<div dir="ltr">Hello Peyton,<div><br></div><div>I checked the plot.F90 which is used to generate MLWFs from UNK. There will be a problem if UNK files from the two calculations have different grid size and No. of k-point.</div><div>The number of bands in UNK (i.e., <b>nbnd</b>) and the number of the required band = No. of MLWFs (i.e., <b>num_bands</b>) can be different. Meaning <b>nbnd</b> is not necessarily equal to <b>num_bands</b></div><div>The plot.F90 will read the first <b>num_bands</b> th band when constructing MLWFs.</div><div>With that being said, I guess in your case, you excluded some upper bands hence the first <b>num_bands</b> th band in both UNK files from two setup are actually the same. I think if you exclude some core bands then the generated MLWFs from different setup should be different.</div><div><br></div><div>I think if you're not sure which UNK file you have in hand then regenerate them would be a good idea. Otherwise, you can read the No. of band in UNK like the script I sent and check (still not 100 % sure which bands you have in UNK file). But the problem would be two setup with the same No. of bands (by excluding the same number of different bands) then I don't know how you can be sure which one should be from which setup.</div><div><br></div><div>maybe other people here have a better practice.</div><div><br></div><div>Hung</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jul 2, 2019 at 6:34 PM Robert Peyton Cline <<a href="mailto:Robert.Cline@colorado.edu">Robert.Cline@colorado.edu</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 dir="ltr">Hi Hung,<div><br></div><div>Ok, thanks for the info and the link. However, this raises another question for me if you have the time. I have 2 different projection setups of the same parent VASP job, and additionally, one of these setups sets the exclude_band tag, while the other one does not. I generated all the wannier.* files from the same WAVECAR file using IALGO = 2 in VASP, so all the information about the overlaps and the eigenvalues are the same between the two setups (except the effect of the exclude_bands tag, of course). I mistakenly mixed up the UNK files between the runs, so I would have guessed there should have been some clash with the UNK file format considering I either set or did not set exclude_bands. However, when I got my plotting results back, everything appeared to run OK, and my Im/Re ratios were good. So my question is - is there some safety protocol in place that ensures this behavior? I would have figured my jobs would have crashed because of the mismatch, but that's not the case. Any help would be appreciated.</div><div><br></div><div>Thanks,</div><div>Peyton Cline</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jul 2, 2019 at 5:25 PM Hung Pham <<a href="mailto:phamx494@umn.edu" target="_blank">phamx494@umn.edu</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 dir="ltr">Hi,<div><br><div>Indeed, the number of bands in UNK file depends on the 'exclude_bands'.</div><div>I wrote a python function to read the UNK files generated by VASP. It is a part of my MCU code to analyze VASP output and so.</div><div>But if you are only interested in the UNK file reader then it can be accessed here:</div><div><a href="https://github.com/hungpham2017/mcu/blob/master/mcu/vasp/utils.py#L108" target="_blank">https://github.com/hungpham2017/mcu/blob/master/mcu/vasp/utils.py#L108</a> <br></div><div><br></div><div>Hung</div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jul 2, 2019 at 6:11 PM Robert Peyton Cline <<a href="mailto:Robert.Cline@colorado.edu" target="_blank">Robert.Cline@colorado.edu</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 dir="ltr">Dear Wannier developers, <div><br></div><div>I have a basic question about the format of the UNK* files that I can't uncover in the source code. Are the UNK* files written differently depending on whether the 'exclude_bands' tag is set in the wannier90.win file? It would make sense to me if they were, considering the other files (*amn, *mmn, and *eig) are written without the bands declared by 'exclude_bands', but I just find get a clear answer anywhere and I can't check the files themselves since they are written in binary. </div><div><br></div><div>Many thanks,</div><div>Peyton Cline</div><div>5th year PhD student</div><div>Eaves Group</div><div>CU-Boulder</div></div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail-m_-7571134759493075707gmail-m_-398389775005453583gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><br></div><div>Hung Q. Pham</div><div>Gagliardi Group</div><div>Office: Smith 101</div><div>Email: <a href="mailto:phamx494@umn.edu" target="_blank">phamx494@umn.edu</a></div><div dir="ltr"><br></div><div dir="ltr"><span style="font-size:12.8px">Department of Chemistry</span><br></div><div dir="ltr"><span style="font-size:12.8px">University of Minnesota - Twin Cities, </span><span style="font-size:12.8px">Minneapolis, MN 55455</span></div></div></div></div></div></div></div></div></div></div></div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><br></div><div>Hung Q. Pham</div><div>Gagliardi Group</div><div>Office: Smith 101</div><div>Email: <a href="mailto:phamx494@umn.edu" target="_blank">phamx494@umn.edu</a></div><div dir="ltr"><br></div><div dir="ltr"><span style="font-size:12.8px">Department of Chemistry</span><br></div><div dir="ltr"><span style="font-size:12.8px">University of Minnesota - Twin Cities, </span><span style="font-size:12.8px">Minneapolis, MN 55455</span></div></div></div></div></div></div></div></div></div></div></div>