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?

## Advertising

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 > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > >

_______________________________________________ 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/wien@zeus.theochem.tuwien.ac.at/index.html