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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