Hi Fen Hong, use-->> AtomCoorFormatOut ScaledCartesian with type of run=cg and cg steps=0
regards, 1009u On Thu, Jan 28, 2010 at 12:08 PM, Fen Hong <[email protected]> wrote: > 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 > > >
