[Wien] dstart or symmetry problem

[Bing Zhou]

Dear alll:

Why I got such a case.outputd file after "init_lapw"?


--------------------------------------------------
                              S T R U C T U R A L   I N F O R M A T I O N

--------------------------------------------------


   SUBSTANCE      = Kaolinite structure from Bish, 1993, C1->P1

   LATTICE                      = P
   LATTICE CONSTANTS ARE        =    9.7387070  16.8977490  13.9662150
   NUMBER OF ATOMS IN UNITCELL  =  17
   MODE OF CALCULATION IS       = RELA


    0.6681    0.0000    0.0000    0.0020    0.3720    0.0000    0.1210
0.0151    0.4499


The dstart.error file is as following:

 'ROTDEF' - no symmetry operation found.
 'ROTDEF' - for jatom, index 1 2
 'ROTDEF' - atomposition of jatom   0.2890000   0.4966000   0.4660000
 'ROTDEF' - atomposition of index   0.7890000   0.9966000   0.4660000



How can I fix it?

Thanks!





Bing Zhou
Dept. of Geol. Sc.
The Univ. of Manitoba
Canada R3T 2N2
Tel: (204)474-8395