Thank you for your kindly reply. I'm very sorry for my misunderstanding the meaning of partial forces and total forces. <br><br>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.<br>
<br>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?<br><br>PS: The command I used for the regular calculation is "runsp_lapw -it0 -p -i 100 -ec 0.000001 -NI -orb".<br>
<br>Thank you in advance.<br><br><div class="gmail_quote">On Mon, Jun 28, 2010 at 1:22 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">It is not really clear what exactly you did, but definitely you did lot of<br>
"handwork" without knowing the details.<br>
<br>
RKmax =5.5 is probably a bit small for 3d elements. <br>
<br>
Compare the two lines: One says "partial forces", the other one "total forces".<br>
Partial forces are incomplete and only used during scf to monitor scf-convergence.<br>
With the switch -fc xx, it will switch in the last scf to "total forces".<br>
(You did read the UG ?)<div class="im"><br>
<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
: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>
</blockquote>
<br></div>
With which command did you produce case.scf_mini, such that it contains only<br>
one result and stopped with large forces ???<br>
<br>
-- <br>
-----------------------------------------<br>
Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
Tel: +43-1-5880115671<br>
Fax: +43-1-5880115698<br>
email: <a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
-----------------------------------------<br>
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</blockquote></div><br><br clear="all"><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>