[QE-users] Relax approaches
p.giannozzi at gmail.com
Fri Nov 9 13:25:09 CET 2018
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:
this is the input for pw.x. For cp.x you should look here:
There is a large overlap between the two but also some differences
> 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
> users mailing list
> users at lists.quantum-espresso.org
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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