On Mon, Sep 28, 2015 at 11:03 PM, Sohail Ahmad
wrote:
> cell_dofree = 'xy'
>
you cannot use this option: it breaks hexagonal symmetry.
Paolo
--
Paolo Giannozzi, Dept. Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax
Dear Sohail Ahmad
using *nosym=.true*. in can solve the problem. But I dont know it
is suitable or not.
Regards
2015-09-29 0:03 GMT+03:00 Sohail Ahmad :
> Dear QE users,
> I am using vc-relax first time to get the optimised structure of MoS2
> monolayer.
> I
Dear QE users,
I am using vc-relax first time to get the optimised structure of MoS2 monolayer.
I believe the symmetry is breaking in the second step due to relaxation in x
and y direction it is changing the number of k-points.
What is the solution ??? (Somebody suggested a bigger cell with