[QE-users] Relax approaches

[Paolo Giannozzi]

On Fri, Nov 9, 2018 at 12:43 PM <pmoreira at ifi.unicamp.br> wrote:


>   I note some commands are not in input file description at:
>
> https://www.quantum-espresso.org/Doc/INPUT_PW.html#__top__


this is the input for pw.x. For cp.x you should look here:
   https://www.quantum-espresso.org/Doc/INPUT_CP.html
There is a large overlap between the two but also some differences

Paoo

>
>
>   For example:
>
>        ion_damping = 0.2,
>        ion_dynamics = 'none'
>
>
>    Which is website page out-dated?
>
>    About my issue. My system has little atoms with forces components
> around 0.005 a.u when I relaxed using "damp" or "bfgs" dynamics. I
> would like no atom has forces greater than 0.002. Does anyone have a
> suggestion for get lower forces?
>
>   With best regards,
>
>   Pedro Moreira
>   Assistant Professor
>   UFSCar, Brazil
>
> _______________________________________________
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> users at lists.quantum-espresso.org
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>


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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