<div dir="ltr"><div> Thank you <span class="gmail-gr_ gmail-gr_15 gmail-gr-alert gmail-gr_gramm gmail-gr_inline_cards gmail-gr_run_anim gmail-Punctuation gmail-replaceWithoutSep" id="gmail-15">Prof. Lyudmila</span> for <span class="gmail-gr_ gmail-gr_45 gmail-gr-alert gmail-gr_gramm gmail-gr_inline_cards gmail-gr_run_anim gmail-Grammar gmail-only-ins gmail-doubleReplace gmail-replaceWithoutSep" id="gmail-45">the inlined</span> reply.<br><br></div><div>I shall mention the optimization process: I am using run_lapw ............ -it -min to relax the structure with TETRA (default), rmt 3, kpt 50 (4x4x2), PBE. Organometallic system (Hybrideperovskite). <br><br></div><div>I am not sure whether my scf is going well or not because I do not see any such message. <br>My main concern is about too much time (~40 minutes on 16 core) for one scf cycle and this warning.<br> <br></div><div><br></div>Could you please have a look at my further queries:<br><br><div><div><div><br>06.04.2018 10:09, Dr. K. C. Bhamu wrote:<br>
<div><div><div class="gmail_extra"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
:WARN<br>
:WARNING Sum of forces not small, possible numerical issues<br>
</blockquote>
I'd look attentively around this place in the scf.<br></blockquote><div><br><br></div><div>I
do not find anything in scf with this statment or part of this
statment. Also, as per my excersie, nothing is mentioned in mailing
list for such warnings.<br></div><div><br></div><div> <br>
</div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
below is constructive output from six scf cycles:<br>
</blockquote>
All looks good, though I do not know what is :ADIST. Something connected with MSR1a option.<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
:ADIST Largest Distance 1.71E+02 mau for atom 18<br>
:ADIST Largest Distance 1.67E+02 mau for atom 32<br>
:ADIST Largest Distance 1.20E+02 mau for atom 32<br>
:ADIST Largest Distance 5.87E+01 mau for atom 32<br></blockquote></blockquote><div><br></div><div>:ADIST represents the distance between atoms (Pg number 212 UG). Atom 18 and 32 are H. in the 12th Cycle :FGL is positive for both and is around ~40mRyd/au.<br></div><div> </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
</blockquote>
<br>
Too large forces appear and movement of the atoms becomes too large.<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:<br>
:FGL018: 18.ATOM -228.797027515 -110.869626478 <br>
</blockquote>
<br>
I think that mixer is very clever program, so this possibility is taken into account, and it wiil correctly treat this data.<br></blockquote><div><br></div><div>results from :FGL and hence from :FCHECK is varying. In first cycle the total forces from :FCHECK was very small and in the 8th Cycle total forces are too high. The average totla force on each atom is <br></div><div> <br><br></div><div>results from FCHECk and FR are below (in 12th scf cycle): FCHECK *.scf<br></div><div> </div>> :FCHECK: Sum of forces -69.940627520 74.707201466 256.655266254<br>> :FCHECK: Sum of forces -64.560329574 73.360823345 231.480485436<br>> :FCHECK: Sum of forces -48.034175166 65.104093472 166.986223927<br>> :FCHECK: Sum of forces -35.064695164 59.878383059 106.378782186<br>> :FCHECK: Sum of forces 1.658948381 44.163592598 -28.823131541<br>> :FCHECK: Sum of forces -1.715900623 54.670180112 -38.208248369<br>> :FCHECK: Sum of forces -44.599628242 84.665399276 80.309287437<br>> :FCHECK: Sum of forces -104.389046420 114.231138278 298.688183293<br>> :FCHECK: Sum of forces -146.872184802 138.002715039 506.089724144<br>> :FCHECK: Sum of forces -139.929513824 116.740866115 514.542253158<br>> :FCHECK: Sum of forces -44.458957001 53.512685999 90.795768329<br>> :FCHECK: Sum of forces -21.346540908 53.389897235 -190.728160314<br> <br><br>:FR *.scf <br><br>> :FRMSA: (mRyd/au) 684.75( 18) 482.59 RMS (au) 2.11E-03 MAX 3.34E-03 :F-cond.(mRyd/au) 2.00 F<br>> :FRMSA: (mRyd/au) 666.97( 18) 473.06 RMS (au) 6.32E-03 MAX 1.00E-02 :F-cond.(mRyd/au) 2.00 F<br>> :FRMSA: (mRyd/au) 620.05( 18) 446.96 RMS (au) 7.70E-03 MAX 1.22E-02 :F-cond.(mRyd/au) 2.00 F<br>> :FRMSA: (mRyd/au) 564.83( 18) 415.40 RMS (au) 2.26E-02 MAX 3.60E-02 :F-cond.(mRyd/au) 2.00 F<br>> :FRMSA: (mRyd/au) 410.77( 18) 314.76 RMS (au) 3.10E-02 MAX 5.00E-02 :F-cond.(mRyd/au) 2.00 F<br>> :FRMSA: (mRyd/au) 228.80( 18) 169.19 RMS (au) 3.10E-02 MAX 5.00E-02 :F-cond.(mRyd/au) 2.00 F<br>> :FRMSA: (mRyd/au) 65.91( 17) 47.66 RMS (au) 1.16E-02 MAX 2.21E-02 :F-cond.(mRyd/au) 2.00 F<br>> :FRMSA: (mRyd/au) 57.84( 9) 41.34 RMS (au) 9.47E-03 MAX 1.98E-02 :F-cond.(mRyd/au) 2.00 F<br>> :FRMSA: (mRyd/au) 76.92( 35) 55.05 RMS (au) 7.92E-03 MAX 2.08E-02 :F-cond.(mRyd/au) 2.00 F<br>> :FRMSA: (mRyd/au) 68.91( 21) 60.53 RMS (au) 8.58E-03 MAX 1.53E-02 :F-cond.(mRyd/au) 2.00 F<br>> :FRMSA: (mRyd/au) 59.32( 25) 53.55 RMS (au) 7.45E-03 MAX 1.32E-02 :F-cond.(mRyd/au) 2.00 F<br>> :FRMSA: (mRyd/au) 64.13( 13) 54.92 RMS (au) 6.46E-03 MAX 1.04E-02 :F-cond.(mRyd/au) 2.00 F<br></div></div></div></div></div></div></div></div>