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

[Peter Blaha]

Probably the same change should be made there.

One problem: It could be that for some weired structures this lower tol 
value leads to other problems ....

On 05/17/2018 10:59 AM, Gavin Abo wrote:
> 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.
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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