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Thank you, Stepan!</div>
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We'll try this!</div>
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Best regards,<br>
Marcus<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Stepan Tsirkin <stepan.tsirkin@uzh.ch><br>
<b>Sent:</b> 16 October 2020 20:51<br>
<b>To:</b> Marcus Ekholm <marcus.ekholm@liu.se><br>
<b>Cc:</b> wannier@lists.quantum-espresso.org <wannier@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [Wannier] bcc Fe with VASP+Wannier90</font>
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<div class="" style="word-wrap:break-word; line-break:after-white-space">Dear Markus,
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<div class="">I did calculations for bcc Fe with spin-orbit (example18), and the spreads were quite equal (they differed in 5th digit), although I used a smaller grid of 8x8x8, and only 1000 iterations.</div>
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<div class="">I think you have to few bands in the calculation (14 per spin)</div>
<div class="">When I used 32 bands in total (16 per spin), I also had bad Wannier functions. With 64 bands it was much better. Try 32 bands per spin or more. </div>
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<div class="">Probably you may play with disentanglement windows - narrow the frozen window and extend the outer window.</div>
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<div class="">Regards,</div>
<div class="">Stepan.</div>
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<span class="" style="font-family:Helvetica; font-size:18px; font-style:normal; font-variant-caps: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; text-decoration:none; color:rgb(0,0,0); float:none; display:inline!important">Stepan
Tsirkin</span><br class="" style="font-family:Helvetica; font-size:18px; font-style:normal; font-variant-caps: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; text-decoration:none; color:rgb(0,0,0)">
<span class="" style="font-family:Helvetica; font-size:18px; font-style:normal; font-variant-caps: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; text-decoration:none; color:rgb(0,0,0); float:none; display:inline!important">University
of Zurich</span><br class="" style="font-family:Helvetica; font-size:18px; font-style:normal; font-variant-caps: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; text-decoration:none; color:rgb(0,0,0)">
<span class="" style="font-family:Helvetica; font-size:18px; font-style:normal; font-variant-caps: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; text-decoration:none; color:rgb(0,0,0); float:none; display:inline!important"><a href="mailto:stepan.tsirkin@uzh.ch" class="">stepan.tsirkin@uzh.ch</a></span><br class="x_Apple-interchange-newline" style="color:rgb(0,0,0); font-family:Helvetica; font-size:18px; font-style:normal; font-variant-caps: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; text-decoration:none">
<span style="color:rgb(0,0,0); font-family:Helvetica; font-size:18px; font-style:normal; font-variant-caps: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; text-decoration:none"></span><span><img id="x_2E60B879-2FF2-4DAD-8C36-30AC43823091" width="213" height="22" class="" data-outlook-trace="F:1|T:1" src="cid:B8278E93-B140-4764-8D01-D66183C3E242@ggaweb.ch"></span><br class="x_Apple-interchange-newline" style="color:rgb(0,0,0); font-family:Helvetica; font-size:18px; font-style:normal; font-variant-caps: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; text-decoration:none">
<span class="" style="font-family:Helvetica; font-size:18px; font-style:normal; font-variant-caps: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; text-decoration:none; color:rgb(0,0,0); float:none; display:inline!important"><a href="https:///wannier-berri.org" class="">https:///wannier-berri.org</a></span>
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<div class="">On 16 Oct 2020, at 14:31, Marcus Ekholm <<a href="mailto:marcus.ekholm@liu.se" class="">marcus.ekholm@liu.se</a>> wrote:</div>
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Dear all,</div>
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We are trying to reproduce example 8: bcc-Fe from the tutorial (v3.1), but with VASP. However, we find that the spread of all 9 Wannier functions are quite different. In the the solutions booklet, the spread of all 5 d-orbitals are identical to the 6th decimal,
but we get differences already in the 2nd or 3rd decimal. This seems to have some implications when we later use the Wannier Hamiltonian for other purposes.<span class="x_Apple-converted-space"> </span><br class="">
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How can we improve this? I use a<span class="x_Apple-converted-space"> </span><span lang="en-US" class="">Monkhorst-Pack 21x21x21 mesh for the VASP calculations and I have tried setting<span class="x_Apple-converted-space"> </span></span><span lang="en-US" class="">the
number of iterations (both num_iter and dis_num_iter) to 100000 and wait for convergence. We tried different<span lang="en-US" class=""><span class="x_Apple-converted-space"> </span>frozen windows, different numbers of steps, different k-meshes, different
initial projections, but we have never been able to reproduce the Quantum Espresso results</span>.<br class="">
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Has anyone tried bcc-Fe based on VASP?<br class="">
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Best,<br class="">
Marcus Ekholm</div>
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Linköping University<br class="">
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<span id="x_cid:6972015F-77D5-45F7-B27E-BFB16D6A1FA4@ggaweb.ch"><final_state_VASP_bccFe_up></span><span id="x_cid:B0D6FBDB-9444-4E89-9AAD-DE0E26460C1B@ggaweb.ch"><INCAR.Fe></span><span id="x_cid:0158D1FC-945E-4E98-B1C6-720F7D85BA4F@ggaweb.ch"><<a href="http://wannier90.up.win" class="">wannier90.up.win</a>></span><span class="" style="font-family:Helvetica; font-size:18px; font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none; float:none; display:inline!important">_______________________________________________</span><br class="" style="font-family:Helvetica; font-size:18px; font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none">
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mailing list</span><br class="" style="font-family:Helvetica; font-size:18px; font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none">
<a href="mailto:Wannier@lists.quantum-espresso.org" class="" style="font-family:Helvetica; font-size:18px; font-style:normal; font-variant-caps: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">Wannier@lists.quantum-espresso.org</a><br class="" style="font-family:Helvetica; font-size:18px; font-style:normal; font-variant-caps:normal; font-weight:normal; letter-spacing:normal; text-align:start; text-indent:0px; text-transform:none; white-space:normal; word-spacing:0px; text-decoration:none">
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