<p dir="ltr">Hello CS,</p>
<p dir="ltr">I checked your band structure, i think it is very good enough. NCPP is usually less accurate than PAW, but your bands fit very well. When it comes to wannierize, there will be much larger errors. So the slightly difference between your NCPP and PAW in high energy really doesn't matter. You should just focus on bands around Ef. </p>
<p dir="ltr">If u really want improve your NCPP calculation, u can try to increase ecut in your NCPP calculation. Typically, PAW requires around 350-450eV. USPP around 450-550eV. NCPP around 550 - 650 eV are reasonable choices. But it is not guaranteed. </p>
<p dir="ltr">Best, <br>
Shu-Ting </p>
<div class="gmail_quote">On Mar 9, 2016 9:51 AM, "Cuauhtemoc Salazar" <<a href="mailto:salazar@physics.utoronto.ca">salazar@physics.utoronto.ca</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">Dear All,<div><br></div><div>I’d like to tell that the error I reported in this thread is solved. </div><div><br></div><div>There was a problem in my .win file: num_bands was set equal to the number of bands in the abinitio nscf run, but it should be set to the actual number of bands passed to wannier90.x. Since I am using exclude_bands, the correct value for num_bands is nbnd_nscf minus the total number of excluded bands.</div><div><br></div><div>The wannierization now runs till completion. I might keep posting more questions about this calculation, but I think I should close the topic of this thread.</div><div><br></div><div>Dear Shu-Ting, I still wonder if you, or someone else, would have any comments on whether my simple “bandstructure benchmark" of your NCPP would be satisfactory (attached figure in my previous post on this thread).</div><div><br></div><div>Thanks a lot,</div><div>Temok</div><div><br></div><div><br></div><div><br></div><div><div><blockquote type="cite"><div>On Mar 9, 2016, at 05:26, Cuauhtemoc Salazar <<a href="mailto:salazar@physics.utoronto.ca" target="_blank">salazar@physics.utoronto.ca</a>> wrote:</div><br><div><div style="word-wrap:break-word">Dear Shu-Ting and General Audience,<div><br></div><div>Shu-Ting, thank you very much for your comments and for sharing with me your NCPP file, it is very kind of you. Using your file, I have run the relaxation and plane wave convergence. In the attached figure I compare both the PAW and NCPP band structures. They have a good match at low energies around the Fermi level, which is what I am interested in, and both give band gaps similar to what is reported in the literature. However, there are differences at 2eV, and beyond. I do not expect perfect match, since they come from different pseudo potentials, but I wonder if this ‘’bandstructure check’’ is good enough to trust your NCPP file, given that I am only interested in energies around +/- 1eV around the Fermi level.</div><div><br></div><div>In regard to the purpose of my Wannier calculation, I wish to obtain a few MLWF’s around the band gap, and then construct a Wannier-tight-binding model for optical properties. The idea is to compare this Wannier model with another one we already have. Then as a first step I should obtain the .xsf files and this is where I am stuck. Using the NCPP scheme, I get the following error</div><div><div style="margin:0px;font-size:11px;font-family:Menlo"> from pw2wannier90 : error # 1</div><div style="margin:0px;font-size:11px;font-family:Menlo"> write_unk not implemented with ncls</div></div><div><br></div><div>From other posts in this forum, it seems that plotting the MLWFs is NOT implemented for SOC (correct?), but it is indeed possible to compute the MLWF’s, as it is done in example17 ( I ran it successfully). </div><div><br></div><div>Following this example17, I tried to get the MLWF and their spreads (<span style="font-family:Menlo;font-size:11px">write_unk = .false., </span><span style="font-family:Menlo;font-size:11px">wannier_plot = false, plot_bands=false), </span>but then I get this other error:</div><div><span style="font-family:Menlo;font-size:11px"><br></span></div><div><div style="margin:0px;font-size:11px;font-family:Menlo">Found a mismatch in sn.eig</div><div style="margin:0px;font-size:11px;font-family:Menlo">Wanted band : 21 found band : 1</div><div style="margin:0px;font-size:11px;font-family:Menlo">Wanted kpoint: 1 found kpoint: 2</div><div style="margin:0px;font-size:11px;font-family:Menlo;min-height:13px"> <br></div><div style="margin:0px;font-size:11px;font-family:Menlo">A common cause of this error is using the wrong</div><div style="margin:0px;font-size:11px;font-family:Menlo">number of bands. Check your input files.</div><div style="margin:0px;font-size:11px;font-family:Menlo">If your pseudopotentials have shallow core states remember</div><div style="margin:0px;font-size:11px;font-family:Menlo">to account for these electrons.</div><div style="margin:0px;font-size:11px;font-family:Menlo;min-height:13px"> <br></div><div style="margin:0px;font-size:11px;font-family:Menlo"> Exiting.......</div><div style="margin:0px;font-size:11px;font-family:Menlo"> param_read: mismatch in sn.eig</div></div><div><br></div><div><br></div><div>I inspected the input files but can’t figure out what is causing this mismatch (<font face="Menlo">nbnd</font> in pwscf and num_bands in .win are the same). Would this be related to the fact that the NCPP includes those d-electrons?