Total Forces have the Pulay corrections included. Partial Forces do not, are not the correct ones to use and are different.
There is nothing wrong. Note that run_lapw only converges the electron density with MSR1, you need to use MSR1a to minimize the forces. ______________________________ Laurence Marks Dept Mat Sci & Eng Northwestern University www.numis.northwestern.edu 847 491 3996 On Jan 16, 2014 7:49 PM, "Hua Peng" <penghu...@gmail.com> wrote: > Dear Wien2k users, > I have questions about the Wien2K force output. > After I run run_lapw -fc 0.01 -p &, the calculation converged, which > means the force in the system should small than 0.01mRy/a.u.. > But in end of the scf file, the last interaction gives, > > TOTAL FORCE IN mRy/a.u. = |F| Fx Fy > Fz with/without FOR in case.in2 > :FOR001: 1.ATOM 0.000000 0.000000 0.000000 > 0.000000 total forces > :FOR002: 2.ATOM 0.000000 0.000000 0.000000 > 0.000000 total forces > :FOR003: 3.ATOM 6.480000 0.000000 0.000000 > -6.480000 total forces > > TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: > :FGL001: 1.ATOM 0.000000000 0.000000000 > 0.000000000 total forces > :FGL002: 2.ATOM 0.000000000 0.000000000 > 0.000000000 total forces > :FGL003: 3.ATOM -6.480000000 0.000000000 > 0.000000000 total forces > :FSUM : Sum of forces Fx,Fy,Fz 0.00000 0.00000 > 0.00000 > > Besides, in the previous two interaction, the force is 1.905. > > TOTAL FORCE IN mRy/a.u. = |F| Fx Fy > Fz with/without FOR in case.in2 > :FOR001: 1.ATOM 0.000 0.000 0.000 > 0.000 partial forces > :FOR002: 2.ATOM 0.000 0.000 0.000 > 0.000 partial forces > :FOR003: 3.ATOM 1.905 0.000 0.000 > 1.905 partial forces > > Is the TOTAL force in the last interaction the sum of force in the > cell? The equivalent atom for ATOM3 is 4. > Best, > Hua Peng > _______________________________________________ > 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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