[Pw_forum] Error message with pw2wannier.x

Nicola Marzari marzari at MIT.EDU
Sat Mar 17 06:14:57 CET 2007

Dear Brad,

just make sure you are not using the 1.0 version of wannier90 (that
writes the lattice  vectors to the nnkp file at a lower precision than
that used to test consistency with pwscf).

This was fixed in v1.0.1 and above. Otherwise, send us your input files
(marzari at mit.edu, mostofi at mit.edu, jry20 at cam.ac.uk).


Brad Malone wrote:
> Hi, I'm getting the following error message when I run pw2wannier.x
>     something wrong!
>     rlatt(i,j) = 1.14274218052912335  at (i,j)= 1.142740000000009
>     ERROR: 0032-184 MPI was not finalized in routine unknown, task 0
> I'm guessing that it has something to do with comparing coordinates 
> between pwscf and wannier.  Wannier's .nnkp file puts the units in 
> angstroms (even if you specify it in atomic units in the .win file), 
> while pwscf's dim(1)=# takes the number in atomic units.  Are they 
> converting and trying to compare these two numbers to too high of a 
> precision?  If so, how can I get around this?
> Thanks for your help!
> Brad

Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

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