[Pw_forum] Forces acting on atoms

Sergi Vela sergi.vela at gmail.com
Wed Oct 4 17:50:32 CEST 2017


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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