[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
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! 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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