[Pw_forum] Help with atomic relaxation (Issue with convergence)

[Paolo Giannozzi]

On Jan 23, 2012, at 17:25 , giuseppe.mattioli at mlib.ism.cnr.it wrote:

>> So, I wanted to ask how I can make is equilibrate faster? Would a  
>> lower
>> value of conv_thr (1e-4 oe 1e-5)
>
> Maybe, but you are going to calculate poorly converged forces on  
> ions...

note however that as the structural optimization goes on, the  
convergence
threshold for self-consistency is automatically reduced (by up to a  
factor
"upscale" that can be specified in input; default=100). So starting  
with a
relatively large conv_thr (although I would not recommand anything >  
1e-5)
may not be that bad after all

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222