<html><head><style>p{margin-top:0px;margin-bottom:0px;}</style></head><body><div style="font-size:14px; font-family:Gulim,굴림,sans-serif;"><span style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);">Dear wannier users,</span><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><br></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);">I have three questions regarding Wannier90 program. I'd appreciate it if you could share similar experiences or advice.</div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><br></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);">1. DFT Band vs. Wannier Band Energy Discrepancies</div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"> When calculating the DFT band and the Wannier band and directly comparing the energies at the same k-point for each band, a difference of approximately 1.0d-1 to 1.0d-8 eV is observed. Generally, what level of error is considered "well-Wannierized"? (Of course, the k-point sampling matches. Looking at the Wannier90 tutorial file, there's a noticeable difference between the DFT band and the Wannier band plot. If it's visible in the figure, it must be a fairly large energy difference. Is this correct?)</div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><br></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);">2. Semiconductor calculations</div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"> In semiconductor systems, the valence bands are often well-matched, but the conduction bands are not. What are the main causes of this problem? Also, the common advice is to "include a small range of CBM in the frozen window." Is this the right approach?</div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><br></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);">3. GW interpolation</div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"> When performing GW interpolation, the example<span> </span><span style="font-weight:bold">spread</span><span> </span>sometimes appears abnormally large, as shown below. Are there any practical methods or tips for reducing the spread in these situations?</div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><br></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);">example)</div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);">----------</div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> Final State</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 1 ( 0.372766, 0.271454, 0.100115 ) <span> </span></span><span style="font-weight:bold">8.87768007</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 2 ( 0.346249, 0.302240, 0.077516 ) <span> </span></span><span style="font-weight:bold">8.52974539</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 3 ( 0.956188, -1.596142, -1.585203 ) <span> </span></span><span style="font-weight:bold">6.79466576</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 4 ( 0.846529, -1.265707, -1.314245 ) <span> </span></span><span style="font-weight:bold">6.88845477</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 5 ( -1.559035, 0.934612, -1.539765 ) <span> </span></span><span style="font-weight:bold">6.84836086</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 6 ( -1.485984, 0.895648, -1.506476 ) </span><span style="font-weight:bold"><span> </span>6.84063641</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 7 ( 0.001865, -0.046586, -0.038040 ) </span><span style="font-weight:bold"><span> </span>6.32797742</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 8 ( -0.015611, 0.007019, -0.016586 ) <span> </span></span><span style="font-weight:bold">6.19032592</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 9 ( 2.736587, 2.395840, 2.681191 ) <span> </span></span><span style="font-weight:bold">3.32470432</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 10 ( 2.708292, 2.346611, 2.696151 ) <span> </span></span><span style="font-weight:bold">3.54016326</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 11 ( 3.978830, 2.338176, 2.495150 ) </span><span style="font-weight:bold">11.21574562</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 12 ( 4.065804, 2.432744, 2.491568 ) </span><span style="font-weight:bold">10.51734314</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 13 ( 2.407247, 2.765620, 2.725119 ) <span> </span></span><span style="font-weight:bold">3.10145325</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 14 ( 2.507236, 2.783624, 2.679231 ) <span> </span></span><span style="font-weight:bold">2.94491143</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 15 ( 2.416386, 3.956995, 2.508559 ) </span><span style="font-weight:bold">12.16683265</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 16 ( 2.547707, 3.808478, 2.527233 ) </span><span style="font-weight:bold">13.94873621</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 17 ( 2.799901, 2.787311, 2.490126 ) <span> </span></span><span style="font-weight:bold">2.72683243</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 18 ( 2.752923, 2.802438, 2.557549 ) <span> </span></span><span style="font-weight:bold">2.64088968</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 19 ( 2.603858, 2.616160, 3.779997 ) </span><span style="font-weight:bold">14.13766140</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 20 ( 2.670033, 2.661026, 3.723072 ) </span><span style="font-weight:bold">14.56538142</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 21 ( 1.847802, 1.851559, 7.111413 ) <span> </span></span><span style="font-weight:bold">6.21201839</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 22 ( 1.919903, 1.792560, 7.134523 ) <span> </span></span><span style="font-weight:bold">6.13615812</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 23 ( 7.062253, 1.721907, 2.052594 ) <span> </span></span><span style="font-weight:bold">9.15177271</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 24 ( 5.666186, 0.286729, 2.746048 ) </span><span style="font-weight:bold"><span> </span>6.62187501</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 25 ( 0.221796, 5.652035, 2.778891 ) <span> </span></span><span style="font-weight:bold">6.70473982</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 26 ( 1.704720, 7.043909, 2.077182 ) </span><span style="font-weight:bold"><span> </span>8.93031270</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 27 ( 1.185488, 1.174497, 3.638038 ) <span> </span></span><span style="font-weight:bold">1.59968796</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 28 ( 1.185512, 1.174349, 3.638713 ) </span><span style="font-weight:bold"><span> </span>1.60317424</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 29 ( 3.650511, 1.159018, 1.159550 ) <span> </span></span><span style="font-weight:bold">1.42725534</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span> WF centre and spread 30 ( 3.649241, 1.159410, 1.159591 ) <span> </span></span><span style="font-weight:bold">1.42553039</span></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);">----------</div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><br></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);">You don't have to answer every question. Feel free to share your experiences and know-how, as it would be very helpful.</div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><br></div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);">Best regards,</div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);">GiMyung Park</div><div style="font-family: Gulim, 굴림, sans-serif; font-size: 14px; letter-spacing: -0.5px; background-color: rgb(255, 255, 255);"><span style="font-family: Gulim, 굴림, sans-serif; font-size: 14px;">Yonsei University</span></div></div></body></html><table style='display:none'><tr><td><img src="https://mail.naver.com/readReceipt/notify/?img=3XeR1XImW4ndFqC0FAmsa6tXKqUrpx3vpogwp430FoCSM6E%2FaztXtzFXp6UmKxU5W4dQaX%2BCW4lGpBigWz0q%2BHK5bBkCWN39WL90bXIZpBFqWZlTb4b%3D.gif" border="0"/></td></tr></table>