606983494_5860" dir="ltr"><br></div><div id="yui_3_16_0_ym19_1_1463606983494_5867" dir="ltr"><i id="yui_3_16_0_ym19_1_1463606983494_6155"><b id="yui_3_16_0_ym19_1_1463606983494_6154"> 2.653962 3.285120 2.652730<br id="yui_3_16_0_ym19_1_1463606983494_5874"> 2.862597 3.089100 10.784382</b></i></div><div id="yui_3_16_0_ym19_1_1463606983494_5962" dir="ltr"><br></div><div id="yui_3_16_0_ym19_1_1463606983494_5963" dir="ltr">the wannier90.win file produced has:</div><div id="yui_3_16_0_ym19_1_1463606983494_5964" dir="ltr"><i><b><br></b></i></div><div id="yui_3_16_0_ym19_1_1463606983494_5965" dir="ltr"><i id="yui_3_16_0_ym19_1_1463606983494_6146"><b id="yui_3_16_0_ym19_1_1463606983494_6145">begin unit_cell_cart<br id="yui_3_16_0_ym19_1_1463606983494_5984"> 15.9324140 0.0000000 0.0000000<br id="yui_3_16_0_ym19_1_1463606983494_5985"> 0.0000000 16.0051130 0.0000000<br id="yui_3_16_0_ym19_1_1463606983494_5986"> 0.0000000 0.0000000 15.9324110<br id="yui_3_16_0_ym19_1_1463606983494_5987">end unit_cell_cart<br id="yui_3_16_0_ym19_1_1463606983494_5988"><br id="yui_3_16_0_ym19_1_1463606983494_5989">begin atoms_cart<br id="yui_3_16_0_ym19_1_1463606983494_5990">Mg 2.6899086 3.2554542 2.6535155<br id="yui_3_16_0_ym19_1_1463606983494_5991">Mg 2.8794998 3.0745452 10.7780014</b></i><br id="yui_3_16_0_ym19_1_1463606983494_5992"></div><div id="yui_3_16_0_ym19_1_1463606983494_6004" dir="ltr"><br></div><div id="yui_3_16_0_ym19_1_1463606983494_6067" dir="ltr">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"><br></div><div id="yui_3_16_0_ym19_1_1463606983494_6098" dir="ltr"><b id="yui_3_16_0_ym19_1_1463606983494_6127"><i id="yui_3_16_0_ym19_1_1463606983494_6123"> Ignoring <atoms_cart> in input file</i></b></div><div id="yui_3_16_0_ym19_1_1463606983494_6229" dir="ltr"><br></div><div id="yui_3_16_0_ym19_1_1463606983494_6242" dir="ltr">Is there some reason why the atoms_cart block doesn't get read, or a flag to set the code to read it.<br></div><div id="yui_3_16_0_ym19_1_1463606983494_6068" dir="ltr"><br></div></div><div id="yui_3_16_0_ym19_1_1463606983494_6357" dir="ltr"><div id="yui_3_16_0_ym19_1_1463606983494_6356">Are these problems as a result of the compilation, or something else?</div><div id="yui_3_16_0_ym19_1_1463606983494_6358"><br></div><div id="yui_3_16_0_ym19_1_1463606983494_6359">Many thanks!<br></div></div></div></div></div></div></body></html>