Thank you Laurence for your suggestion. I will have a try. Best, Hua
2014/1/16 Laurence Marks <l-ma...@northwestern.edu>: > 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 > > > _______________________________________________ > 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 > _______________________________________________ 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