[Wien] error in symmetry step (not seen by sgroup)

[Gavin Abo]

In WIEN2k 17.1, is tol=1.e-3 in SRC_symmetso/symmetso.f on line 110 okay 
or does the same change need to be made too?  Thanks in advance.

On 5/15/2018 11:43 AM, Peter Blaha wrote:
> Of course the error occurs always, also when running   x symmetry.
> In init_lapw in batch mode, the error is catched automatically and 
> init stops, while in the step-by-step initialization you are supposed 
> to examine case.outputs by yourself and find the problem on your own.
>
> Just check the case.outputs file.
>
> The problem is that this site has "almost"  C3v symmetry and not only 
> C3i. The mirror planes and C2 operations are only slightly invalid and 
> the test in symmetry was not accurate enough.
>
> Edit symmetry.f in SRC_symmetry and search for "tol".
>
> Change the value of tol from 1.d-3 to 1.d-4:
>
>       tol=1.e-3    -->    tol=1.e-4
>
> and recompile.
>
> Thanks for reporting the problem.