Re: [QE-users] Why does the difference between VASP and QE, even though they are BOMD theory

On Wed, 2018-04-11 at 11:19 +0530, Venkataramana Imandi wrote: > Dear QE users, > > Simulation cell parameters are same in the VASP and QE. In both > cases, simulation started from the same input structure. > I am using 6.2.1 version of QE. > QE: I used the BFGS for geometry optimization, Davidson

Re: [QE-users] Why does the difference between VASP and QE, even though they are BOMD theory

Dear Venkataramana, apart from the tips Pietro gave it is clear to me that you get differences between QE and VASP. You're not using the same XC functional. PW91 and PBE are not the same and as far as I remember they differ more for stuff like surfaces or "reaction" barriers... Just search for pa

Re: [QE-users] Why does the difference between VASP and QE, even though they are BOMD theory

Dear Venkataramana Try to decrease conv_thr below 1.0e-9 It might be that the one you are looking for is a local minimum with a  small barrier; convergence threshold in &electrons is quite high and your forces may be too inaccurate to stay around the local minimum ( always supposing that your