<p dir="ltr">Total Forces have the Pulay corrections included.</p>
<p dir="ltr">Partial Forces do not, are not the correct ones to use and are different.</p>
<p dir="ltr">There is nothing wrong. Note that run_lapw only converges the electron density with MSR1, you need to use MSR1a to minimize the forces.</p>
<p dir="ltr">______________________________<br>
Laurence Marks<br>
Dept Mat Sci & Eng<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>
847 491 3996</p>
<div class="gmail_quote">On Jan 16, 2014 7:49 PM, "Hua Peng" <<a href="mailto:penghua85@gmail.com">penghua85@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Wien2k users,<br>
I have questions about the Wien2K force output.<br>
After I run run_lapw -fc 0.01 -p &, the calculation converged, which<br>
means the force in the system should small than 0.01mRy/a.u..<br>
But in end of the scf file, the last interaction gives,<br>
<br>
TOTAL FORCE IN mRy/a.u. = |F| Fx Fy<br>
Fz with/without FOR in case.in2<br>
:FOR001: 1.ATOM 0.000000 0.000000 0.000000<br>
0.000000 total forces<br>
:FOR002: 2.ATOM 0.000000 0.000000 0.000000<br>
0.000000 total forces<br>
:FOR003: 3.ATOM 6.480000 0.000000 0.000000<br>
-6.480000 total forces<br>
<br>
TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:<br>
:FGL001: 1.ATOM 0.000000000 0.000000000<br>
0.000000000 total forces<br>
:FGL002: 2.ATOM 0.000000000 0.000000000<br>
0.000000000 total forces<br>
:FGL003: 3.ATOM -6.480000000 0.000000000<br>
0.000000000 total forces<br>
:FSUM : Sum of forces Fx,Fy,Fz 0.00000 0.00000<br>
0.00000<br>
<br>
Besides, in the previous two interaction, the force is 1.905.<br>
<br>
TOTAL FORCE IN mRy/a.u. = |F| Fx Fy<br>
Fz with/without FOR in case.in2<br>
:FOR001: 1.ATOM 0.000 0.000 0.000<br>
0.000 partial forces<br>
:FOR002: 2.ATOM 0.000 0.000 0.000<br>
0.000 partial forces<br>
:FOR003: 3.ATOM 1.905 0.000 0.000<br>
1.905 partial forces<br>
<br>
Is the TOTAL force in the last interaction the sum of force in the<br>
cell? The equivalent atom for ATOM3 is 4.<br>
Best,<br>
Hua Peng<br>
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