[Wien] Do I should accept the struct generated by sgroup?

[B. Yanchitsky]

yxl at email.jlu.edu.cn wrote:
> Do you mean if i have the corret structure corresponding
> to one of the 230 space groups,then i should ignore the sgroup warning?

There is a standard setting for each space group (international
tables). sgroup determines the space group for your structure
and then performs a check that your structure is in correspondence with
this standard setting. If sgroup produces warnings, then
something is wrong with structure file.


But sometimes when i make a structure with only one symmetry operation,dstart will warn:dstart error :'ROTDEF'-no symmetry
operation found.
> Do you have met this situation? how to treat it?

For the case of single symmetry operation, MULT=1 for all atoms, check this. Also
for this case lattice must be primitive, "P" flag.

Best,
Bogdan