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 0.000001 -NI -orb". Thank you in advance. On Mon, Jun 28, 2010 at 1:22 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote: > 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.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. >> > > 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>