[Wien] force output problem
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 0.00 0.00 0.00 0.00 total forces :FOR002: 2.ATOM 0.00 0.00 0.00 0.00 total forces :FOR003: 3.ATOM 6.48 0.00 0.00 -6.48 total forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.0 0.0 0.0 total forces :FGL002: 2.ATOM 0.0 0.0 0.0 total forces :FGL003: 3.ATOM-6.48000 0.0 0.0 total forces :FSUM : Sum of forces Fx,Fy,Fz0.00.0 0.0 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
Re: [Wien] force output problem
It would be helpful to give a hint of the structure you attempt to calculate (better enclose the structure file). Oleg On Jan 16, 2014 8:49 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 0.00 0.00 0.00 0.00 total forces :FOR002: 2.ATOM 0.00 0.00 0.00 0.00 total forces :FOR003: 3.ATOM 6.48 0.00 0.00 -6.48 total forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.0 0.0 0.0 total forces :FGL002: 2.ATOM 0.0 0.0 0.0 total forces :FGL003: 3.ATOM-6.48000 0.0 0.0 total forces :FSUM : Sum of forces Fx,Fy,Fz0.00.0 0.0 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
Re: [Wien] force output problem
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 0.00 0.00 0.00 0.00 total forces :FOR002: 2.ATOM 0.00 0.00 0.00 0.00 total forces :FOR003: 3.ATOM 6.48 0.00 0.00 -6.48 total forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.0 0.0 0.0 total forces :FGL002: 2.ATOM 0.0 0.0 0.0 total forces :FGL003: 3.ATOM-6.48000 0.0 0.0 total forces :FSUM : Sum of forces Fx,Fy,Fz0.00.0 0.0 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
Re: [Wien] force output problem
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 0.00 0.00 0.00 0.00 total forces :FOR002: 2.ATOM 0.00 0.00 0.00 0.00 total forces :FOR003: 3.ATOM 6.48 0.00 0.00 -6.48 total forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.0 0.0 0.0 total forces :FGL002: 2.ATOM 0.0 0.0 0.0 total forces :FGL003: 3.ATOM-6.48000 0.0 0.0 total forces :FSUM : Sum of forces Fx,Fy,Fz0.00.0 0.0 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
