Dear wien2k users, I am running wien version 9.2 on a machine of type cluster with operating system Centos 5.4, fortran compiler ifort and math libraries intel mkl.
The purpose of my calculations is to relax the system of diluted metal - FeZn35. I used the function of mini. postion. In order to getting a quick calculation, I set the RMT*KMAX = 5.5 following the suggestion in optimize note for d electron and the kpoints = 1000. The job finished successfully. Then I used the relax structure to do a regular calculation, setting the RMAX = 7.0 and the kpoints 11x11x11. But the result shows the FORCE is still large, not < 2 mRy/a.u. What's the problem? Now I did another relaxtion, by setting the RMAX = 6.0 and kpoints still equals 1000. I find there is something different between the file FeZn35_relax.scf and FeZn35_relax.scf_mini -----------------------------------------------FeZn35_relax.scf---------------------------------------------------- :FOR002: 2.ATOM 55.376 45.633 31.372 0.068 partial forces :FOR002: 2.ATOM 67.590 56.196 37.556 0.052 partial forces :FOR002: 2.ATOM 73.927 61.579 40.906 0.023 partial forces :FOR002: 2.ATOM 125.826 105.571 68.460 -0.112 partial forces :FOR002: 2.ATOM 132.626 111.224 72.242 -0.082 partial forces :FOR002: 2.ATOM 136.570 114.077 75.085 0.012 partial forces :FOR002: 2.ATOM 133.440 111.171 73.806 -0.016 partial forces :FOR002: 2.ATOM 128.884 107.276 71.434 -0.027 partial forces :FOR002: 2.ATOM 126.989 105.807 70.221 -0.026 partial forces :FOR002: 2.ATOM 124.793 104.020 68.941 -0.019 partial forces :FOR002: 2.ATOM 120.540 100.665 66.306 -0.014 partial forces :FOR002: 2.ATOM 117.034 97.726 64.394 -0.027 partial forces :FOR002: 2.ATOM 115.334 96.375 63.354 -0.024 partial forces ------------------------------------------------------------------------------------------------------------------------------ ---------------------------------------FeZn35_relax.scf_mini ------------------------------------------------------ :FOR002: 2.ATOM 10.382 8.314 6.217 -0.053 total forces ------------------------------------------------------------------------------------------------------------------------------- I read the UG and notice that the case.scf_mini can be used to monitor the relaxtion process and the above value in case.scf_mini shows there comes to one relax structure. While the case.scf file shows the process of self-consistent of one structure. However, there should not be such a huge difference between the two files of the force on the same atom. Any suggestion will be appriciated. Thank you in advanced! Best regards, -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100626/2e2e2486/attachment.htm>