[Wannier] failire constantly doing pw2wannier

[Giovanni Pizzi]

Dear John,
first of all remember to sign your posts with your affiliation.

Regarding your problem, the number 1.88972613288564 in the error message looks suspiciously like the bohr<->angstrom conversion. Remember that default units (if nothing else is specified) are bohr in QE, and angstrom in Wannier90 (but it is possible to switch to bohr, see for instance section 2.4.3 of the manual of Wannier90 2.0 here: http://www.wannier.org/doc/user_guide.pdf - or alternatively use angstrom in QE).

Anyway, it is hard to tell more without the input files you used for QE and Wannier90. Please double check the definition of the unit cell and of the atomic positions in all your input files.

Best,
Giovanni Pizzi

--
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124




On 8 Nov 2013, at 23:21, JOHN BREHM wrote:

using the following 2 lines from my run script, the pw2wannier.x runs but fails:
export ESPRESSO_NPROCS=64
pw2wannier90.x  <l0.pw2wan> pw2wan.out

here is the input file l0.pw2wan:
&inputpp
   outdir = './'
   prefix = 'pwscf'
   seedname = 'l0'
   spin_component = 'none'
   write_mmn = .true.
   write_amn = .true.
   write_unk = .true.
/

I ran scf, nscf, and wannier.x -pp all with the same number of kpoints.
my wannier -pp generates the file l0.nnkp.



here are the last few lines of pw2wan.out:

  Spin CASE ( default = unpolarized )

  Wannier mode is: standalone

  -----------------
  *** Reading nnkp
  -----------------

  Checking info from wannier.nnkp file

  Something wrong!
  rlatt(i,j) =   1.88972613288564       at(i,j)=   1.00000000000000


would someone be able to tell me what i am doing wrong?
tnx,
jb
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