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 <[email protected]> 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 > ____________________________________________ > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Lorenzo Paulatto - Paris
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