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 <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 <[email protected]> wrote: > > Dear Experts, > Please suggest me a way to resolve this issue. > > Thanks and regards, > Anindya Bose > > On Monday, July 23, 2018, Anindya Bose <[email protected] > <mailto:[email protected]>> 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. > > > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users — Stefano Baroni - Trieste — http://stefano.baroni.me <http://stefano.baroni.me/>
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