[QE-users] Error related to point group symmetry

[Anindya Bose]

Dear Dr Stefano Baroni,
I have tried this method by using the card use_all_frac=.true.,  in
relax,scf and I got the correct point group symmetry however this causing
trouble in the phonon and epw calculations.Is there any trade off which I
can make to have the calculation symmetrically and technically correct for
the higher level computation(like phonon,epw etc).Can't I have a Graphene
script from VNL ATK Quantumwise with all the possible corrections.I will be
waiting for your response.

Thanks and regards,
Anindya Bose
Research Fellow,
Indian Institute of Information Technology Allahabad.

On Fri, Jul 27, 2018 at 8:52 PM, Stefano Baroni <baroni at sissa.it> wrote:

> Please, have a look at this note and see if you find a fix.
> http://www.quantum-espresso.org/Doc/pw_user_guide/node21.html#
> SECTION000600190000000000000
> If you do, please let us know. Regards — SB
>
> On 27 Jul 2018, at 12:26, Anindya Bose <anindya at iiita.ac.in> wrote:
>
> Dear Experts,
> Please suggest me a way to resolve this issue.
>
> Thanks and regards,
> Anindya Bose
>
> On Monday, July 23, 2018, Anindya Bose <anindya at iiita.ac.in> wrote:
> > Dear Experts,
> > I am facing a problem with point group symmetry error.Actually While
> doing the vc-relax and scf calculation of Graphene, my relax.out and
> scf.out file gives wrong point group information D_2h(mmm) rather than
> d3h(the correct one) and even my scf.out and ph.out showing a wrong point
> group information C_s(m).
> >
> > The results are enclosed in the following(relax.out)
> >     point group C_s (m)
> >      there are  2 classes
> >      the character table:
> >
> >        E     s
> > A'     1.00  1.00
> > A''    1.00 -1.00
> >
> >      the symmetry operations in each class and the name of the first
> element:
> >
> >      E        1
> >           identity
> >      s        2
> >           inv. 180 deg rotation - cart. axis [0,0,1]
> >
> >
> > I have tried a lot to change my structure but I am still unable to
> resolve this issues.If anyone faced the same issue related to point group
> symmetry error then please help me to solve this difficulty.I will be
> waiting for the response.
> > Thanks and regards,
> > Anindya Bose
> > Research Fellow,
> > Indian Institute of Information Technology Allahabad.
> >
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>
> —
> Stefano Baroni - Trieste —  http://stefano.baroni.me
>
>
>
>
>
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