[QE-users] symmetry traces in sym_band.f90

[Hongyi Zhao]

On Mon, Mar 7, 2022 at 9:10 PM Gerson J. Ferreira
<gersonjferreira at ufu.br> wrote:
>
> I've tested Andrea's suggestion now, and it fixes the bug in the classes of D_3h. The modification was
>
> (quoting Andrea's email)
>
> In PW/src/divide_class_so.f90 at line 653 there is now:
>
>> IF (nelem(iclass)>1) THEN
>>    which_irr(iclass)=9
>> ELSE
>>    which_irr(iclass)=6
>> END IF
>
>
> This test should be
>
>> IF (nelem(iclass)>2) THEN
>>    which_irr(iclass)=9
>> ELSE
>>    which_irr(iclass)=6
>> END IF

Thank you for your confirmation. I asked you about the use of this
patch in another email in this thread.

Best,
Hongyi