<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;"><div class="postbody" style="margin: 0px; padding: 0px; line-height: 1.48em; color: rgb(51, 51, 51); width: 826.109375px; float: left; clear: both; font-family: Verdana, Helvetica, Arial, sans-serif; font-size: 10px;"><div class="content" style="margin: 0px; padding: 0px 0px 1px; min-height: 3em; overflow: hidden; line-height: 1.4em; font-family: 'Lucida Grande', 'Trebuchet MS', Verdana, Helvetica, Arial, sans-serif; font-size: 1.3em; color: rgb(0, 0, 0);">Dear all,<br style="margin: 0px; padding: 0px;"><br style="margin: 0px; padding: 0px;">I just found that the wannier90 interface does not suite to the VASP in the version of 2.0.x, </div><div class="content" style="margin: 0px; padding: 0px 0px 1px; min-height: 3em; overflow: hidden; line-height: 1.4em; font-family: 'Lucida Grande', 'Trebuchet MS', Verdana, Helvetica, Arial, sans-serif; font-size: 1.3em; color: rgb(0, 0, 0);">because in V2.0.1, additional variable proj_s and proj_s_qaxis cannot be provided from VASP internally.<br style="margin: 0px; padding: 0px;">About this issue, “Admin of VASP forum" had note like below in the vasp forum,<br style="margin: 0px; padding: 0px;"><br style="margin: 0px; padding: 0px;"><a href="http://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?f=3&t=14026&p=14030&hilit=wannier+2.0#p14030" class="postlink" style="margin: 0px; padding: 0px; direction: ltr; unicode-bidi: embed; text-decoration: none; color: rgb(93, 143, 189); border-bottom-width: 1px; border-bottom-style: solid; border-bottom-color: rgb(93, 143, 189);">http://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?f=3&t=14026&p=14030&hilit=<span class="posthilit" style="margin: 0px; padding: 0px 2px 1px; background-color: rgb(243, 191, 204); color: rgb(188, 42, 77);">wannier</span>+2.0#p14030</a><br style="margin: 0px; padding: 0px;">=====================================================================================================<br style="margin: 0px; padding: 0px;">Postby admin » 31 Oct 2013, 01:39<br style="margin: 0px; padding: 0px;"><br style="margin: 0px; padding: 0px;">The problem seems to be due to the new version of wannier90-2.0.0 (compiled with the current Intel compiler) <br style="margin: 0px; padding: 0px;">The variables list of wannier_setup (src/wannier_lib.F90) has two additions compared to wannier90-1.2: <br style="margin: 0px; padding: 0px;">proj_s_loc <br style="margin: 0px; padding: 0px;">proj_s_qaxis_loc <br style="margin: 0px; padding: 0px;">which are "optional, intent(out)". <br style="margin: 0px; padding: 0px;">VASP does not (yet) use these quantities, and as such, calls wannier_setup without them. <br style="margin: 0px; padding: 0px;">This should not be a problem, since these variables are declared as optionals, but apparently the ifort compiler messes up (we have not tried other compilers). <br style="margin: 0px; padding: 0px;">Solution: <br style="margin: 0px; padding: 0px;">1) delete these 2 parameters from the call list of wannier_setup in wannier_lib.F90 <br style="margin: 0px; padding: 0px;">2) comment out all lines in wannier_setup referring to these variables, <br style="margin: 0px; padding: 0px;">i.e., their declaration and a single if-clause.<br style="margin: 0px; padding: 0px;">Last edited by admin on 31 Oct 2013, 01:39, edited 1 time in total.<br style="margin: 0px; padding: 0px;">=====================================================================================================<br style="margin: 0px; padding: 0px;"><br style="margin: 0px; padding: 0px;">I have a quick question.<br style="margin: 0px; padding: 0px;"><br style="margin: 0px; padding: 0px;">Is there anyone who have not been encountered any serious problem (error) originated from those parameters?<br style="margin: 0px; padding: 0px;">The wannier90 manual says that these parameters are optional <br style="margin: 0px; padding: 0px;">but I'm not quite sure this is true for all the purpose in use of wannier90 within post process way.<br style="margin: 0px; padding: 0px;">For example, berry curvature related calculations, or spinor dependent calculations <br style="margin: 0px; padding: 0px;">In addition, does vasp work with spin-orbit calculations with library mode of wannier90, for both V1.2 and V2.0.x ?<br style="margin: 0px; padding: 0px;"><br style="margin: 0px; padding: 0px;">Sincerely,<br style="margin: 0px; padding: 0px;">HJ Kim.</div></div><dl class="postprofile" id="profile17457" style="margin: 5px 0px 10px; padding: 0px; min-height: 80px; color: rgb(102, 102, 102); border-left-width: 1px; border-left-style: solid; border-left-color: rgb(255, 255, 255); width: 239.125px; float: right; display: inline; font-family: Verdana, Helvetica, Arial, sans-serif; font-size: 10px;"><dt style="margin: 0px 0px 0px 8px; padding: 0px; line-height: 1.2em;"><a href="http://cms.mpi.univie.ac.at/vasp-forum/memberlist.php?mode=viewprofile&u=2483" style="margin: 0px; padding: 0px; direction: ltr; unicode-bidi: embed; color: rgb(16, 82, 137); text-decoration: none; font-weight: bold;">Infant</a></dt><dd style="margin: 0px 0px 0px 8px; padding: 0px; line-height: 1.2em;">Newbie<br style="margin: 0px; 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