Look at the curve energy vs. volume and decide yourself wether its worth the while to increase the number of iterations (assuming that's the reason for the 'jump to the next point').
It also is a good idea to look for reasons why the convergence is slow (problem in the struct file? Bad position for some atom? Lattice constants very far from equilibrium? ... there are a lot of less trivial possibilities)
Concerning your other question wether or not optimization with respect to energy or with respect to forces is the same I recommend reading the section on structure optimization in the user guide, and perhaps the 'Optimization Notes' of L. D. Marks that you will find on the Wien2k website. I am completely unable to improve on those.
Best luck Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 12.11.2016 12:31, schrieb Abderrahmane Reggad:
Dear Wien Users Sometimes , It happens that during volume optimization , the calculation doesn't converge to the chosen energy criteria and jumps to the next point . In this case, should we delete this point and choose another point or we could accept this calculation. For example , with energy criteria value of 0.0001 and with some points (we take 3 points as example)/ - 6 percent point: ETEST: .00083 - 0 percent point: ETEST: .00034 - 6 percent point ETEST: .00013 Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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