[Wien] mini Position
I calculated the mini position of pro2 Phase Orthorhombic .at the end of the calculation I have found in the fichie the mini error: Stop in MiNI, FORCES Small So what are normal ? What is it es that this is a problem yes or no Langue source?: espagnol Saisissez du texte, l'adresse d'un site Web ou importez un document ? traduire.AnnulerExemple d'utilisation de ?:traduction automatique de Google -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121105/a5ace3fe/attachment.htm
[Wien] mini Position
I have found in the fichie the mini error: Stop in MiNI, FORCES Small It is the purpose of mini to make the forces small, so you get what you want. This message means the optimization has successfully finished. Stefaan
[Wien] mini. position
It is not really clear what exactly you did, but definitely you did lot of handwork without knowing the details. RKmax =5.5 is probably a bit small for 3d elements. Compare the two lines: One says partial forces, the other one total forces. Partial forces are incomplete and only used during scf to monitor scf-convergence. With the switch -fc xx, it will switch in the last scf to total forces. (You did read the UG ?) :FOR002: 2.ATOM115.334 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. With which command did you produce case.scf_mini, such that it contains only one result and stopped with large forces ??? -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] mini. position
Thank you for your kindly reply. I'm very sorry for my misunderstanding the meaning of partial forces and total forces. Actually, I did the calculation with the command min -j 'runsp_lapw -p -I -i 100 -fc 1.0 -orb ' by setting RKmax = 5.5 and it contained five results and finished successfully. Then I did a regular calculation by setting RKmax = 7 (default) and the result shows a large partial forces on the same atom in case.scf. Since I misunderstood the meaning of partial forces and total forces, I think, maybe there came some problems. Now I have another question. In your reply, you said With the switch -fc xx, it will switch in the last scf to total forces.. How can I get the total forces in my regular calculation? Need I do another scf calculation by adding -fc xx? PS: The command I used for the regular calculation is runsp_lapw -it0 -p -i 100 -ec 0.01 -NI -orb. Thank you in advance. On Mon, Jun 28, 2010 at 1:22 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: It is not really clear what exactly you did, but definitely you did lot of handwork without knowing the details. RKmax =5.5 is probably a bit small for 3d elements. Compare the two lines: One says partial forces, the other one total forces. Partial forces are incomplete and only used during scf to monitor scf-convergence. With the switch -fc xx, it will switch in the last scf to total forces. (You did read the UG ?) :FOR002: 2.ATOM115.334 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. With which command did you produce case.scf_mini, such that it contains only one result and stopped with large forces ??? -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- 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/20100628/f8ebc9eb/attachment.htm
[Wien] mini. position
Now I have another question. In your reply, you said With the switch -fc xx, it will switch in the last scf to total forces.. How can I get the total forces in my regular calculation? Need I do another scf calculation by adding -fc xx? Just continue with: runsp_lapw -it0 -p -i 100 -fc 1 -NI -orb. -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] mini. position
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.ATOM125.826105.571 68.460 -0.112 partial forces :FOR002: 2.ATOM132.626111.224 72.242 -0.082 partial forces :FOR002: 2.ATOM136.570114.077 75.085 0.012 partial forces :FOR002: 2.ATOM133.440111.171 73.806 -0.016 partial forces :FOR002: 2.ATOM128.884107.276 71.434 -0.027 partial forces :FOR002: 2.ATOM126.989105.807 70.221 -0.026 partial forces :FOR002: 2.ATOM124.793104.020 68.941 -0.019 partial forces :FOR002: 2.ATOM120.540100.665 66.306 -0.014 partial forces :FOR002: 2.ATOM117.034 97.726 64.394 -0.027 partial forces :FOR002: 2.ATOM115.334 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
