Re: [Pw_forum] grid phonon calculation at non-gamma point cannot reach convergence

2017-10-02 Thread Isaiah Moses
Hi Yuan, Your structure seems big, many nbnd. For such structure, smaller value of alpha_mix(1) in phonon input is helpful for convergence. Non inclusion of alpha_mix(1) in your input file implies that the default value of 0.7 would be used. Include alpha_mix(1) and use smaller value such as 0.2.

[Pw_forum] grid phonon calculation at non-gamma point cannot reach convergence

2017-10-02 Thread yuan liang
Dear QE developers and users, Recently I'm trying to calculate phonon dos via ph.x, however, although I can get fine convergence result at gamma point, ph.x cannot reach convergence within 100 steps and stop automaticly at the 1st non gamma point on my mesh. The material is YVO3, orthorhombic,