[Wannier] Using Wannier90 for 1D system

[郭怀明]

Dear all,

 I try to use wannier90 to get maximum localized wannier function (MLWF) for a 1D system. For each k, there are two nearest neighbors. However such B vectors do not satisfy the B1 condition. So I use skip_B1_tests=.true.,and it does not work.

The followin is part of my win file. wannier90 will search 10 nearese neighbors. Only two NN vectors are useful for my 1D problem (I do not want to prepare more useless data in mmn and amn files). How do I fix this problem? Thank you for the helps!




Sincerely,

Huaiming Guo

*---------------------------------- K-MESH ----------------------------------*
 +----------------------------------------------------------------------------+
 |                    Distance to Nearest-Neighbour Shells                    |
 |                    ------------------------------------                    |
 |          Shell             Distance (Ang^-1)          Multiplicity         |
 |          -----             -----------------          ------------         |
 |             1                   0.078540                      2            |
 |             2                   0.157080                      2            |
 |             3                   0.235619                      2            |
 |             4                   0.314159                      2            |
 |             5                   0.392699                      2            |
 |             6                   0.471239                      2            |
 |             7                   0.549779                      2            |
 |             8                   0.628319                      6            |
 |             9                   0.633208                      8            |
 |            10                   0.647656                      8            |
 |            11                   0.671044                      8            |
 |            12                   0.702481                      8            |
 +----------------------------------------------------------------------------+
 | The b-vectors are chosen automatically                                     |
 | The following shells are used:   1,  9                                     |
 +----------------------------------------------------------------------------+
 |                        Shell   # Nearest-Neighbours                        |
 |                        -----   --------------------                        |
 |                          1               2                                 |
 |                          9               8                                 |
 +----------------------------------------------------------------------------+
 | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)]  |
 +----------------------------------------------------------------------------+
 |                  b_k Vectors (Ang^-1) and Weights (Ang^2)                  |
 |                  ----------------------------------------                  |
 |            No.         b_k(x)      b_k(y)      b_k(z)        w_b           |
 |            ---        --------------------------------     --------        |
 |             1         0.078540    0.000000    0.000000    78.523917        |
 |             2        -0.078540    0.000000    0.000000    78.523917        |
 |             3         0.078540    0.628319    0.000000     0.633257        |
 |             4         0.078540    0.000000    0.628319     0.633257        |
 |             5         0.078540    0.000000   -0.628319     0.633257        |
 |             6         0.078540   -0.628319    0.000000     0.633257        |
 |             7        -0.078540    0.628319    0.000000     0.633257        |
 |             8        -0.078540    0.000000    0.628319     0.633257        |
 |             9        -0.078540    0.000000   -0.628319     0.633257        |
 |            10        -0.078540   -0.628319    0.000000     0.633257        |


!---------part of win file----------------------------------`

begin unit_cell_cart
     8.0    0.0     0.0
     0.0    10.0    0.0
     0.0    0.0     10.0
end unit_cell_cart

begin atoms_cart
C        0.0     5.0     5.0
C        2.0     5.0     5.0
C        4.0     5.0     5.0
C        6.0     5.0     5.0
end atoms_cart

mp_grid =    10    1     1

begin kpoints
      0.000000000000      0.000000000000      0.000000000000
      0.100000000000      0.000000000000      0.000000000000
      0.200000000000      0.000000000000      0.000000000000
      0.300000000000      0.000000000000      0.000000000000
      0.400000000000      0.000000000000      0.000000000000
      0.500000000000      0.000000000000      0.000000000000
      0.600000000000      0.000000000000      0.000000000000
      0.700000000000      0.000000000000      0.000000000000
      0.800000000000      0.000000000000      0.000000000000
      0.900000000000      0.000000000000      0.000000000000
end kpoints


 
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