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