<div dir="ltr"><div>Dear all,</div><div><br></div><div>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.</div><div>I suspect the error occurs in call kmesh_get(), but I am not able to be more precise.</div><div><br></div><div>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.</div><div><br></div><div>I attach the wout part below<br></div><div><br></div><div><div>       K-POINT GRID</div><div>                                ------------</div><div>  </div><div>             Grid size =  1 x  1 x  1      Total points =    1</div><div>  </div><div>  </div><div> *---------------------------------- MAIN ------------------------------------*</div><div> |  Number of Wannier Functions               :                32             |</div><div> |  Number of Objective Wannier Functions     :                32             |</div><div> |  Number of input Bloch states              :                47             |</div><div> |  Output verbosity (1=low, 5=high)          :                 1             |</div><div> |  Timing Level (1=low, 5=high)              :                 1             |</div><div> |  Optimisation (0=memory, 3=speed)          :                 3             |</div><div> |  Length Unit                               :               Ang             |</div><div> |  Post-processing setup (write *.nnkp)      :                 F             |</div><div> |  Using Gamma-only branch of algorithms     :                 F             |</div><div> *----------------------------------------------------------------------------*</div><div> *------------------------------- WANNIERISE ---------------------------------*</div><div> |  Total number of iterations                :              1000             |</div><div> |  Number of CG steps before reset           :                 5             |</div><div> |  Trial step length for line search         :             2.000             |</div><div> |  Convergence tolerence                     :         0.100E-09             |</div><div> |  Convergence window                        :                -1             |</div><div> |  Iterations between writing output         :                 1             |</div><div> |  Iterations between backing up to disk     :               100             |</div><div> |  Write r^2_nm to file                      :                 F             |</div><div> |  Write xyz WF centres to file              :                 F             |</div><div> |  Write on-site energies <0n|H|0n> to file  :                 F             |</div><div> |  Use guiding centre to control phases      :                 F             |</div><div> |  Use phases for initial projections        :                 F             |</div><div> *----------------------------------------------------------------------------*</div><div> *------------------------------- DISENTANGLE --------------------------------*</div><div> |  Using band disentanglement                :                 T             |</div><div> |  Total number of iterations                :               200             |</div><div> |  Mixing ratio                              :             0.500             |</div><div> |  Convergence tolerence                     :         1.000E-10             |</div><div> |  Convergence window                        :                 3             |</div><div> *----------------------------------------------------------------------------*</div><div> Time to read parameters        0.004 (sec)</div><div><br></div><div> *---------------------------------- K-MESH ----------------------------------*</div><div> +----------------------------------------------------------------------------+</div><div> |                    Distance to Nearest-Neighbour Shells                    |</div><div> |                    ------------------------------------                    |</div><div> |          Shell             Distance (Ang^-1)          Multiplicity         |</div><div> |          -----             -----------------          ------------         |</div><div> |             1                   1.685697                      8            |</div><div> |             2                   1.946475                      6            |</div><div> |             3                   2.752732                     12            |</div><div> |             4                   3.227864                     24            |</div><div> |             5                   3.371394                      8            |</div><div> |             6                   3.892951                      6            |</div><div> |             7                   4.242245                     24            |</div><div> |             8                   4.352451                     24            |</div><div> |             9                   4.767871                     24            |</div><div> |            10                   5.057091                     32            |</div><div> |            11                   5.505464                     12            |</div><div> |            12                   5.757752                     48            |</div><div> |            13                   5.839426                     30            |</div><div> |            14                   6.155295                     24            |</div><div> |            15                   6.381946                     24            |</div><div> |            16                   6.455728                     24            |</div><div> |            17                   6.742788                      8            |</div><div><br></div><div>===================================================================</div><div><br></div><div>and the win file here</div><div><br></div><div><div><div>num_wann=<span style="white-space:pre-wrap">     </span> 32</div><div>num_iter=<span style="white-space:pre-wrap">     </span> 1000</div><div><br></div><div>begin atoms_frac</div><div>  C<span style="white-space:pre-wrap">        </span> 0.93750000000000000<span style="white-space:pre-wrap">    </span> 0.93750000000000000<span style="white-space:pre-wrap">    </span> 0.93750000000000000</div><div>  C<span style="white-space:pre-wrap"> </span> 0.43750000000000000<span style="white-space:pre-wrap">    </span> 0.93750000000000000<span style="white-space:pre-wrap">    </span> 0.93750000000000000</div><div>  C<span style="white-space:pre-wrap"> </span> 0.93750000000000000<span style="white-space:pre-wrap">    </span> 0.43750000000000000<span style="white-space:pre-wrap">    </span> 0.93750000000000000</div><div>  C<span style="white-space:pre-wrap"> </span> 0.43750000000000000<span style="white-space:pre-wrap">    </span> 0.43750000000000000<span style="white-space:pre-wrap">    </span> 0.93750000000000000</div><div>  C<span style="white-space:pre-wrap"> </span> 0.93750000000000000<span style="white-space:pre-wrap">    </span> 0.93750000000000000<span style="white-space:pre-wrap">    </span> 0.43750000000000000</div><div>  C<span style="white-space:pre-wrap"> </span> 0.43750000000000000<span style="white-space:pre-wrap">    </span> 0.93750000000000000<span style="white-space:pre-wrap">    </span> 0.43750000000000000</div><div>  C<span style="white-space:pre-wrap"> </span> 0.93750000000000000<span style="white-space:pre-wrap">    </span> 0.43750000000000000<span style="white-space:pre-wrap">    </span> 0.43750000000000000</div><div>  C<span style="white-space:pre-wrap"> </span> 0.43750000000000000<span style="white-space:pre-wrap">    </span> 0.43750000000000000<span style="white-space:pre-wrap">    </span> 0.43750000000000000</div><div>  C<span style="white-space:pre-wrap"> </span> 0.06250000000000000<span style="white-space:pre-wrap">    </span> 0.06250000000000000<span style="white-space:pre-wrap">    </span> 0.06250000000000000</div><div>  C<span style="white-space:pre-wrap"> </span> 0.56250000000000000<span style="white-space:pre-wrap">    </span> 0.06250000000000000<span style="white-space:pre-wrap">    </span> 0.06250000000000000</div><div>  C<span style="white-space:pre-wrap"> </span> 0.06250000000000000<span style="white-space:pre-wrap">    </span> 0.56250000000000000<span style="white-space:pre-wrap">    </span> 0.06250000000000000</div><div>  C<span style="white-space:pre-wrap"> </span> 0.56250000000000000<span style="white-space:pre-wrap">    </span> 0.56250000000000000<span style="white-space:pre-wrap">    </span> 0.06250000000000000</div><div>  C<span style="white-space:pre-wrap"> </span> 0.06250000000000000<span style="white-space:pre-wrap">    </span> 0.06250000000000000<span style="white-space:pre-wrap">    </span> 0.56250000000000000</div><div>  C<span style="white-space:pre-wrap"> </span> 0.56250000000000000<span style="white-space:pre-wrap">    </span> 0.06250000000000000<span style="white-space:pre-wrap">    </span> 0.56250000000000000</div><div>  C<span style="white-space:pre-wrap"> </span> 0.06250000000000000<span style="white-space:pre-wrap">    </span> 0.56250000000000000<span style="white-space:pre-wrap">    </span> 0.56250000000000000</div><div>  C<span style="white-space:pre-wrap"> </span> 0.56250000000000000<span style="white-space:pre-wrap">    </span> 0.56250000000000000<span style="white-space:pre-wrap">    </span> 0.56250000000000000</div><div>end atoms_frac</div><div><br></div><div>begin unit_cell_cart</div><div>  bohr</div><div> -6.09999999999999964  0.00000000000000000  6.09999999999999964</div><div>  0.00000000000000000  6.09999999999999964  6.09999999999999964</div><div> -6.09999999999999964  6.09999999999999964  0.00000000000000000</div><div>end unit_cell_cart</div><div><br></div><div>mp_grid : 1 1 1</div><div><br></div><div>kmesh_tol=0.000001</div><div><br></div><div>begin projections</div><div>  C:sp3</div><div>end projections</div><div><br></div><div>====================================================================</div><div><br></div><div>Thanks in advance.</div><div><br></div><div>Jacopo Simoni,<br></div><div>Research scientist <br></div><div>Lawrence Berkeley Nat. Lab. & OTI Lumionics<br></div></div></div></div></div>