<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">Dear Hoangminh,<div><br></div><div>Thank you for the suggestion.</div><div><br></div><div>I will check that and change the energy window value, as you suggest.</div><div><br></div><div>On the other hand, I really do not understand why this problem happened. I did the wannierization two times. First time, I set num_bands = 112 and dis_win_max = 150.0; then, the calculation could be done successfully. I think that this means that 150 eV includes more bands than 112 bands; otherwise, the calculation would report the error message (dis_windows: Energy window contains fewer states than number of target WFs).</div><div><br></div><div>Second time, I only changed num_bands parameter to 96 and other parameters remained the same. I suppose that 150 eV should also include far more bands than 96 bands. Would you please provide me some possible reasons why the calculation failed, saying 'dis_windows: Energy window contains fewer states than number of target WFs'?</div><div><br></div><div>Thank you very much again.</div><div><br></div><div>Kind regards,</div><div><br></div><div>Kenan Song</div><div>Post Doctor in KAUST</div></div></div></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Apr 1, 2021 at 5:06 PM hoangminh nguyenduy <<a href="mailto:nguyenduyhoangminh@gmail.com">nguyenduyhoangminh@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div lang="EN-US" style="overflow-wrap: break-word;"><div class="gmail-m_3808466389522374163WordSection1"><p class="MsoNormal">Dear Kenan,</p><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal">Although 150 >> 15, would you mind checking whether the highest level when num_bands=96 is still higher than the dis_froz_max value?</p><p class="MsoNormal">If the value of dis_froz_max is fine, may you try decreasing the value of dis_win_max so that it is just above the 96<sup>th</sup> band?</p><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal">Best,<u></u><u></u></p><p class="MsoNormal">Minh.<u></u><u></u></p><div style="border-right:none;border-bottom:none;border-left:none;border-top:1pt solid rgb(225,225,225);padding:3pt 0cm 0cm"><p class="MsoNormal" style="border:none;padding:0cm"><b>From: </b><a href="mailto:kenan.song@kaust.edu.sa" target="_blank">Kenan Song</a><br><b>Sent: </b>Thursday, April 1, 2021 6:03 PM<br><b>To: </b><a href="mailto:tsirkinss@gmail.com" target="_blank">Stepan Tsirkin</a><br><b>Cc: </b><a href="mailto:wannier@lists.quantum-espresso.org" target="_blank">wannier@lists.quantum-espresso.org</a><br><b>Subject: </b>Re: [Wannier] Enquiry about the Failure in Wannierization Calculation</p></div><p class="MsoNormal"><u></u> <u></u></p><div><div><div><div><div><div><div><p class="MsoNormal">Dear Stepan,</p><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal">Thank you for the suggestion.</p></div><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal">I used the same VASP code (version 5.4.4) to do the calculation for these two calculations. The only difference is that I set NBANDS flag as 112 and 96 respectively in order to interface with WANNIER90 code but I found that the first wannierization with num_bands=112 could be done successfully; while the second one with num_bands=96 failed. All other parameters in the wannierization step are the same.</p></div><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal">In the DFT self-consistent calculation, the fermi energy level is located at 8.51 eV and the WANNIER90 code took this value as the Fermi level in its calculations. The minimum eigen value/band is located at -55 eV but they are just 6 highly localised bands (straight lines) and I am interested in bands close to Fermi energy level. This is why I choose dis_win_min as -0.5 eV.</p></div><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal">I could use larger values (160 ~ 200) for num_bands flag but I am afraid that the dis_win_max flag needs to be set up as an even higher value. I am not sure whether the same error message (dis_windows: Energy window contains fewer states than number of target WFs) would pop up.</p></div><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal">Would you please give me some more suggestions/comments? Thank you so much for your help.