[Wannier] pw2wannier90 runtime error at file = 'sn.nnkp'

[Shu-Ting Pi]

Hello Cuauhtemoc,

You didn't provide enough information to figure out your problems. I just
list a few suggestions.

To perform a SOC wanniersation using QE, beware of the following things:

1. You MUST use norm-conserving pseudopotential (NCPP) in QE / W90
inferface.
    NCPP with SOC is not provided in most cases. So you have to generate by
yourself.
    I guess you are not familiar with pseudopotential generation, so I have
generated
    one (using the optimized norm conserving Vanderbilt pseudopotential)
for you. I'm
    not sure if it works. You should have a benchmark calculation.

    If you still want to use QE as your major platform, make sure you have
your own
    tool to generate NCPP with SOC.

2. You can also use other free ab initio software to perform wannier
calculation, e.g.
     abinit.  They usually provide PAW compatible w90 interface. However,
as far as
     I know, only QE is always interfaced with the latest w90 (currently
v2.0)  which
     means you will not be able to get several properties, e.g. spin, in
wannier calculation
     if you use other ab initio softwares.

     Therefore, I will still recommend you to learn QE, but you will need
to generate
      NCPP by yourself. Google it.

3. For most systems, you should assign the projection instead of random
projection.
    Random project only works for simple systems. I don't think your case
work for that.

4. Reference ex.17 in the tutorial to make sure you did each step
correctly.

Hopefully it helps !

----
Shu-Ting Pi
Postdoctoral Researcher
University of California, Irvine.


On Mon, Mar 7, 2016 at 9:14 PM, Cuauhtemoc Salazar <
salazar at physics.utoronto.ca> wrote:

> Dear All,
>
> I am facing the following error
>          At line 886 of file pw2wannier90.f90 (unit = 99, file = 'sn.nnkp')
>          Fortran runtime error: Bad integer for item 1 in list input
>
> I am using
>      PW2WANNIER v.5.3.0 (svn rev. 11974)
>      PWSCF             v.5.3.0 (svn rev. 11974)
>      Wannier90         Release: 2.0.1 (2nd April 2015)
>
> and Wannier90 got build automatically during the build of the espresso
> suite.
>
> I wish to compute
> — MLWF’s and
> — the wannier-Interpolated bandstructure
> 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.
>
> 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.
>
> The scf and nscf input files have
>         lspinorb = true
>         noncolin = true
>
> In regard to wannier90, besides the basic set up, the .win file includes:
>         spinors = true
>         guiding_centres = true
>         wannier_plot = true
>         bands_plot = true
>
>         Begin Projections
>         random
>         End Projections
> (There are two atoms per unit cell)
>
> 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/kmesh.pl)
>
> The pw2wann file is simply:
>         &inputpp
>           prefix='sn'
>           seedname = 'sn'
>           write_unk = true
>           outdir='./work/'
>         /
>
> Could this error be because I am either adding or missing a keyword in my
> input files?
>
> I would appreciate your advice on this,
> With regards,
> Temok
>
> PhD Candidate
> University of Toronto
>
>
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>
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