<div dir="ltr"><div><div>Dear Sergi,<br></div>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.<br><br><a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm140629872609568">http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm140629872609568</a><br><br></div>kind regards<br><br></div><div class="gmail_extra"><br><div class="gmail_quote">On 4 October 2017 at 17:50, Sergi Vela <span dir="ltr"><<a href="mailto:sergi.vela@gmail.com" target="_blank">sergi.vela@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><span style="color:rgb(0,0,0);font-size:12.8px">Dear Colleagues, </span><div style="color:rgb(0,0,0);font-size:12.8px"><br></div><div style="color:rgb(0,0,0);font-size:12.8px">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. </div><div style="color:rgb(0,0,0);font-size:12.8px"><br></div><div style="color:rgb(0,0,0);font-size:12.8px">My question is simple. Is it possible to retrieve this information somehow in the newer versions? </div><div style="color:rgb(0,0,0);font-size:12.8px"><br></div><div style="color:rgb(0,0,0);font-size:12.8px">Bests,</div><div style="color:rgb(0,0,0);font-size:12.8px">Dr. Sergi Vela</div><div style="color:rgb(0,0,0);font-size:12.8px">Laboratoire de Chimie Quantique, <br></div><div style="color:rgb(0,0,0);font-size:12.8px">University of Strasbourg, France</div><div style="color:rgb(0,0,0);font-size:12.8px"><br></div><div style="color:rgb(0,0,0);font-size:12.8px">______________________________<wbr>________<br></div><div style="color:rgb(0,0,0);font-size:12.8px"><br></div><div style="color:rgb(0,0,0);font-size:12.8px"><div>! total energy = -143.62326230 Ry</div><div> Harris-Foulkes estimate = -143.62326230 Ry</div><div> estimated scf accuracy < 8.8E-10 Ry</div><div><br></div><div> The total energy is the sum of the following terms:</div><div><br></div><div> one-electron contribution = -566.89647099 Ry</div><div> hartree contribution = 286.52522450 Ry</div><div> xc contribution = -35.32623888 Ry</div><div> ewald contribution = 172.08018457 Ry</div><div> Dispersion Correction = -0.00596150 Ry</div><div><br></div><div> total magnetization = 1.00 Bohr mag/cell</div><div> absolute magnetization = 1.20 Bohr mag/cell</div><div><br></div><div> convergence has been achieved in 9 iterations</div><div><br></div><div> <b> Forces acting on atoms (Ry/au):</b></div><div><br></div><div> atom 1 type 1 force = 0.01141540 0.00141208 0.00194435</div><div> atom 2 type 1 force = -0.00116510 0.00074482 -0.00001716</div><div> atom 3 type 2 force = -0.00032967 -0.00037298 -0.00007613</div><div> atom 4 type 2 force = -0.00457845 -0.00237009 -0.00057448</div><div> atom 5 type 2 force = -0.00050653 0.00019056 -0.00019748</div><div> atom 6 type 3 force = -0.00262788 0.00028709 -0.00053113</div><div> atom 7 type 3 force = -0.00025575 -0.00018792 -0.00004504</div><div> atom 8 type 3 force = -0.00195202 0.00029645 -0.00050293</div></div><div style="color:rgb(0,0,0);font-size:12.8px">______________________________<wbr>______________</div></div>
<br>______________________________<wbr>_________________<br>
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