Dear Gerhard Sir, i am very much thankful for your comments.
I gave the answers for your comments. please respond with some suggestions. How well are youre charges converged ? (see e.g. in the dayfile) In "Force optimization" the charge convergence is most probably better then in youre regular calculation? Did you use -cc = 0.0001 or something like that. Answer : Sir, i did Force optimization and the SCF after Force optimization, in a separate folders. I am sending the charge convergences for the last cycles in each folder. Force optimized case :DIS : CHARGE DISTANCE (0.0003282 for atom 1 spin 1) 0.0001963 SCF case (using Force optimized structure) :DIS : CHARGE DISTANCE (0.0000731 for atom 18 spin 2) 0.0000351 A moment of -0.00168 uB is essentially Zero. Are youre MMI in the same order ? Answer: I am pasting the list of MMI's in my SCF case. :MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.00168 --- atom dependend parameter MMI ----------- :MMI001: MAGNETIC MOMENT IN SPHERE 1 = 0.00006 :MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.00018 :MMI003: MAGNETIC MOMENT IN SPHERE 3 = 0.00016 :MMI004: MAGNETIC MOMENT IN SPHERE 4 = 0.00012 :MMI005: MAGNETIC MOMENT IN SPHERE 5 = -0.00013 :MMI006: MAGNETIC MOMENT IN SPHERE 6 = -0.00006 :MMI007: MAGNETIC MOMENT IN SPHERE 7 = -0.00010 :MMI008: MAGNETIC MOMENT IN SPHERE 8 = -0.00004 :MMI009: MAGNETIC MOMENT IN SPHERE 9 = 0.00008 :MMI010: MAGNETIC MOMENT IN SPHERE 10 = 0.00007 :MMI011: MAGNETIC MOMENT IN SPHERE 11 = 0.00011 :MMI012: MAGNETIC MOMENT IN SPHERE 12 = 0.00012 :MMI013: MAGNETIC MOMENT IN SPHERE 13 = -0.00007 :MMI014: MAGNETIC MOMENT IN SPHERE 14 = -0.00015 :MMI015: MAGNETIC MOMENT IN SPHERE 15 = -0.00011 :MMI016: MAGNETIC MOMENT IN SPHERE 16 = -0.00016 :MMI017: MAGNETIC MOMENT IN SPHERE 17 = 0.00006 :MMI018: MAGNETIC MOMENT IN SPHERE 18 = 0.00018 :MMI019: MAGNETIC MOMENT IN SPHERE 19 = 0.00016 :MMI020: MAGNETIC MOMENT IN SPHERE 20 = 0.00012 :MMI021: MAGNETIC MOMENT IN SPHERE 21 = -0.00013 :MMI022: MAGNETIC MOMENT IN SPHERE 22 = -0.00006 :MMI023: MAGNETIC MOMENT IN SPHERE 23 = -0.00010 :MMI024: MAGNETIC MOMENT IN SPHERE 24 = -0.00004 :MMI025: MAGNETIC MOMENT IN SPHERE 25 = 0.00008 :MMI026: MAGNETIC MOMENT IN SPHERE 26 = 0.00007 :MMI027: MAGNETIC MOMENT IN SPHERE 27 = 0.00011 :MMI028: MAGNETIC MOMENT IN SPHERE 28 = 0.00012 :MMI029: MAGNETIC MOMENT IN SPHERE 29 = -0.00007 :MMI030: MAGNETIC MOMENT IN SPHERE 30 = -0.00015 :MMI031: MAGNETIC MOMENT IN SPHERE 31 = -0.00011 :MMI032: MAGNETIC MOMENT IN SPHERE 32 = -0.00016 :MMI033: MAGNETIC MOMENT IN SPHERE 33 = -0.00001 :MMI034: MAGNETIC MOMENT IN SPHERE 34 = -0.00001 :MMI035: MAGNETIC MOMENT IN SPHERE 35 = -0.00001 :MMI036: MAGNETIC MOMENT IN SPHERE 36 = -0.00001 :MMI037: MAGNETIC MOMENT IN SPHERE 37 = -0.00005 :MMI038: MAGNETIC MOMENT IN SPHERE 38 = -0.00007 :MMI039: MAGNETIC MOMENT IN SPHERE 39 = -0.00005 :MMI040: MAGNETIC MOMENT IN SPHERE 40 = -0.00003 :MMI041: MAGNETIC MOMENT IN SPHERE 41 = -0.00003 :MMI042: MAGNETIC MOMENT IN SPHERE 42 = -0.00005 :MMI043: MAGNETIC MOMENT IN SPHERE 43 = -0.00007 :MMI044: MAGNETIC MOMENT IN SPHERE 44 = -0.00005 :MMI045: MAGNETIC MOMENT IN SPHERE 45 = -0.00001 :MMI046: MAGNETIC MOMENT IN SPHERE 46 = -0.00001 :MMI047: MAGNETIC MOMENT IN SPHERE 47 = -0.00001 :MMI048: MAGNETIC MOMENT IN SPHERE 48 = -0.00001 :MMI049: MAGNETIC MOMENT IN SPHERE 49 = -0.00007 :MMI050: MAGNETIC MOMENT IN SPHERE 50 = -0.00005 :MMI051: MAGNETIC MOMENT IN SPHERE 51 = -0.00003 :MMI052: MAGNETIC MOMENT IN SPHERE 52 = -0.00006 :MMI053: MAGNETIC MOMENT IN SPHERE 53 = -0.00001 :MMI054: MAGNETIC MOMENT IN SPHERE 54 = -0.00001 :MMI055: MAGNETIC MOMENT IN SPHERE 55 = -0.00001 :MMI056: MAGNETIC MOMENT IN SPHERE 56 = -0.00001 :MMI057: MAGNETIC MOMENT IN SPHERE 57 = -0.00001 :MMI058: MAGNETIC MOMENT IN SPHERE 58 = -0.00001 :MMI059: MAGNETIC MOMENT IN SPHERE 59 = -0.00001 :MMI060: MAGNETIC MOMENT IN SPHERE 60 = -0.00001 :MMI061: MAGNETIC MOMENT IN SPHERE 61 = -0.00006 :MMI062: MAGNETIC MOMENT IN SPHERE 62 = -0.00003 :MMI063: MAGNETIC MOMENT IN SPHERE 63 = -0.00006 :MMI064: MAGNETIC MOMENT IN SPHERE 64 = -0.00006 Why do you use spin polarized calculations when you already know that the material does not show any magnetic order ? Answer : Sir, i thought it is conventional way of proving my inter-metallic material which is made by the transition metal elements has non magnetic ground state. Because, if i does not select the spin up/dn, i can get only up states and i can not prove it by displaying its spin based band structure or DOS. I think we can call it as a non-magnetic calculations where spin polarized case is not selected. In this non magnetic case, we always get a zero magnetic moment even for magnetic sample....please write your comments on this statement. thanking you sir, looking forward to your suggestion and comments. regards, venkatesh _______________________________________________ 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