</div><div><span style="font-family:Menlo;font-size:11px"><br></span></div><div>Thanks,</div><div>Temok</div><div><br></div><div>PhD Candidate</div><div>University of Toronto</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div> </div><div><br></div><div><br></div><div><br></div><div></div></div><span><bandsPAW-zoom_wide.pdf></span><div style="word-wrap:break-word"><div></div><div><br><div><blockquote type="cite"><div>On Mar 8, 2016, at 01:00, Shu-Ting Pi <<a href="mailto:pipidog@gmail.com" target="_blank">pipidog@gmail.com</a>> wrote:</div><br><div><div dir="ltr"><div class="gmail_default" style="font-size:small">Hello Cuauhtemoc, </div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">You didn't provide enough information to figure out your problems. I just</div><div class="gmail_default" style="font-size:small">list a few suggestions. </div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">To perform a SOC wanniersation using QE, beware of the following things:</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">1. You MUST use norm-conserving pseudopotential (NCPP) in QE / W90 inferface.</div><div class="gmail_default" style="font-size:small"> NCPP with SOC is not provided in most cases. So you have to generate by yourself. </div><div class="gmail_default" style="font-size:small"> I guess you are not familiar with pseudopotential generation, so I have generated </div><div class="gmail_default" style="font-size:small"> one (using the optimized norm conserving Vanderbilt pseudopotential) for you. I'm </div><div class="gmail_default" style="font-size:small"> not sure if it works. You should have a benchmark calculation.</div><div class="gmail_default" style="font-size:small"> </div><div class="gmail_default" style="font-size:small"> If you still want to use QE as your major platform, make sure you have your own </div><div class="gmail_default" style="font-size:small"> tool to generate NCPP with SOC. </div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">2. You can also use other free ab initio software to perform wannier calculation, e.g. </div><div class="gmail_default" style="font-size:small"> abinit. They usually provide PAW compatible w90 interface. However, as far as</div><div class="gmail_default" style="font-size:small"> I know, only QE is always interfaced with the latest w90 (currently v2.0) which </div><div class="gmail_default" style="font-size:small"> means you will not be able to get several properties, e.g. spin, in wannier calculation</div><div class="gmail_default" style="font-size:small"> if you use other ab initio softwares. </div><div class="gmail_default" style="font-size:small"> </div><div class="gmail_default" style="font-size:small"> Therefore, I will still recommend you to learn QE, but you will need to generate</div><div class="gmail_default" style="font-size:small"> NCPP by yourself. Google it. </div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">3. For most systems, you should assign the projection instead of random projection. </div><div class="gmail_default" style="font-size:small"> Random project only works for simple systems. I don't think your case work for that. </div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">4. Reference ex.17 in the tutorial to make sure you did each step correctly. </div><div class="gmail_default" style="font-size:small"> </div><div class="gmail_default" style="font-size:small">Hopefully it helps !</div><div class="gmail_default" style="font-size:small"><br></div><div class="gmail_default" style="font-size:small">----</div><div class="gmail_default" style="font-size:small">Shu-Ting Pi</div><div class="gmail_default" style="font-size:small">Postdoctoral Researcher</div><div class="gmail_default" style="font-size:small">University of California, Irvine. </div><div class="gmail_default" style="font-size:small"><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Mar 7, 2016 at 9:14 PM, Cuauhtemoc Salazar <span dir="ltr"><<a href="mailto:salazar@physics.utoronto.ca" target="_blank">salazar@physics.utoronto.ca</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear All,<br>
<br>
I am facing the following error<br>
At line 886 of file pw2wannier90.f90 (unit = 99, file = 'sn.nnkp')<br>
Fortran runtime error: Bad integer for item 1 in list input<br>
<br>
I am using<br>
PW2WANNIER v.5.3.0 (svn rev. 11974)<br>
PWSCF v.5.3.0 (svn rev. 11974)<br>
Wannier90 Release: 2.0.1 (2nd April 2015)<br>
<br>
and Wannier90 got build automatically during the build of the espresso suite.<br>
<br>
I wish to compute<br>
— MLWF’s and<br>
— the wannier-Interpolated bandstructure<br>
for stanene, a monolayer of Sn atoms, including spin-orbit effects. Although the band gap of this system is at K, the gap at Gamma depends significantly on whether or not the d-electrons of Sn are included as valence electrons (i.e., Z valence =14). I could not find norm-conserving pseudo potentials with these characteristics, hence I am using PAW.<br>
<br>
As an initial step, using espresso’s pwscf, I got well converged structural and plane wave parameters, and a bandstructure in agreement with the literature.<br>
<br>
The scf and nscf input files have<br>
lspinorb = true<br>
noncolin = true<br>
<br>
In regard to wannier90, besides the basic set up, the .win file includes:<br>
spinors = true<br>
guiding_centres = true<br>
wannier_plot = true<br>
bands_plot = true<br>
<br>
Begin Projections<br>
random<br>
End Projections<br>
(There are two atoms per unit cell)<br>
<br>
Similar errors were reported in the forum due to a mismatch between the homogeneous k-grid used in the nscf and the .win files, but in my case this is OK, they are the same (generated with w90/utility/<a href="http://kmesh.pl/" rel="noreferrer" target="_blank">kmesh.pl</a>)<br>
<br>
The pw2wann file is simply:<br>
&inputpp<br>
prefix='sn'<br>
seedname = 'sn'<br>
write_unk = true<br>
outdir='./work/'<br>
/<br>
<br>
Could this error be because I am either adding or missing a keyword in my input files?<br>
<br>
I would appreciate your advice on this,<br>
With regards,<br>
Temok<br>
<br>
PhD Candidate<br>
University of Toronto<br>
<br>
<br>
<br>
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