<div dir="ltr"><div><div>Dear Prof. Marks and Peter,<br><br></div><div>Sorry for the delay in reply. <br></div><div><br></div>I followed your suggestions and did a simple scf.<br><br></div>Now I see forces are less than 5mRyd/au or negative on most of the atoms except on three "H" atom in CH3NH3PbI3 structure where I am getting ~12 mRyd/au.<br><br> I am mentioning :. FOR013 for atom number 13 along with fcheck<br><div><div><div><div class="gmail_extra"><br>[bhamu@bhamu-pmc]$grep :FGL013 *.scf<br>:FOR013: 13.ATOM 169.039 -30.643 -61.735 -154.351 partial forces<br>:FOR013: 13.ATOM 159.798 -28.662 -58.657 -145.853 partial forces<br>:FOR013: 13.ATOM 138.173 -23.942 -51.530 -125.949 partial forces<br>:FOR013: 13.ATOM 44.735 -6.229 -18.200 -40.388 partial forces<br>:FOR013: 13.ATOM 84.208 15.271 30.149 77.128 partial forces<br>:FOR013: 13.ATOM 99.047 16.328 36.983 90.421 partial forces<br>:FOR013: 13.ATOM 85.965 13.872 32.473 78.378 partial forces<br>:FOR013: 13.ATOM 54.272 8.865 20.913 49.290 partial forces<br>:FOR013: 13.ATOM 34.760 5.776 13.677 31.429 partial forces<br>:FOR013: 13.ATOM 23.617 4.046 9.520 21.231 partial forces<br>:FOR013: 13.ATOM 16.518 2.821 6.948 14.718 partial forces<br>:FOR013: 13.ATOM 24.506 3.900 9.821 22.110 partial forces<br>:FOR013: 13.ATOM 13.442215 2.158986 5.152247 <b>12.226458 total forces</b><br> <br>[bhamu@bhamu-pmc]$grep :FCHECK *.scf<br>:FCHECK: Sum of forces 13.692019325 -3.440247228 -23.934499318<br>[bhamu@bhamu-pmc]$<br><br><br></div><div class="gmail_extra">So, I have some further queries:<br><br>(1) I should not to force minimization (MSR1a/ -min/min_lapw) and only -fc 2 may be okay with proper convergence parameters. Please correct me if I am wrong.<br><br></div><div class="gmail_extra">(2) As I am using TEMPS so I am not able to grep :GAP. How to grep :GAP?<br><br></div><div class="gmail_extra">(3) I tested some scfs for the present case and scf with -fc xx -it switches is faster (in my case speed is double) than simple scf (-ec xx -cc yy). Why? <br><br></div><div class="gmail_extra">(4) May I just set the proper convergence parameters in <span>scf dir already having conversed structure with crude convergence</span> parameters (ec 0.1 -cc 0.1 -fc 10 -it) and start scf?<br><br><br></div><div class="gmail_extra">Kind regards<br><br></div><div class="gmail_extra">Bhamu<br></div><div class="gmail_extra"><br><br><br></div><div class="gmail_extra"><br><br><br><br><div class="gmail_quote">On Fri, Apr 6, 2018 at 6:58 PM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">My opinion.<div><br></div><div>Use <b>TEMPS</b> not <b>TEMP</b>. It won't matter much but I consider it more rigorous. I normally use TEMPS 0.0018 which is room temperature. (I have rarely seen large values help, I think that is a relic of old mixers.)</div><div><br></div><div>:FCHECK can be positive or negative, that does not matter. It should become small as the forces and charge density converges. (Of course using a centro-symmetric structure is better if possible.)</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Apr 6, 2018 at 8:18 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:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<div dir="ltr"><br>
<div class="gmail_extra">Thanks Prof. Peter,<br>
<br>
</div>
<div class="gmail_extra">There are some more queries.<br>
</div>
<div class="gmail_extra"><br>
</div>
<div class="gmail_extra">For the present system, ~3-3.5 is best-reported rmt. Prof. Oleg reported 3.5 in his Sci. Rep. paper while in one of my earlier case I used 3 which was fine to me. So I kept rmt 3 in the present case.<br>
<br>
</div>
<div class="gmail_extra">Yes, I am using 16 core here.<br>
<br>
</div>
