[Wannier] hi, I have a error message about the last process ./wannier90.x ?

[Jonathan Yates]

On Fri, 15 Feb 2008, r95222066 at ntu.edu.tw wrote:

> Dear all,
>     The calculation has a error message for ./wannier90.x step.
> Here is my .werr message
> ----------------------------------------------
>  Wannier90: Execution started on 15Feb2008 at 00:55:14
>  Exiting.......
>  param_read: mismatch in ca3co2o6.eig
> ----------------------------------------------

Bing-Hong,

  This means wannier90 has found the number of eigenvalues (or kpoints) in 
the file ca3co2o6.eig to be different to the number of states you 
specified in the *.win file (if you are disentangling then this is given 
by num_bands, otherwise num_wann).

  If you do
tail -1 ca3co2o6.eig
  you will see something like
   4   64   11.592490903078
The 1st number is the number of bands, the second the number of kpoints.

  I suspect you have just mis-counted up the number of bands in your 
calculation.

  remember that some Ca pseudopotentials include the semi-core 3s and 3p - 
in which case you might want to investigate the wannier90 keyword 
exclude_bands, which will allow you to remove these states from the 
wannier process.

  Jonathan

[I'll make that error message more informative for the next release!]




-- 
Dr Jonathan Yates         |    Theory of Condensed Matter Group
Corpus Christi College    |    Cavendish Laboratory
Cambridge, CB2 1RH, UK    |    Cambridge, CB3 OHE, UK
email jry20 at cam.ac.uk     |    Tel +44 (0)1223 337461