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

[Cuauhtemoc Salazar]

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