</p></div><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal">Kind regards,</p></div><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal">Kenan Song</p></div><div><p class="MsoNormal">Post Doctor in KAUST</p></div></div></div></div></div></div></div></div><p class="MsoNormal"><u></u> <u></u></p><div><div><p class="MsoNormal">On Thu, Apr 1, 2021 at 12:06 PM Stepan Tsirkin <<a href="mailto:tsirkinss@gmail.com" target="_blank">tsirkinss@gmail.com</a>> wrote:</p></div><blockquote style="border-top:none;border-right:none;border-bottom:none;border-left:1pt solid rgb(204,204,204);padding:0cm 0cm 0cm 6pt;margin:5pt 0cm 5pt 4.8pt"><div><p>Dear Kenan,</p><p>do you meant that hte first (successful) calculation was done with another code (not VASP) ? </p><p>Different codes may produce bandstructures shifted, also depending on pseudopotential there might be a different number of semi-core electrons included. Are you sure all your bands are above the dis_win_min = -0.5</p><p>If you remove dis_win_min and dis_win_max - then all bands will be included.</p><p>However, for a good disentanglement, typically a much larger number of bands should be included, then the number of Wannier functions. I would use at least a double, i.e. num_bands~= 160-200.</p><p>Regards,</p><p>Stepan Tsirkin,<br>University of Zurich.<br><a href="https://urldefense.com/v3/__http:/wannier-berri.org__;!!Nmw4Hv0!mcRhIZFtkkQwIAT8TyKbCdjzSk8IetfWcmjwpRZp-udWAbKcLoQ1Q9Vamt-4HoG-iizG$" target="_blank">http://wannier-berri.org</a></p><div><p class="MsoNormal" style="margin-left:4.8pt">On 01.04.21 10:49, Kenan Song wrote:</p></div><blockquote style="margin-top:5pt;margin-bottom:5pt"><div><div><div><div><div><div><div><div><div><div><div><p class="MsoNormal" style="margin-left:40.8pt">Dear All, </p><div><p class="MsoNormal" style="margin-left:40.8pt"><u></u> <u></u></p></div><div><p class="MsoNormal" style="margin-left:40.8pt">Can I ask a question?</p></div><div><p class="MsoNormal" style="margin-left:40.8pt"><u></u> <u></u></p></div><div><p class="MsoNormal" style="margin-left:40.8pt">I am running the wannierization now and it could be done successfully with the following parameter settings in the wannier90.win file.</p></div><div><p class="MsoNormal" style="margin-left:40.8pt"><u></u> <u></u></p></div><div><div><p class="MsoNormal" style="margin-left:40.8pt">num_wann = 80</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">num_bands = 112</p></div><div><p class="MsoNormal" style="margin-left:40.8pt"><u></u> <u></u></p></div><div><p class="MsoNormal" style="margin-left:40.8pt">num_iter = 50</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">guiding_centres = .true.</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">dis_num_iter = 1000</p></div><div><p class="MsoNormal" style="margin-left:40.8pt"><u></u> <u></u></p></div><div><p class="MsoNormal" style="margin-left:40.8pt">dis_froz_min = -0.5</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">dis_froz_max = 15.0</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">dis_win_min = -0.5</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">dis_win_max = 150.0</p></div><div><p class="MsoNormal" style="margin-left:40.8pt"><u></u> <u></u></p></div><div><p class="MsoNormal" style="margin-left:40.8pt">spinors = .true.</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">begin projections</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">Ni : s; p; d</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">N : s; p</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">Mn : s; p; d</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">end projections</p></div><div><p class="MsoNormal" style="margin-left:40.8pt"><u></u> <u></u></p></div><div><p class="MsoNormal" style="margin-left:40.8pt">begin unit_cell_cart</p></div><div><p class="MsoNormal" style="margin-left:40.8pt"> 3.8784000000 0.0000000000 0.0000000000</p></div><div><p class="MsoNormal" style="margin-left:40.8pt"> 0.0000000000 3.8784000000 0.0000000000</p></div><div><p class="MsoNormal" style="margin-left:40.8pt"> 0.0000000000 0.0000000000 3.8784000000</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">end unit_cell_cart</p></div><div><p class="MsoNormal" style="margin-left:40.8pt"><u></u> <u></u></p></div><div><p class="MsoNormal" style="margin-left:40.8pt">begin atoms_cart</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">Ni 0.000000000 0.000000000 0.000000000</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">N 0.500000000 0.500000000 0.500000000</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">Mn 0.000000000 0.500000000 0.500000000</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">Mn 0.500000000 0.000000000 0.500000000</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">Mn 0.500000000 0.500000000 0.000000000</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">end atoms_cart</p></div><div><p class="MsoNormal" style="margin-left:40.8pt"><u></u> <u></u></p></div><div><p class="MsoNormal" style="margin-left:40.8pt">write_hr = .true.