Thanks Prof. Peter, There are some more queries.

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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. Yes, I am using 16 core here. 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). What should I do if :FCHECK are negative? can it be or I should worry? I see :FCHECK is oscillating (see below). 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. *Can I use TEMP 0.002 instead of TETRA?* If I am not wrong, them in case of MSR1a the :FOR will work after final scf! :FCHECK: Sum of forces -69.940627520 74.707201466 256.655266254 :FCHECK: Sum of forces -64.560329574 73.360823345 231.480485436 :FCHECK: Sum of forces -48.034175166 65.104093472 166.986223927 :FCHECK: Sum of forces -35.064695164 59.878383059 106.378782186 :FCHECK: Sum of forces 1.658948381 44.163592598 -28.823131541 :FCHECK: Sum of forces -1.715900623 54.670180112 -38.208248369 :FCHECK: Sum of forces -44.599628242 84.665399276 80.309287437 :FCHECK: Sum of forces -104.389046420 114.231138278 298.688183293 :FCHECK: Sum of forces -146.872184802 138.002715039 506.089724144 :FCHECK: Sum of forces -139.929513824 116.740866115 514.542253158 :FCHECK: Sum of forces -44.458957001 53.512685999 90.795768329 :FCHECK: Sum of forces -21.346540908 53.389897235 -190.728160314 :FCHECK: Sum of forces -62.241454337 85.443479855 -99.767209873 :FCHECK: Sum of forces -33.315408954 60.975140246 18.014683106 :FCHECK: Sum of forces 22.819602947 -13.223462643 257.628716681 :FCHECK: Sum of forces -30.714958092 40.048468655 258.360331510 regards Bhamu On Fri, Apr 6, 2018 at 5:01 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > To be efficient you should: > > Start with an RKmax 0f 2.5 or 3.75 instead of 3 (check later) > > Reduce k-points to 2x2x1 (check later). > > run -it -p -fc 10 # crude convergence before structure optimization ! > # -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 ??? > > 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). > > save, and only then start a run -p -it -min > > > On 04/06/2018 12:49 PM, Dr. K. C. Bhamu wrote: > >> Thank you Prof. Lyudmila for the inlined reply. >> >> 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). >> >> I am not sure whether my scf is going well or not because I do not see >> any such message. >> My main concern is about too much time (~40 minutes on 16 core) for one >> scf cycle and this warning. >> >> >> Could you please have a look at my further queries: >> >> >> 06.04.2018 10:09, Dr. K. C. Bhamu wrote: >> >> :WARN >> :WARNING Sum of forces not small, possible numerical issues >> >> I'd look attentively around this place in the scf. >> >> >> >> 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. >> >> >> >> below is constructive output from six scf cycles: >> >> All looks good, though I do not know what is :ADIST. Something >> connected with MSR1a option. >> >> :ADIST Largest Distance 1.71E+02 mau for atom 18 >> :ADIST Largest Distance 1.67E+02 mau for atom 32 >> :ADIST Largest Distance 1.20E+02 mau for atom 32 >> :ADIST Largest Distance 5.87E+01 mau for atom 32 >> >> >> :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. >> >> >> Too large forces appear and movement of the atoms becomes too large. >> >> TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: >> :FGL018: 18.ATOM -228.797027515 -110.869626478 >> >> >> I think that mixer is very clever program, so this possibility is >> taken into account, and it wiil correctly treat this data. >> >> >> 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 >> >> >> results from FCHECk and FR are below (in 12th scf cycle): >> FCHECK *.scf >> > :FCHECK: Sum of forces -69.940627520 74.707201466 >> 256.655266254 >> > :FCHECK: Sum of forces -64.560329574 73.360823345 >> 231.480485436 >> > :FCHECK: Sum of forces -48.034175166 65.104093472 >> 166.986223927 >> > :FCHECK: Sum of forces -35.064695164 59.878383059 >> 106.378782186 >> > :FCHECK: Sum of forces 1.658948381 44.163592598 >> -28.823131541 >> > :FCHECK: Sum of forces -1.715900623 54.670180112 >> -38.208248369 >> > :FCHECK: Sum of forces -44.599628242 84.665399276 >> 80.309287437 >> > :FCHECK: Sum of forces -104.389046420 114.231138278 >> 298.688183293 >> > :FCHECK: Sum of forces -146.872184802 138.002715039 >> 506.089724144 >> > :FCHECK: Sum of forces -139.929513824 116.740866115 >> 514.542253158 >> > :FCHECK: Sum of forces -44.458957001 53.512685999 >> 90.795768329 >> > :FCHECK: Sum of forces -21.346540908 53.389897235 >> -190.728160314 >> >> >> :FR *.scf >> >> > :FRMSA: (mRyd/au) 684.75( 18) 482.59 RMS (au) 2.11E-03 MAX 3.34E-03 >> :F-cond.(mRyd/au) 2.00 F >> > :FRMSA: (mRyd/au) 666.97( 18) 473.06 RMS (au) 6.32E-03 MAX 1.00E-02 >> :F-cond.(mRyd/au) 2.00 F >> > :FRMSA: (mRyd/au) 620.05( 18) 446.96 RMS (au) 7.70E-03 MAX 1.22E-02 >> :F-cond.(mRyd/au) 2.00 F >> > :FRMSA: (mRyd/au) 564.83( 18) 415.40 RMS (au) 2.26E-02 MAX 3.60E-02 >> :F-cond.(mRyd/au) 2.00 F >> > :FRMSA: (mRyd/au) 410.77( 18) 314.76 RMS (au) 3.10E-02 MAX 5.00E-02 >> :F-cond.(mRyd/au) 2.00 F >> > :FRMSA: (mRyd/au) 228.80( 18) 169.19 RMS (au) 3.10E-02 MAX 5.00E-02 >> :F-cond.(mRyd/au) 2.00 F >> > :FRMSA: (mRyd/au) 65.91( 17) 47.66 RMS (au) 1.16E-02 MAX 2.21E-02 >> :F-cond.(mRyd/au) 2.00 F >> > :FRMSA: (mRyd/au) 57.84( 9) 41.34 RMS (au) 9.47E-03 MAX 1.98E-02 >> :F-cond.(mRyd/au) 2.00 F >> > :FRMSA: (mRyd/au) 76.92( 35) 55.05 RMS (au) 7.92E-03 MAX 2.08E-02 >> :F-cond.(mRyd/au) 2.00 F >> > :FRMSA: (mRyd/au) 68.91( 21) 60.53 RMS (au) 8.58E-03 MAX 1.53E-02 >> :F-cond.(mRyd/au) 2.00 F >> > :FRMSA: (mRyd/au) 59.32( 25) 53.55 RMS (au) 7.45E-03 MAX 1.32E-02 >> :F-cond.(mRyd/au) 2.00 F >> > :FRMSA: (mRyd/au) 64.13( 13) 54.92 RMS (au) 6.46E-03 MAX 1.04E-02 >> :F-cond.(mRyd/au) 2.00 F >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi >> e...@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi > e...@zeus.theochem.tuwien.ac.at/index.html >

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