<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:10pt"><div><span>thank you Stefaan.</span></div><div><span>How much should be the amount of force for optimized structure? in my example, the force is 44.28 (mili Rydberg/ bohr) for TiC structure. what is the acceptable amount of force for the relaxed structure? Is it 5 miliRydberg/bohr?</span></div><div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 10pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font size="2" face="Arial"> <div style="margin: 5px 0px; padding: 0px; border: 1px solid rgb(204, 204, 204); height: 0px; line-height: 0; font-size: 0px;" class="hr" contentEditable="false" readonly="true"></div> <b><span style="font-weight: bold;">From:</span></b> Stefaan Cottenier <Stefaan.Cottenier@UGent.be><br>
<b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Tuesday, January 15, 2013 5:20 AM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] question<br> </font> </div> <br>
<br><br>The same vector (force) with length 44.278 (in your example) has <br>different coordinates, depending on the axes system you use to express <br>these coordinates.<br><br>For :FOR, the first number is the length of the vector, the following <br>three numbers are the coordinates. For FCA and FGL, only the coordinates <br>are given.<br><br>Check that sqrt( 31.3^2 + 31.3^ + 0^2) = 44.28.<br><br>Stefaan<br><br><br><br>On 15/01/2013 14:09, Hajar Nejati wrote:<br>> Hi, WIEN2K developers and users<br>> what is the different between FOR (total force), FCA(total force with<br>> respect to global cartesian coordinate) and FGL(total force with respect<br>> to global coordinate system ) in the scf-file?<br>> why the amount of partial FOR, FCA and FGL in case.scf for one<br>> compound are not equal??<br>><br>> the end of case.scf is:<br>><br>> TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2<br>>
:FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces<br>> :FOR002: 2.ATOM44.278 0.000 0.000 -44.278 partial forces<br>><br>> TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES:<br>> :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces<br>> :FCA002: 2.ATOM -31.309 -31.309 0.000 partial forces<br>><br>> TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:<br>> :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces<br>> :FGL002: 2.ATOM -31.309274057 -31.309274057 0.000000000 partial forces<br>><br>><br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>>
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