On 01.04.2015 11:10, bayarr temuujin wrote:
Error in DSTART
'ROTDEF' - no symmetry operation found.
I am attaching structure file.
I first start with nn program:
x nn
specify nn-bondlength factor: (usually=2) [and optionally dlimit,
dstmax (about
1.d-5, 20)]
2
DSTMAX: 238.490731650000
iix,iiy,iiz 34 34 2 243.510210000000
243.510210000000 429.713030000000
nnn too small
0.008u 0.008s 0:01.16 0.0% 0+0k 0+24io 0pf+0w
So, it sees an error.
(From program nn:
PARAMETER (NNN=100000)
! NNN NUMBER OF NEIGHBOURS)
> In my opinion structure seems good and x
> symmetry showed no error but here it says no symmetry operation found.
x symmetry gives an output with:
---------- ERROR ------------------
ERROR: (multiplicity of atom 1 )*(number of
pointgroup-operations)
ERROR: is NOT = (number of spacegroup-operations)
ERROR: MULT: 2 ISYM: 4 NSYM 4
ERROR: Check your struct file with x sgroup
---------- ERROR ------------------
x sgroup changes struct file.
Look in your structure in xcrysden, is it what you want to have? Check
distances between atoms.
Best wishes
Lyudmila Dobysheva
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