Dear wien2k users,<br><div><br>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.</div><br clear="all">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?<br clear="all">
<br>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 <br><br>-----------------------------------------------FeZn35_relax.scf----------------------------------------------------<br>
:FOR002: 2.ATOM 55.376 45.633 31.372 0.068 partial forces<br>:FOR002: 2.ATOM 67.590 56.196 37.556 0.052 partial forces<br>:FOR002: 2.ATOM 73.927 61.579 40.906 0.023 partial forces<br>
:FOR002: 2.ATOM 125.826 105.571 68.460 -0.112 partial forces<br>:FOR002: 2.ATOM 132.626 111.224 72.242 -0.082 partial forces<br>:FOR002: 2.ATOM 136.570 114.077 75.085 0.012 partial forces<br>
:FOR002: 2.ATOM 133.440 111.171 73.806 -0.016 partial forces<br>:FOR002: 2.ATOM 128.884 107.276 71.434 -0.027 partial forces<br>:FOR002: 2.ATOM 126.989 105.807 70.221 -0.026 partial forces<br>
:FOR002: 2.ATOM 124.793 104.020 68.941 -0.019 partial forces<br>:FOR002: 2.ATOM 120.540 100.665 66.306 -0.014 partial forces<br>:FOR002: 2.ATOM 117.034 97.726 64.394 -0.027 partial forces<br>
:FOR002: 2.ATOM 115.334 96.375 63.354 -0.024 partial forces<br>------------------------------------------------------------------------------------------------------------------------------<br>
<br><br>---------------------------------------FeZn35_relax.scf_mini ------------------------------------------------------<br> :FOR002: 2.ATOM 10.382 8.314 6.217 -0.053 total forces<br>
-------------------------------------------------------------------------------------------------------------------------------<br><br>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.<br>
<br>Any suggestion will be appriciated. Thank you in advanced!<br><br>Best regards,<br><br>--<br>Bin Shao<br>College of Information Technical Science, Nankai University<br>94 Weijin Rd. Nankai Dist. Tianjin 300071, China<br>
Email: <a href="mailto:binshao1118@gmail.com">binshao1118@gmail.com</a><br>