[Wien] ROTDEF - Error

[Lyudmila Dobysheva]

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
------------------------------------------------------------------
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
------------------------------------------------------------------
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: lyu at ftiudm.ru, lyuka17 at mail.ru (office)
         lyuka17 at gmail.com (home)
Skype:  lyuka17 (home), lyuka18 (office)
http://ftiudm.ru/content/view/25/103/lang,english/
------------------------------------------------------------------