[QE-users] Non-convergence in PWscf without smearing and phonon calculation

[Lorenzo Paulatto]

> Q1: what's wrong with my system? Does it mean that my system is actually 
> metallic?

The only way to be sure is to plot the electronic bands.

> Q2: note that in ph.x, I can't find ways as smearing in pw.x module, 
> what can I do to improve convergence? I have searched posts in archive, 
> it seems that explosion of convergence means "something" but I don't 
> know what exactly that is, could anybody tell me?

You can share your input and output, to allow us to check if there is 
any problem with it. TiO2 isn't some kind of top-secret novel material...

cheers

> 
> 
> Thanks in advance.
> 
> 
> Huang Yike, PhD candidate.
> 
> Dalian Institute of Chemical Physics, CAS, China.
> 
> 
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
> 

-- 
Lorenzo Paulatto - Paris