I suggest -ec 0.1 -fc 10 -cc 0.1 similar to what Peter sent. N.B., I believe he had a typo, and meant
"Start with an RKmax 0f 2.5 or 2.75 instead of 3 (check later)" On Fri, Apr 6, 2018 at 8:01 AM, Dr. K. C. Bhamu <kcbham...@gmail.com> wrote: > > Okay, I will give a try to this approach also. > > -ec 0.001 and -fc 5 is enough for the first scf run the MSR1? > > regards > Bhamu > > > On Fri, Apr 6, 2018 at 4:55 PM, Laurence Marks <l-ma...@northwestern.edu> > wrote: > >> 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. >> >> _____ >> Professor Laurence Marks >> "Research is to see what everybody else has seen, and to think what >> nobody else has thought", Albert Szent-Gyorgi >> www.numis.northwestern.edu >> >> On Fri, Apr 6, 2018, 5:49 AM Dr. K. C. Bhamu <kcbham...@gmail.com> 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 >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=kJvCfaLXhihVxRfQc0uM0vLFTmjp4i1kMtiFgzCTjVs&s=AXxdzkuLcdxw9X42RHeoCMo7wCwJXDx6M72uNgWNFF4&e=> >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi >> e...@zeus.theochem.tuwien.ac.at/index.html >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=kJvCfaLXhihVxRfQc0uM0vLFTmjp4i1kMtiFgzCTjVs&s=Qh7JLaaRDXySgD1RrIkPZRknV0GUE09yhjfKoRPzvTQ&e=> >> >> > -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A
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