[Wannier] seg fault during wannier_setup call in library mode

[Jacopo Simoni]

Dear all,

I am running wannier90 in library mode and I am trying to compute a diamond
supercell (it was generated using phonopy). I am getting a segmentation
fault due to invalid memory reference when I am calling the wannier_setup
subroutine.
I suspect the error occurs in call kmesh_get(), but I am not able to be
more precise.

As I said this is a supercell calculation and I suspect this has something
to do with this. Given that I am having a lot of problems in running
wannier90 with supercells, any advise on how to do this would be greatly
appreciated.

I attach the wout part below

      K-POINT GRID
                                ------------

             Grid size =  1 x  1 x  1      Total points =    1


 *---------------------------------- MAIN
------------------------------------*
 |  Number of Wannier Functions               :                32
   |
 |  Number of Objective Wannier Functions     :                32
   |
 |  Number of input Bloch states              :                47
   |
 |  Output verbosity (1=low, 5=high)          :                 1
   |
 |  Timing Level (1=low, 5=high)              :                 1
   |
 |  Optimisation (0=memory, 3=speed)          :                 3
   |
 |  Length Unit                               :               Ang
   |
 |  Post-processing setup (write *.nnkp)      :                 F
   |
 |  Using Gamma-only branch of algorithms     :                 F
   |
 *----------------------------------------------------------------------------*
 *------------------------------- WANNIERISE
---------------------------------*
 |  Total number of iterations                :              1000
   |
 |  Number of CG steps before reset           :                 5
   |
 |  Trial step length for line search         :             2.000
   |
 |  Convergence tolerence                     :         0.100E-09
   |
 |  Convergence window                        :                -1
   |
 |  Iterations between writing output         :                 1
   |
 |  Iterations between backing up to disk     :               100
   |
 |  Write r^2_nm to file                      :                 F
   |
 |  Write xyz WF centres to file              :                 F
   |
 |  Write on-site energies <0n|H|0n> to file  :                 F
   |
 |  Use guiding centre to control phases      :                 F
   |
 |  Use phases for initial projections        :                 F
   |
 *----------------------------------------------------------------------------*
 *------------------------------- DISENTANGLE
--------------------------------*
 |  Using band disentanglement                :                 T
   |
 |  Total number of iterations                :               200
   |
 |  Mixing ratio                              :             0.500
   |
 |  Convergence tolerence                     :         1.000E-10
   |
 |  Convergence window                        :                 3
   |
 *----------------------------------------------------------------------------*
 Time to read parameters        0.004 (sec)

 *---------------------------------- K-MESH
----------------------------------*
 +----------------------------------------------------------------------------+
 |                    Distance to Nearest-Neighbour Shells
  |
 |                    ------------------------------------
  |
 |          Shell             Distance (Ang^-1)          Multiplicity
   |
 |          -----             -----------------          ------------
   |
 |             1                   1.685697                      8
  |
 |             2                   1.946475                      6
  |
 |             3                   2.752732                     12
  |
 |             4                   3.227864                     24
  |
 |             5                   3.371394                      8
  |
 |             6                   3.892951                      6
  |
 |             7                   4.242245                     24
  |
 |             8                   4.352451                     24
  |
 |             9                   4.767871                     24
  |
 |            10                   5.057091                     32
  |
 |            11                   5.505464                     12
  |
 |            12                   5.757752                     48
  |
 |            13                   5.839426                     30
  |
 |            14                   6.155295                     24
  |
 |            15                   6.381946                     24
  |
 |            16                   6.455728                     24
  |
 |            17                   6.742788                      8
  |

===================================================================

and the win file here

num_wann= 32
num_iter= 1000

begin atoms_frac
  C 0.93750000000000000 0.93750000000000000 0.93750000000000000
  C 0.43750000000000000 0.93750000000000000 0.93750000000000000
  C 0.93750000000000000 0.43750000000000000 0.93750000000000000
  C 0.43750000000000000 0.43750000000000000 0.93750000000000000
  C 0.93750000000000000 0.93750000000000000 0.43750000000000000
  C 0.43750000000000000 0.93750000000000000 0.43750000000000000
  C 0.93750000000000000 0.43750000000000000 0.43750000000000000
  C 0.43750000000000000 0.43750000000000000 0.43750000000000000
  C 0.06250000000000000 0.06250000000000000 0.06250000000000000
  C 0.56250000000000000 0.06250000000000000 0.06250000000000000
  C 0.06250000000000000 0.56250000000000000 0.06250000000000000
  C 0.56250000000000000 0.56250000000000000 0.06250000000000000
  C 0.06250000000000000 0.06250000000000000 0.56250000000000000
  C 0.56250000000000000 0.06250000000000000 0.56250000000000000
  C 0.06250000000000000 0.56250000000000000 0.56250000000000000
  C 0.56250000000000000 0.56250000000000000 0.56250000000000000
end atoms_frac

begin unit_cell_cart
  bohr
 -6.09999999999999964  0.00000000000000000  6.09999999999999964
  0.00000000000000000  6.09999999999999964  6.09999999999999964
 -6.09999999999999964  6.09999999999999964  0.00000000000000000
end unit_cell_cart

mp_grid : 1 1 1

kmesh_tol=0.000001

begin projections
  C:sp3
end projections

====================================================================

Thanks in advance.

Jacopo Simoni,
Research scientist
Lawrence Berkeley Nat. Lab. & OTI Lumionics
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