[Pw_forum] cpmd cannot reach the electronic ground state

[Paolo Giannozzi]

On Jan 6, 2013, at 9:52 , DONG Juncai wrote:

> I have carried out cpmd calculation with cp.x on a Ge diamond- 
> structured 2x1x1 supercell. However, it seems like that it is  
> impossible to reach the electronic ground state.

it works for me. You need to apply the patch to the 5.0.2 version,  
though.
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>     orthogonalization = 'Gram-Schmidt',
>     electron_dynamics = 'sd'

you should use 'Gram-Schmidt' only for the very first steps,
then 'ortho'. You should use 'damp' instead of 'sd'

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