[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
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
[Wien] lapw1 error
Dear users, I have performed a simple scf calculation for SrTiO3 using Wien2k_08. If I run scf with k point set to 100, it runs smoothly. But when I increase the number of k point to 1000 or 1, it stops and shows error: LAPW0 END SELECT - Error stop error In *lapw1.error* file ?'SELECT' - no energy limits found for L= 0 'SELECT' - E-bottom -200.0 E-top -200.0? When I run the job parallel, it shows error LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weighs written LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END (standard_in) 1: illegal character: N (standard_in) 1: illegal character: N (standard_in) 1: illegal character: N (standard_in) 1: illegal character: N (standard_in) 1: illegal character: N (standard_in) 1: illegal character: N ctest: Subscript out of range. Does anyone have a comment? How should I fix this problem? I'll appreciate your answer. Regards Hua Peng - Hua Peng Department of Physics ShanDong University -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101127/c8d9bbb2/attachment.htm