<div class="gmail_extra">The strategy told by Prof. Lawrence is similar to yours. So definitely, I will run a crude convergence before structure optimization (after getting the final conclusion from present scf).<br>
<br>
</div>
<div class="gmail_extra">What should I do if :FCHECK are negative? can it be or I should worry? I see :FCHECK is oscillating (see below).<br>
<br>
</div>
<div class="gmail_extra"> In all test case of the present calculation, should increase LVNS from 4 to 6 in case.in1(c)? or in final. I never tested it so do not know how it will affect the calculation.<br>
<br>
</div>
<div class="gmail_extra"><b>Can I use TEMP 0.002 instead of TETRA?<br>
<br>
</b></div>
<div class="gmail_extra">If I am not wrong, them in case of MSR1a the :FOR will work after final scf!<b><br>
</b></div>
<div class="gmail_extra"><span><br>
<br>
: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></span>
:FCHECK: Sum of forces -62.241454337 85.443479855 -99.767209873<br>
:FCHECK: Sum of forces -33.315408954 60.975140246 18.014683106<br>
:FCHECK: Sum of forces 22.819602947 -13.223462643 257.628716681<br>
:FCHECK: Sum of forces -30.714958092 40.048468655 258.360331510<br>
<br>
<br>
<br>
</div>
<div class="gmail_extra">regards<br>
<br>
</div>
<div class="gmail_extra">Bhamu<br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote"><span>On Fri, Apr 6, 2018 at 5:01 PM, Peter Blaha <span dir="ltr">
<<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
</span><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><span>
To be efficient you should:<br>
<br>
Start with an RKmax 0f 2.5 or 3.75 instead of 3 (check later)<br>
<br>
Reduce k-points to 2x2x1 (check later).<br>
<br>
run -it -p -fc 10 # crude convergence before structure optimization !<br>
# -p because you want to use the 16 cores. You have to define a suitable .machines file ! Are you sure you are using more than 1 core right now ???<br>
<br>
Once this is converged, check forces (are they so big that you need to relax ? and :FCHECK. If :FCHECK is still large at the end, probalby your spheres are not ok. And in addition you should increase LVNS from 4 to 6 in case.in1(c).<br>
<br>
save, and only then start a run -p -it -min<br>
<br>
<br></span><div><div class="gmail-m_4121991259618953924h5">
On 04/06/2018 12:49 PM, Dr. K. C. Bhamu wrote:<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
Thank you Prof. Lyudmila for the inlined reply.<br>
<br>
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>
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>
<br>
Could you please have a look at my further queries:<br>
<br>
<br>
06.04.2018 10:09, Dr. K. C. Bhamu wrote:<br>
<br>
:WARN<br>
:WARNING Sum of forces not small, possible numerical issues<br>
<br>
I'd look attentively around this place in the scf.<br>
<br>
<br>
<br>
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>
<br>
<br>
<br>
below is constructive output from six scf cycles:<br>
<br>
All looks good, though I do not know what is :ADIST. Something<br>
connected with MSR1a option.<br>
<br>
: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>
<br>
<br>
: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>
<br>
<br>
Too large forces appear and movement of the atoms becomes too large.<br>
<br>
TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:<br>
:FGL018: 18.ATOM -228.797027515 -110.869626478<br>
<br>
<br>
I think that mixer is very clever program, so this possibility is<br>
taken into account, and it wiil correctly treat this data.<br>
<br>
<br>
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>
<br>
<br>
results from FCHECk and FR are below (in 12th scf cycle): FCHECK *.scf<br>
> :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>
<br>
<br>
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