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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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