[Wannier] [Fwd: Wannier90 kpoints issue]

[Lex Kemper]

Hello,

I get an error from wannier90 that I don't know how to fix. I am
attempting to do a calculation for a relatively small system, 5 atoms,
in a body-centered tetragonal lattice. When I try to create the pwscf
inputfile, wannier90 gives me this error after the first 2 bvectors.

kmesh_get_bvector: Not enough bvectors found

I'm not sure what this means or how to fix it. Any suggestions?

The (relevant) portions of the input/output are below.


Thanks,

Lex Kemper
University of Florida



-----------------------input----------------------------------
num_bands = 25
num_wann  = 16
num_iter  = 10000

begin unit_cell_cart
bohr
    3.69136240 -3.691362400  11.19734109
    3.69136240  3.691362400  11.19734109
   -3.69136240 -3.691362400  11.19737870
end unit_cell_cart

begin atoms_cart
ang
Sr       0.000000000   0.000000000   0.000000000
Fe       1.953385000   0.000000000   2.962700000
Fe       0.000000000   1.953385000   2.962700000
As       0.000000000   0.000000000   4.192813040
As       1.953385000   1.953385000   1.732586960
end atoms_cart

mp_grid : 4 4 4

begin kpoints
  0 0 0
  0 0 0.25
etc
end kpoints
----------------------------------------------------

----------------output-----------------------------
  *---------------------------------- K-MESH 
----------------------------------*
 
+----------------------------------------------------------------------------+
  |                    Distance to Nearest-Neighbour Shells 
        |
  |                    ------------------------------------ 
        |
  |          Shell             Distance (Ang^-1)          Multiplicity 
        |
  |          -----             -----------------          ------------ 
        |
  |             1                   0.265096                      2 
        |
  |             2                   0.423354                      6 
        |
  |             3                   0.423356                      2 
        |
  |             4                   0.530192                      2 
        |
  |             5                   0.565491                      2 
        |
  |             6                   0.565492                      4 
        |
  |             7                   0.565494                      2 
        |
  |             8                   0.568613                      4 
        |
  |             9                   0.627372                      4 
        |
  |            10                   0.627374                      4 
        |
  |            11                   0.775166                      2 
        |
  |            12                   0.775168                      4 
        |
 
+----------------------------------------------------------------------------+
  | 
        |
  |         Complete list of b-vectors and their lengths 
        |
  | 
        |
 
+----------------------------------------------------------------------------+
  | b-vector     1 : (      0.000001    0.000000    0.265096  ) 
0.265096  |
  | b-vector     2 : (     -0.000001    0.000000   -0.265096  ) 
0.265096  |
  Exiting.......
  kmesh_get_bvector: Not enough bvectors found

--------------------------------------------------------------------------------