<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">this error means that at least one of the components of the direct lattice vectors read from the nnkp file [rlatt(i,j)] does not match (within a threshold that in pw2wannier90.x is fixed to 10^-6 if I well remember) the same component read from the outdir of the pw.x run [at(i,j)]. This is quite strange because the nnkp file is generated directly from the seedname.win, where you exactly copied the same lattice vectors as in the input of pw.x.<div class=""><br class=""></div><div class="">Maybe it is a stupid suggestion, what I would do is to write all the components (in both *win and *.nscf.in) of the cell parameters with at most 6 digits (you don’t actually need so many digits to represent atomic positions and/or cell parameters, nothing will change with less significant digits) and see if it works. </div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Giovanni<br class=""><div class=""><br class=""></div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 28 Oct 2015, at 10:51, Kenan Song <<a href="mailto:kenan.song@icn.cat" class="">kenan.song@icn.cat</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div style="font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; direction: ltr; font-family: Tahoma; font-size: 10pt;" class="">Dear All,<br class=""><br class="">I am a new user of wannier90 code. I am trying to do band structure calculation by wannier90 code but after I executed pw2wannier90.x command, I got an error message, saying that Error in routine pw2wannier90 (12): Direct lattice mismatch. I cannot figure out what is wrong with my calculation. I upload my input file into the attachment. Would you anyone give me some suggestions on how to sort it out?<br class=""><br class="">Many thanks in advance.<br class=""><br class="">Kenan Song<br class=""></div><span id="cid:6C7C12B2-DE62-458F-9BAB-5C63A1073858"><3QLBi2Se3.nscf.in></span><span id="cid:07F9D8E9-C26A-4429-A914-BDA75E0ABCBC"><3QLBi2Se3.win></span><span id="cid:675BA33D-5698-406F-9131-05045F7DD6B0"><3QLBi2Se3.pw2wan.in></span><span id="cid:CA83A81E-F6DE-4448-BBA5-71C8660B2757"><3QLBi2Se3.nnkp></span><span id="cid:D0D9BDFE-8B9A-4723-8253-9B9F70E6DD8B"><3QLBi2Se3.pw2wan.out></span><span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">_______________________________________________</span><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">Wannier mailing list</span><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><a href="mailto:Wannier@quantum-espresso.org" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">Wannier@quantum-espresso.org</a><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><a href="http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier</a></div></blockquote></div><br class=""></div></div></body></html>