[Pw_forum] Cannot reach the target temperature in vc-md calculation using pwscf; and where I can find the updated velocities?

[Paolo Giannozzi]

On Nov 30, 2012, at 20:04 , Alexey Akimov wrote:

> If i remember it correctly there was an issue (bug) with QE v.4.*  
> regarding temperature control with vc-md. I once found it somewhere  
> in the QE archive. The problem was supposed to be fixed in v.5.  
> Also the temperature should be correct if you do just md (not vc- 
> md) simulation,even in version 4.
> P.S. Please, correct me if i'm wrong with something.

what you say is correct, apart from minor inaccuracies:
- I don't think anybody knows when the problem with temperature in vc- 
md started;
   it may have been there since the beginning
- not sure if the problem was supposed to be fixed in v.5. In any  
case, it wasn't, and it
   will not until somebody with sufficient knowledge and interest in  
this feature will fix it.

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