[Pw_forum] unit-printing error?

[Karoly Nemeth]

Hi,

I became aware of some unit printing errors in PWSCF (v.4.0.4). At least 
it seems to be case.
In one of my calculations I got:

      crystal axes: (cart. coord. in units of a_0)
                a(1) = (  2.556193  0.000000  0.000000 )
                a(2) = (  0.000000  2.556193  0.000000 )
                a(3) = (  0.000000  0.000000 30.000000 )

      reciprocal axes: (cart. coord. in units 2 pi/a_0)
                b(1) = (  0.391207  0.000000  0.000000 )
                b(2) = (  0.000000  0.391207  0.000000 )
                b(3) = (  0.000000  0.000000  0.033333 )


Obviously, the reciprocal axes is printed in units of 1/a_0, and not in
"2 pi/a_0". A few lines below in the output, where k-points are listed
I see:

      number of k points=  260  gaussian broad. (Ry)=  0.0300     ngauss = 
-1
                        cart. coord. in units 2pi/a_0
         k(    1) = (   0.0000000   0.0000000   0.0000000), wk = 
0.0039063
         k(    2) = (   0.0000000   0.0000000   0.0041667), wk = 
0.0078125

Comparing reciprocal lattice to the listed k-points, it turns out, that 
k-point are also listed in units of 1/a_0, and not in "2pi/a_0".

This seems to be a unit-printing error, as otherwise everything is 
consistent. If I remember well, in older versions the unit used to be 1/a_0 .
Please let me know if I am right with the above.
Thanks:

Karoly


***********************************************************************
Karoly Nemeth, Ph.D.
Argonne National Laboratory
9700 S. Cass Ave. Argonne, IL 60439.
Advanced Photon Source
Accelerator Physics and Operations Group
Building 401, Room B2200
Tel. 630-252-5813
Fax: 630-252-4732
***********************************************************************