<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""></div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On Mar 8, 2016, at 01:00, Shu-Ting Pi <<a href="mailto:pipidog@gmail.com" class="">pipidog@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class="gmail_default" style="font-size: small;">Hello Cuauhtemoc, </div><div class="gmail_default" style="font-size: small;"><br class=""></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 class=""></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 class=""></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 class=""></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 class=""></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 class=""></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 class=""></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 class=""></div></div><div class="gmail_extra"><br class=""><div class="gmail_quote">On Mon, Mar 7, 2016 at 9:14 PM, Cuauhtemoc Salazar <span dir="ltr" class=""><<a href="mailto:salazar@physics.utoronto.ca" target="_blank" class="">salazar@physics.utoronto.ca</a>></span> wrote:<br class=""><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear All,<br class="">
<br class="">
I am facing the following error<br class="">
At line 886 of file pw2wannier90.f90 (unit = 99, file = 'sn.nnkp')<br class="">
Fortran runtime error: Bad integer for item 1 in list input<br class="">
<br class="">
I am using<br class="">
PW2WANNIER v.5.3.0 (svn rev. 11974)<br class="">
PWSCF v.5.3.0 (svn rev. 11974)<br class="">
Wannier90 Release: 2.0.1 (2nd April 2015)<br class="">
<br class="">
and Wannier90 got build automatically during the build of the espresso suite.<br class="">
<br class="">
I wish to compute<br class="">
— MLWF’s and<br class="">
— the wannier-Interpolated bandstructure<br class="">
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 class="">
<br class="">
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 class="">
<br class="">
The scf and nscf input files have<br class="">
lspinorb = true<br class="">
noncolin = true<br class="">
<br class="">
In regard to wannier90, besides the basic set up, the .win file includes:<br class="">
spinors = true<br class="">
guiding_centres = true<br class="">
wannier_plot = true<br class="">
bands_plot = true<br class="">
<br class="">
Begin Projections<br class="">
random<br class="">
End Projections<br class="">
(There are two atoms per unit cell)<br class="">
<br class="">
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" class="">kmesh.pl</a>)<br class="">
<br class="">
The pw2wann file is simply:<br class="">
&inputpp<br class="">
prefix='sn'<br class="">
seedname = 'sn'<br class="">
write_unk = true<br class="">
outdir='./work/'<br class="">
/<br class="">
<br class="">
Could this error be because I am either adding or missing a keyword in my input files?<br class="">
<br class="">
I would appreciate your advice on this,<br class="">
With regards,<br class="">
Temok<br class="">
<br class="">
PhD Candidate<br class="">
University of Toronto<br class="">
<br class="">
<br class="">
<br class="">
_______________________________________________<br class="">
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</blockquote></div><br class=""></div>
<span id="cid:257285C8-CCE1-4F60-8288-0F5DE69C4075@physics.utoronto.ca"><Sn_ONCV_PBE-1.1_r.upf></span></div></blockquote></div><br class=""></div></body></html>