Hi, everyone
I am trying to change the atomiccoordinateformat from ang to scalecartesian.

I calculated it by hand. But it seems impossible if the system is too large.

How do you change it.Is there some simple way to do it?

Example:
LatticeConstant    8.6514 Ang
%block LatticeVectors
 1.0000 0.00000000 0.00000000
 -0.50000 0.8660254 0.00000000
 0.00000000 0.00000000 2.000000
%endblock LatticeVectors

AtomicCoordinatesFormat Ang

%block AtomicCoordinatesAndAtomicSpecies
    0.00000000    0.00000000    2.35460760   1       1  Au
    1.46700112    0.84919753   -0.23066334   1       2  Au
    2.89953753   -0.02925428    2.65757611   1       3  Au
    4.32569038    0.83247950    0.00000000   1       4  Au
    5.76513068   -0.00295098    2.68342880   1       5  Au
    7.20948396    0.83247950    0.00000000   1       6  Au
   -1.48823309    2.49842483    2.66695348   1       7  Au
    0.00000000    3.32991801    0.00000000   1       8  Au
    1.34681623    2.52793172    2.29986223   1       9  Au
    2.88379359    3.32991801    0.00000000   1      10  Au
    4.37184246    2.49350308    2.66713826   1      11  Au
    5.76758717    3.32991801    0.00000000   1      12  Au
   -2.88496496    4.99629758    2.68129387   1      13  Au
   -1.44189679    5.82735651    0.00000000   1      14  Au
   -0.01617438    5.03568859    2.66152987   1      15  Au
    1.44189679    5.82735651    0.00000000   1      16  Au
    2.89976473    5.03817471    2.66126078   1      17  Au
    4.32569038    5.82735651    0.00000000   1      18  Au

Responder a