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--></style></head><body lang=EN-US link=blue vlink="#954F72" style='word-wrap:break-word'><div class=WordSection1><p class=MsoNormal>Dear Kenan,</p><p class=MsoNormal><o:p> </o:p></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><o:p> </o:p></p><p class=MsoNormal>Best,<o:p></o:p></p><p class=MsoNormal>Minh.<o:p></o:p></p><div style='mso-element:para-border-div;border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm'><p class=MsoNormal style='border:none;padding:0cm'><b>From: </b><a href="mailto:kenan.song@kaust.edu.sa">Kenan Song</a><br><b>Sent: </b>Thursday, April 1, 2021 6:03 PM<br><b>To: </b><a href="mailto:tsirkinss@gmail.com">Stepan Tsirkin</a><br><b>Cc: </b><a href="mailto:wannier@lists.quantum-espresso.org">wannier@lists.quantum-espresso.org</a><br><b>Subject: </b>Re: [Wannier] Enquiry about the Failure in Wannierization Calculation</p></div><p class=MsoNormal><o:p> </o:p></p><div><div><div><div><div><div><div><p class=MsoNormal>Dear Stepan,</p><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Thank you for the suggestion.</p></div><div><p class=MsoNormal><o:p> </o:p></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><o:p> </o:p></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><o:p> </o:p></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><o:p> </o:p></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><o:p> </o:p></p></div><div><p class=MsoNormal>Kind regards,</p></div><div><p class=MsoNormal><o:p> </o:p></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><o:p> </o:p></p><div><div><p class=MsoNormal>On Thu, Apr 1, 2021 at 12:06 PM Stepan Tsirkin <<a href="mailto:tsirkinss@gmail.com">tsirkinss@gmail.com</a>> wrote:</p></div><blockquote style='border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-top:5.0pt;margin-right:0cm;margin-bottom:5.0pt'><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:5.0pt;margin-bottom:5.0pt'><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'><o:p> </o:p></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'><o:p> </o:p></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'><o:p> </o:p></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'><o:p> </o:p></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'><o:p> </o:p></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'><o:p> </o:p></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'><o:p> </o:p></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'><o:p> </o:p></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'><o:p> </o:p></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'><o:p> </o:p></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'><o:p> </o:p></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'><o:p> </o:p></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'><o:p> </o:p></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'><o:p> </o:p></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'><o:p> </o:p></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'><o:p> </o:p></p></div><div><p class=MsoNormal style='margin-left:40.8pt'>Kind regards,</p></div><div><p class=MsoNormal style='margin-left:40.8pt'><o:p> </o:p></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'><o:p> </o:p></p><div><p class=MsoNormal style='margin-left:40.8pt'><img border=0 width=404 height=1 style='width:4.2083in;height:.0083in' id="Horizontal_x0020_Line_x0020_1" src="cid:image001.png@01D7273A.E32072E0"></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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