[Pw_forum] Forces acting on atoms

[Lorenzo Paulatto]

Dear Sergi,
nothing has changed since version 4.2 in this regard. In order to have
forces printed you need to set tprnfor=.true., which is the default in case
of a relax or md calculation, but not for scf.

http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm140629872609568

kind regards


On 4 October 2017 at 17:50, Sergi Vela <sergi.vela at gmail.com> wrote:

> Dear Colleagues,
>
> In version 4.2.1 of QE, the pw module was routinely printing the forces
> acting on each individual atom after convergence of an scf calculation (see
> example below). This is no longer the case in versions 5.x and 6.x.
>
> My question is simple. Is it possible to retrieve this information somehow
> in the newer versions?
>
> Bests,
> Dr. Sergi Vela
> Laboratoire de Chimie Quantique,
> University of Strasbourg, France
>
> ______________________________________
>
> !    total energy              =    -143.62326230 Ry
>      Harris-Foulkes estimate   =    -143.62326230 Ry
>      estimated scf accuracy    <          8.8E-10 Ry
>
>      The total energy is the sum of the following terms:
>
>      one-electron contribution =    -566.89647099 Ry
>      hartree contribution      =     286.52522450 Ry
>      xc contribution           =     -35.32623888 Ry
>      ewald contribution        =     172.08018457 Ry
>      Dispersion Correction     =      -0.00596150 Ry
>
>      total magnetization       =     1.00 Bohr mag/cell
>      absolute magnetization    =     1.20 Bohr mag/cell
>
>      convergence has been achieved in   9 iterations
>
>  *    Forces acting on atoms (Ry/au):*
>
>      atom   1 type  1   force =     0.01141540    0.00141208    0.00194435
>      atom   2 type  1   force =    -0.00116510    0.00074482   -0.00001716
>      atom   3 type  2   force =    -0.00032967   -0.00037298   -0.00007613
>      atom   4 type  2   force =    -0.00457845   -0.00237009   -0.00057448
>      atom   5 type  2   force =    -0.00050653    0.00019056   -0.00019748
>      atom   6 type  3   force =    -0.00262788    0.00028709   -0.00053113
>      atom   7 type  3   force =    -0.00025575   -0.00018792   -0.00004504
>      atom   8 type  3   force =    -0.00195202    0.00029645   -0.00050293
> ____________________________________________
>
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>



-- 
Lorenzo Paulatto - Paris
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