</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">bands_plot = .true.</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">bands_num_points = 100</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">begin kpoint_path</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">Gamma 0.0 0.0 0.0 X 0.0 0.5 0.0</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">X 0.0 0.5 0.0 M 0.5 0.5 0.0</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">M 0.5 0.5 0.0 R 0.5 0.5 0.5</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">R 0.5 0.5 0.5 Gamma 0.0 0.0 0.0</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">Gamma 0.0 0.0 0.0 M 0.5 0.5 0.0</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">M 0.5 0.5 0.0 R 0.5 0.5 0.5</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">R 0.5 0.5 0.5 X 0.0 0.5 0.0</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">end kpoint_path</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">bands_plot_format = gnuplot</p></div><div><p class="MsoNormal" style="margin-left:40.8pt"><u></u> <u></u></p></div><div><p class="MsoNormal" style="margin-left:40.8pt">mp_grid = 21 21 21</p></div><div><p class="MsoNormal" style="margin-left:40.8pt"><u></u> <u></u></p></div><div><p class="MsoNormal" style="margin-left:40.8pt">begin kpoints</p></div><div><p class="MsoNormal" style="margin-left:40.8pt"> 0.000000000000 0.000000000000 0.000000000000</p></div><div><p class="MsoNormal" style="margin-left:40.8pt"> 0.047619047619 0.000000000000 0.000000000000</p></div><div><p class="MsoNormal" style="margin-left:40.8pt"> 0.095238095238 0.000000000000 0.000000000000</p></div></div><div><p class="MsoNormal" style="margin-left:40.8pt">...</p></div><div><div><p class="MsoNormal" style="margin-left:40.8pt"> -0.476190476190 0.476190476190 -0.476190476190</p></div><div><p class="MsoNormal" style="margin-left:40.8pt"> 0.476190476190 0.476190476190 -0.476190476190</p></div><div><p class="MsoNormal" style="margin-left:40.8pt"> -0.476190476190 -0.476190476190 0.476190476190</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">end kpoints</p></div></div><div><p class="MsoNormal" style="margin-left:40.8pt"><u></u> <u></u></p></div><div><p class="MsoNormal" style="margin-left:40.8pt">Then, I re-did the DFT calculation with VASP and set NBANDS to 96 to interface with WANNIER90. In the wannierizaion step, I only changed num_bands flag from 112 to 96 and kept all other parameter settings the same; however, the calculation failed. The wannier90.wout file has the following information at the end.</p></div><div><p class="MsoNormal" style="margin-left:40.8pt"><u></u> <u></u></p></div><div><div><p class="MsoNormal" style="margin-left:40.8pt"> Error at k-point 1 ndimwin 76 num_wann 80</p></div><div><p class="MsoNormal" style="margin-left:40.8pt"> Exiting.......</p></div><div><p class="MsoNormal" style="margin-left:40.8pt"> dis_windows: Energy window contains fewer states than number of target WFs</p></div></div><div><p class="MsoNormal" style="margin-left:40.8pt"><u></u> <u></u></p></div><div><p class="MsoNormal" style="margin-left:40.8pt">I do not understand why it is that. I suppose that if the num_bands flag with 112 in the previous calculation could be done successfully; then, num_bands flag with 96 in this new calculation should be done successfully as well because the dis_win_max flag in these two calculations always remained 150.0.</p></div><div><p class="MsoNormal" style="margin-left:40.8pt"><u></u> <u></u></p></div><div><p class="MsoNormal" style="margin-left:40.8pt">Would anyone please give me some suggestions/comment on this issue? Thank you very much.</p></div><div><p class="MsoNormal" style="margin-left:40.8pt"><u></u> <u></u></p></div><div><p class="MsoNormal" style="margin-left:40.8pt">Kind regards,</p></div><div><p class="MsoNormal" style="margin-left:40.8pt"><u></u> <u></u></p></div><div><p class="MsoNormal" style="margin-left:40.8pt">Kenan Song</p></div><div><p class="MsoNormal" style="margin-left:40.8pt">Post Doctor in KAUST</p></div></div></div></div></div></div></div></div></div></div></div></div><p class="MsoNormal" style="margin-left:40.8pt"><u></u> <u></u></p><div><p class="MsoNormal" style="margin-left:40.8pt"><img border="0" width="404" height="1" style="width: 4.2083in; height: 0.0083in;" id="gmail-m_3808466389522374163Horizontal_x0020_Line_x0020_1" src="cid:1788de97c3bea1b1bea2"></p></div><p class="MsoNormal" style="margin-left:40.8pt"><span style="font-size:7.5pt;font-family:Arial,sans-serif">This message and its contents, including attachments are intended solely for the original recipient. 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