[QE-users] vc-relax not converge and the energy cycles

[Lorenzo Paulatto]

>       enthalpy old            =    -264.9902566026 Ry
>       enthalpy new            =    -264.9902565846 Ry
> 

You enthalpy oscillates between two values that differ by 1.8e-8, which 
is really a tiny difference. If you put the total energy threshold this 
small, it is too small.

If the relax does not converge because pressure stays high, try to stop 
it and restart from the last cell and coordinates because, which will 
use a slightly different effective ctoff and may cure thhis problem

kind regards


-- 
Lorenzo Paulatto - Paris