<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<div class="">Dear all,</div>
<div class=""><br class="">
</div>
<div class="">I attach the result of example11 of wannier90 for saving time to reproduce the problem.</div>
<div class=""><br class="">
</div>
<div class="">This is what I hope to get and is obtained without any option,</div>
<div class="">
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> Extraction of optimally-connected subspace</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ------------------------------------------</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> +---------------------------------------------------------------------+<-- DIS</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> +---------------------------------------------------------------------+<-- DIS</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> 1 20.71708776 20.71708776 0.000E+00 0.00 <-- DIS</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> 2 20.71708776 20.71708776 0.000E+00 0.00 <-- DIS</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> 3 20.71708776 20.71708776 0.000E+00 0.00 <-- DIS</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class="">
</div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> <<< Delta < 1.000E-10 over 3 iterations >>></span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> <<< Disentanglement convergence criteria satisfied >>></span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class="">
</div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> Final Omega_I 20.71708776 (Bohr^2)</span></div>
</div>
<div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class="">
</span></div>
<div class="">If I use -nb 2 option, I instead get</div>
<div class="">
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> Extraction of optimally-connected subspace</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ------------------------------------------</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> +---------------------------------------------------------------------+<-- DIS</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> +---------------------------------------------------------------------+<-- DIS</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> 1 -425.57456453 -425.57456453 -1.110E-16 0.00 <-- DIS</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> 2 -425.57456453 -425.57456453 -1.110E-16 0.00 <-- DIS</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> 3 -425.57456453 -425.57456453 -1.110E-16 0.00 <-- DIS</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class="">
</div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> <<< Delta < 1.000E-10 over 3 iterations >>></span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> <<< Disentanglement convergence criteria satisfied >>></span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class="">
</div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> Final Omega_I -425.57456453 (Bohr^2)</span></div>
</div>
<div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class="">
</span></div>
<div class=""><span style="font-variant-ligatures: no-common-ligatures" class="">Furthermore, If I use -nb 12 I get</span></div>
<div class=""><span style="font-variant-ligatures: no-common-ligatures" class="">
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> Extraction of optimally-connected subspace</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> ------------------------------------------</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> +---------------------------------------------------------------------+<-- DIS</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> +---------------------------------------------------------------------+<-- DIS</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> 1 ************** ************** 0.000E+00 0.00 <-- DIS</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> 2 ************** ************** 0.000E+00 0.00 <-- DIS</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> 3 ************** ************** 0.000E+00 0.00 <-- DIS</span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class="">
</div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> <<< Delta < 1.000E-10 over 3 iterations >>></span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> <<< Disentanglement convergence criteria satisfied >>></span></div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; min-height: 13px;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""></span><br class="">
</div>
<div style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo;" class="">
<span style="font-variant-ligatures: no-common-ligatures" class=""> Final Omega_I ************** (Bohr^2)</span></div>
<div class=""><span style="font-variant-ligatures: no-common-ligatures" class=""><br class="">
</span></div>
</span></div>
<div class="">============================================</div>
<div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<div>Minkyu Park</div>
<div>Research Institute of Basic Sciences, University of Ulsan,</div>
<div>Republic of Korea</div>
<div>============================================</div>
</div>
</div>
</div>
</div>
</div>
</div>
<div><br class="">
<blockquote type="cite" class="">
<div class="">On 9 Mar 2020, at 11:53 PM, 박민규 <<a href="mailto:minkyupark@ulsan.ac.kr" class="">minkyupark@ulsan.ac.kr</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<div class="">Dear all users,</div>
<div class=""><br class="">
</div>
<div class="">Although this might be already known, I want to report my observation in case someone has the same problem but cannot find any hint.</div>
<div class=""><br class="">
</div>
<div class="">I found that if nband (or nb) option is used in pw2wannier90 step, wannier90 incorrectly gives negative values for Omega_I which is positive quantity by definition. The values also depend on how many cores I used.</div>
<div class="">I used following command after scf and nscf calculations (you can try to reproduce simply using e.g. example11 of wannier90)</div>
<div class="">mpirun -n 36 ~/wannier90-3.1.0/wannier90.x -pp wannier</div>
<div class="">mpirun -n 36 ~/qe-6.5/bin/pw2wannier90.x -nb 3 -nt 3 -in pw2wan.in > pw2wan.out</div>
<div class="">mpirun -n 36 ~/wannier90-3.1.0/wannier90.x wannier</div>
<div class=""><br class="">
</div>
<div class="">Someone already reported this negative Omega_I problem long time ago in a different context:</div>
<div class=""><a href="https://lists.quantum-espresso.org/pipermail/wannier/2008-September/000196.html" class="">https://lists.quantum-espresso.org/pipermail/wannier/2008-September/000196.html</a></div>
<div class=""><br class="">
</div>
<div class="">If I change second one (pw2wannier90.x) to this</div>
<div class="">mpirun -n 36 ~/qe-6.5/bin/pw2wannier90.x -nt 3 -in pw2wan.in > pw2wan.out</div>
<div class="">Omega_I has positive value and does not depend on how many cores I used.</div>
<div class="">Actually nt option does not change the computation time much.</div>
<div class=""><br class="">
</div>
<div class="">I guess it is good to add an error or warning message like the error message when nk option is used:</div>
<div class="">
<div class="">Error in routine pw2wannier90 (9):</div>
<div class=""> pools not implemented</div>
</div>
<div class=""><br class="">
</div>
<div class="">Best regards,</div>
<div class="">============================================</div>
<div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
<div class="">Minkyu Park</div>
<div class="">Research Institute of Basic Sciences, University of Ulsan,</div>
<div class="">Republic of Korea</div>
<div class="">============================================</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br class="">
</div>
_______________________________________________<br class="">
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">
users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class="">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
</blockquote>
</div>
<br class="">
</body>
</html>