[Pw_forum] Why there difference between my results and those

[张 洪彬]

Thank you for your kind help.
In the output files(scf.out and band.out) I found something like below, 
which is alike those in the output files of si in example05.
In scf out file:
     Cartesian axes
     site n.     atom                  positions (a_0 units)
         1           Mg  tau(  1) = (   0.0000000   0.0000000   0.0000000  
)
         2           B   tau(  2) = (   0.5000000   0.2886800   0.5705000  
)
         3           B   tau(  3) = (   0.0000000   0.5773500   0.5705000  
)
     number of k points= 3600 (tetrahedron method)
                       cart. coord. in units 2pi/a_0
        k(   1) = (   0.0166667   0.0288675   0.0146071), wk =   0.0002963
        k(   2) = (   0.0166667   0.0288675   0.0438212), wk =   0.0002963
        k(   3) = (   0.0166667   0.0288675   0.0730353), wk =   0.0002963  
 
In band.out
     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  1.000000  0.000000  0.000000 )  
               a(2) = ( -0.500000  0.866025  0.000000 )  
               a(3) = (  0.000000  0.000000  1.141000 )  
     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.000000  0.577350  0.000000 )  
               b(2) = (  0.000000  1.154701  0.000000 )  
               b(3) = (  0.000000  0.000000  0.876424 )  
     ..........
     Cartesian axes
     site n.     atom                  positions (a_0 units)
         1           Mg  tau(  1) = (   0.0000000   0.0000000   0.0000000  
)
         2           B   tau(  2) = (   0.5000000   0.2886800   0.5705000  
)
         3           B   tau(  3) = (   0.0000000   0.5773500   0.5705000  
)
    number of k points=  283  gaussian broad. (ryd)=  0.0100     ngauss =   
0
                       cart. coord. in units 2pi/a_0
        k(   1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0070671
        k(   2) = (   0.0000000   0.0100000   0.0000000), wk =   0.0070671
        k(   3) = (   0.0000000   0.0200000   0.0000000), wk =   0.0070671

Isn't these k-points in cartesian? And how can one adjust k-points to fit 
in different coordination?

Regards
Hongbin Zhang

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