Re: [SIESTA-L] ForceTol for each atom

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

Re: [SIESTA-L] ForceTol for each atom

kind of helpful, thank you On Fri, Feb 13, 2009 at 10:32 AM, Ulrich Biedermann biederm...@mpie.dewrote: 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

[SIESTA-L] ForceTol for each atom

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,