2 May
2007
2 May
'07
4:49 p.m.
Hi Vivek, This one's easy: atoms works to five figures past the decimal point. You've written 1/3 as 0.33330, and 2/3 as 0.66670. Try 0.33333 and 0.66667 and I think your problem will be solved... --Scott Calvin Sarah Lawrence College At 05:15 PM 5/2/2007, you wrote:
! This atoms input file was generated by Artemis 0.8.007 ! Atoms written by and copyright (c) Bruce Ravel, 1998-2001 title = ... space = P63/MMC a = 2.7040 b = 2.7040 c = 4.2820 alpha = 90.0 beta = 90.0 gamma = 120.0 core = Ru edge = K rmax = 3.0 shift 0.00000 0.00000 0.00000 atoms ! elem x y z tag occ. Ru 0.33330 0.66670 0.25000 Ru 1.00000