When you set LongOutput .TRUE.
the forces will appear in the standard output file for each cycle. Also see the WriteForces input flag in the manual (Otput files/Standard output) Regards, Ulrich. > For geometry relaxation we will define the MD.MaxForceTol to certain value > such as 0.04eV/ang . > > Anyone know how can I find the force error on each atom for certain step? > thank you, -- Dr. Ulrich Biedermann Max-Planck-Institut für Eisenforschung GmbH Max-Planck-Str. 1 40237 Düsseldorf Tel: +49-211-6792 536 E-Mail: biederm...@mpie.de --- Max-Planck-Institut für Eisenforschung GmbH Max-Planck-Straße 1 D-40237 Düsseldorf Handelsregister B 2533 Amtsgericht Düsseldorf Geschäftsführung Prof. Dr. Jörg Neugebauer Prof. Dr. Dierk Raabe Prof. Dr. Martin Stratmann Dipl.-Kfm. Herbert Wilk Ust.-Id.-Nr.: DE 11 93 58 514 Steuernummer: 105 5891 1000 -------------------------------------------------
