Dear Prof. Marks and Peter, Sorry for the delay in reply.
I followed your suggestions and did a simple scf. 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. I am mentioning :. FOR013 for atom number 13 along with fcheck [bhamu@bhamu-pmc]$grep :FGL013 *.scf :FOR013: 13.ATOM 169.039 -30.643 -61.735 -154.351 partial forces :FOR013: 13.ATOM 159.798 -28.662 -58.657 -145.853 partial forces :FOR013: 13.ATOM 138.173 -23.942 -51.530 -125.949 partial forces :FOR013: 13.ATOM 44.735 -6.229 -18.200 -40.388 partial forces :FOR013: 13.ATOM 84.208 15.271 30.149 77.128 partial forces :FOR013: 13.ATOM 99.047 16.328 36.983 90.421 partial forces :FOR013: 13.ATOM 85.965 13.872 32.473 78.378 partial forces :FOR013: 13.ATOM 54.272 8.865 20.913 49.290 partial forces :FOR013: 13.ATOM 34.760 5.776 13.677 31.429 partial forces :FOR013: 13.ATOM 23.617 4.046 9.520 21.231 partial forces :FOR013: 13.ATOM 16.518 2.821 6.948 14.718 partial forces :FOR013: 13.ATOM 24.506 3.900 9.821 22.110 partial forces :FOR013: 13.ATOM 13.442215 2.158986 5.152247 *12.226458 total forces* [bhamu@bhamu-pmc]$grep :FCHECK *.scf :FCHECK: Sum of forces 13.692019325 -3.440247228 -23.934499318 [bhamu@bhamu-pmc]$ So, I have some further queries: (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. (2) As I am using TEMPS so I am not able to grep :GAP. How to grep :GAP? (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? (4) May I just set the proper convergence parameters in scf dir already having conversed structure with crude convergence parameters (ec 0.1 -cc 0.1 -fc 10 -it) and start scf? Kind regards Bhamu On Fri, Apr 6, 2018 at 6:58 PM, Laurence Marks <l-ma...@northwestern.edu> wrote: > My opinion. > > Use *TEMPS* not *TEMP*. 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.) > > :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.) > > On Fri, Apr 6, 2018 at 8:18 AM, Dr. K. C. Bhamu <kcbham...@gmail.com> > wrote: > >> >> Thanks Prof. Peter, >> >> There are some more queries. >> >> 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 >>>> <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=A6iJTbTHf0lhqMCsGHNPkGtwiBn4dmvW1RF2Z7w2NBM&s=Ssu8eHykcWqBhB9T2t6jD4Tn1GEt06GCIoKnF0YbnyE&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=A6iJTbTHf0lhqMCsGHNPkGtwiBn4dmvW1RF2Z7w2NBM&s=LDn968a-Anlib6twYHmRJZ9-uNbOMukqSPdtAV8Ixb4&e=> >>>> >>>> >>> -- >>> >>> P.Blaha >>> ------------------------------------------------------------ >>> -------------- >>> Peter BLAHA, Inst.f. 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