Reciprocal lattice mismatch

[himanshu-rider]

Dear Users,

I was using the wannier90 with Quantum espresso. I am facing a problem with pw2wannier90. It is showing an error as below

“ - Real lattice is ok

Something wrong!

glatt(i,j)= -2.05329534708909 bg(i,j)= -2.05328976376835

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Error in routine pw2wannier90 (4):

 Reciprocal lattice mismatch”

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I am not able to understand if my real lattice is okay, why is it showing an error in reciprocal lattice? I am working on Bi2Te3(R-3m). My inputs are as follows

begin unit_cell_cart

3.7999918477 6.90085859 6.90085859

6.90085859 3.7999918477 6.90085859

6.90085859 6.90085859 3.7999918477

end unit_cell_cart

I got this above information from nscf calculation after multiplying from celldm(1) with crystal axes which I am providing below.

celldm(1)= 19.791100 celldm(2)= 0.000000 celldm(3)= 0.000000

 celldm(4)=   0.912335  celldm(5)=   0.000000  celldm(6)=   0.000000



 crystal axes: (cart. coord. in units of alat)

           a(1) = (   0.362837   0.658919   0.658919 )

           a(2) = (   0.658919   0.362837   0.658919 )

           a(3) = (   0.658919   0.658919   0.362837 )



 reciprocal axes: (cart. coord. in units 2 pi/alat)

           b(1) = ( -2.053290  1.324144  1.324144 )

           b(2) = (  1.324144 -2.053290  1.324144 )

           b(3) = (  1.324144  1.324144 -2.053290 )

Please help me to solve the issue. Thanks in advance.