<div dir="ltr"><div class="gmail_default" style="font-size:small;color:#000000">Hello Cuauhtemoc, </div><div class="gmail_default" style="font-size:small;color:#000000"><br></div><div class="gmail_default" style="font-size:small;color:#000000">You didn't provide enough information to figure out your problems. I just</div><div class="gmail_default" style="font-size:small;color:#000000">list a few suggestions. </div><div class="gmail_default" style="font-size:small;color:#000000"><br></div><div class="gmail_default" style="font-size:small;color:#000000">To perform a SOC wanniersation using QE, beware of the following things:</div><div class="gmail_default" style="font-size:small;color:#000000"><br></div><div class="gmail_default" style="font-size:small;color:#000000">1. You MUST use norm-conserving pseudopotential (NCPP) in QE / W90 inferface.</div><div class="gmail_default" style="font-size:small;color:#000000"> 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;color:#000000"> I guess you are not familiar with pseudopotential generation, so I have generated </div><div class="gmail_default" style="font-size:small;color:#000000"> one (using the optimized norm conserving Vanderbilt pseudopotential) for you. I'm </div><div class="gmail_default" style="font-size:small;color:#000000"> not sure if it works. You should have a benchmark calculation.</div><div class="gmail_default" style="font-size:small;color:#000000"> </div><div class="gmail_default" style="font-size:small;color:#000000"> 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;color:#000000"> tool to generate NCPP with SOC. </div><div class="gmail_default" style="font-size:small;color:#000000"><br></div><div class="gmail_default" style="font-size:small;color:#000000">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;color:#000000"> abinit. They usually provide PAW compatible w90 interface. However, as far as</div><div class="gmail_default" style="font-size:small;color:#000000"> I know, only QE is always interfaced with the latest w90 (currently v2.0) which </div><div class="gmail_default" style="font-size:small;color:#000000"> 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;color:#000000"> if you use other ab initio softwares. </div><div class="gmail_default" style="font-size:small;color:#000000"> </div><div class="gmail_default" style="font-size:small;color:#000000"> Therefore, I will still recommend you to learn QE, but you will need to generate</div><div class="gmail_default" style="font-size:small;color:#000000"> NCPP by yourself. Google it. </div><div class="gmail_default" style="font-size:small;color:#000000"><br></div><div class="gmail_default" style="font-size:small;color:#000000">3. For most systems, you should assign the projection instead of random projection. </div><div class="gmail_default" style="font-size:small;color:#000000"> 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;color:#000000"><br></div><div class="gmail_default" style="font-size:small;color:#000000">4. Reference ex.17 in the tutorial to make sure you did each step correctly. </div><div class="gmail_default" style="font-size:small;color:#000000"> </div><div class="gmail_default" style="font-size:small;color:#000000">Hopefully it helps !</div><div class="gmail_default" style="font-size:small;color:#000000"><br></div><div class="gmail_default" style="font-size:small;color:#000000">----</div><div class="gmail_default" style="font-size:small;color:#000000">Shu-Ting Pi</div><div class="gmail_default" style="font-size:small;color:#000000">Postdoctoral Researcher</div><div class="gmail_default" style="font-size:small;color:#000000">University of California, Irvine. </div><div class="gmail_default" style="font-size:small;color:#000000"><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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</blockquote></div><br></div>