<div dir="ltr">I suggest -ec 0.1 -fc 10 -cc 0.1 similar to what Peter sent.<div><br></div><div>N.B., I believe he had a typo, and meant</div><div><br></div><div>
<span style="color:rgb(0,0,0);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">"Start with an RKmax 0f 2.5 or 2.75 instead of 3 (check later)"</span><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Apr 6, 2018 at 8:01 AM, Dr. K. C. Bhamu <span dir="ltr"><<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div class="gmail_extra">Okay, I will give a try to this approach also.<br>
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-ec 0.001 and -fc 5 is enough for the first scf run the MSR1?<br>
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<div><span style="font-size:12.8px">regards<br>
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<div><span style="font-size:12.8px">Bhamu<br>
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<div class="gmail_quote"><div><div class="h5">On Fri, Apr 6, 2018 at 4:55 PM, Laurence Marks <span dir="ltr">
<<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br>
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<div dir="auto">It is more common to somewhat converge using MSR1 first, e.g. -cc 0.1, before switching to MSR1a. However, I don't see and clear indication that something is wrong in your output. A large value of :FCHECK is not unusual in the early stages.
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<div data-smartmail="gmail_signature" dir="auto">_____<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a></div>
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<div dir="ltr">On Fri, Apr 6, 2018, 5:49 AM Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>> wrote:<br>
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<div> Thank you <span class="m_5303736066805736412m_-4160619304804006557m_3551156682101619609gmail-gr_ m_5303736066805736412m_-4160619304804006557m_3551156682101619609gmail-gr_15 m_5303736066805736412m_-4160619304804006557m_3551156682101619609gmail-gr-alert m_5303736066805736412m_-4160619304804006557m_3551156682101619609gmail-gr_gramm m_5303736066805736412m_-4160619304804006557m_3551156682101619609gmail-gr_inline_cards m_5303736066805736412m_-4160619304804006557m_3551156682101619609gmail-gr_run_anim m_5303736066805736412m_-4160619304804006557m_3551156682101619609gmail-Punctuation m_5303736066805736412m_-4160619304804006557m_3551156682101619609gmail-replaceWithoutSep" id="m_5303736066805736412m_-4160619304804006557m_3551156682101619609gmail-15">
Prof. Lyudmila</span> for <span class="m_5303736066805736412m_-4160619304804006557m_3551156682101619609gmail-gr_ m_5303736066805736412m_-4160619304804006557m_3551156682101619609gmail-gr_45 m_5303736066805736412m_-4160619304804006557m_3551156682101619609gmail-gr-alert m_5303736066805736412m_-4160619304804006557m_3551156682101619609gmail-gr_gramm m_5303736066805736412m_-4160619304804006557m_3551156682101619609gmail-gr_inline_cards m_5303736066805736412m_-4160619304804006557m_3551156682101619609gmail-gr_run_anim m_5303736066805736412m_-4160619304804006557m_3551156682101619609gmail-Grammar m_5303736066805736412m_-4160619304804006557m_3551156682101619609gmail-only-ins m_5303736066805736412m_-4160619304804006557m_3551156682101619609gmail-doubleReplace m_5303736066805736412m_-4160619304804006557m_3551156682101619609gmail-replaceWithoutSep" id="m_5303736066805736412m_-4160619304804006557m_3551156682101619609gmail-45">
the inlined</span> reply.<br>
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<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).
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<div>I am not sure whether my scf is going well or not because I do not see any such message.
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My main concern is about too much time (~40 minutes on 16 core) for one scf cycle and this warning.<br>
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Could you please have a look at my further queries:<br>
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06.04.2018 10:09, Dr. K. C. Bhamu wrote:<br>
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:WARN<br>
:WARNING Sum of forces not small, possible numerical issues<br>
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I'd look attentively around this place in the scf.<br>
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<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>
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below is constructive output from six scf cycles:<br>
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All looks good, though I do not know what is :ADIST. Something connected with MSR1a option.<br>
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: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>
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<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>
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Too large forces appear and movement of the atoms becomes too large.<br>
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TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:<br>
:FGL018: 18.ATOM -228.797027515 -110.869626478 <br>
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I think that mixer is very clever program, so this possibility is taken into account, and it wiil correctly treat this data.<br>
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<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
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<div>results from FCHECk and FR are below (in 12th scf cycle): FCHECK *.scf<br>
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> :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>
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:FR *.scf <br>
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> :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>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
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