Re: [Pw_forum] vc-relax (not orthogonal operation)

2015-09-28 Thread Paolo Giannozzi
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

Re: [Pw_forum] vc-relax (not orthogonal operation)

2015-09-28 Thread Bahadır salmankurt
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

[Pw_forum] vc-relax (not orthogonal operation)

2015-09-28 Thread Sohail Ahmad
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