[Wien] need clarification on changes in spin magnetic moment in cell after SCF run (reply to Gerhard sir)

[venkatesh chandragiri]

Dear Gerhard sir,

thanks for your clarification. I have another case where i got large
negative total spin magnetic moment with proper SCF convergence. here,
i got same MMTOT values on both cases (Force optimized one and SCF
one)

please check the corresponding data of MMTOT and MMI's.


--- MMT -----------
:MMTOT: SPIN MAGNETIC MOMENT IN CELL   =    -0.90492
--- atom dependend parameter MMI -----------
:MMI001: MAGNETIC MOMENT IN SPHERE   1    =    0.00955
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    0.00741
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    0.00753
:MMI004: MAGNETIC MOMENT IN SPHERE   4    =    0.00473
:MMI005: MAGNETIC MOMENT IN SPHERE   5    =    0.00959
:MMI006: MAGNETIC MOMENT IN SPHERE   6    =    0.00749
:MMI007: MAGNETIC MOMENT IN SPHERE   7    =    0.00756
:MMI008: MAGNETIC MOMENT IN SPHERE   8    =    0.00472
:MMI009: MAGNETIC MOMENT IN SPHERE   9    =    0.00956
:MMI010: MAGNETIC MOMENT IN SPHERE  10    =    0.00764
:MMI011: MAGNETIC MOMENT IN SPHERE  11    =    0.00766
:MMI012: MAGNETIC MOMENT IN SPHERE  12    =    0.00493
:MMI013: MAGNETIC MOMENT IN SPHERE  13    =    0.00959
:MMI014: MAGNETIC MOMENT IN SPHERE  14    =    0.00765
:MMI015: MAGNETIC MOMENT IN SPHERE  15    =    0.00769
:MMI016: MAGNETIC MOMENT IN SPHERE  16    =    0.00494
:MMI017: MAGNETIC MOMENT IN SPHERE  17    =    0.00955
:MMI018: MAGNETIC MOMENT IN SPHERE  18    =    0.00741
:MMI019: MAGNETIC MOMENT IN SPHERE  19    =    0.00753
:MMI020: MAGNETIC MOMENT IN SPHERE  20    =    0.00473
:MMI021: MAGNETIC MOMENT IN SPHERE  21    =    0.00959
:MMI022: MAGNETIC MOMENT IN SPHERE  22    =    0.00749
:MMI023: MAGNETIC MOMENT IN SPHERE  23    =    0.00756
:MMI024: MAGNETIC MOMENT IN SPHERE  24    =    0.00472
:MMI025: MAGNETIC MOMENT IN SPHERE  25    =    0.00956
:MMI026: MAGNETIC MOMENT IN SPHERE  26    =    0.00764
:MMI027: MAGNETIC MOMENT IN SPHERE  27    =    0.00766
:MMI028: MAGNETIC MOMENT IN SPHERE  28    =    0.00493
:MMI029: MAGNETIC MOMENT IN SPHERE  29    =    0.00959
:MMI030: MAGNETIC MOMENT IN SPHERE  30    =    0.00765
:MMI031: MAGNETIC MOMENT IN SPHERE  31    =    0.00769
:MMI032: MAGNETIC MOMENT IN SPHERE  32    =    0.00494
:MMI033: MAGNETIC MOMENT IN SPHERE  33    =    0.00019
:MMI034: MAGNETIC MOMENT IN SPHERE  34    =    0.00027
:MMI035: MAGNETIC MOMENT IN SPHERE  35    =    0.00019
:MMI036: MAGNETIC MOMENT IN SPHERE  36    =    0.00027
:MMI037: MAGNETIC MOMENT IN SPHERE  37    =   -0.06525
:MMI038: MAGNETIC MOMENT IN SPHERE  38    =   -0.06523
:MMI039: MAGNETIC MOMENT IN SPHERE  39    =   -0.06527
:MMI040: MAGNETIC MOMENT IN SPHERE  40    =   -0.06527
:MMI041: MAGNETIC MOMENT IN SPHERE  41    =   -0.05740
:MMI042: MAGNETIC MOMENT IN SPHERE  42    =   -0.05772
:MMI043: MAGNETIC MOMENT IN SPHERE  43    =   -0.05790
:MMI044: MAGNETIC MOMENT IN SPHERE  44    =   -0.05880
:MMI045: MAGNETIC MOMENT IN SPHERE  45    =    0.00019
:MMI046: MAGNETIC MOMENT IN SPHERE  46    =    0.00019
:MMI047: MAGNETIC MOMENT IN SPHERE  47    =    0.00027
:MMI048: MAGNETIC MOMENT IN SPHERE  48    =    0.00027
:MMI049: MAGNETIC MOMENT IN SPHERE  49    =   -0.05864
:MMI050: MAGNETIC MOMENT IN SPHERE  50    =   -0.05866
:MMI051: MAGNETIC MOMENT IN SPHERE  51    =   -0.05871
:MMI052: MAGNETIC MOMENT IN SPHERE  52    =   -0.05866
:MMI053: MAGNETIC MOMENT IN SPHERE  53    =    0.00023
:MMI054: MAGNETIC MOMENT IN SPHERE  54    =    0.00023
:MMI055: MAGNETIC MOMENT IN SPHERE  55    =    0.00023
:MMI056: MAGNETIC MOMENT IN SPHERE  56    =    0.00023
:MMI057: MAGNETIC MOMENT IN SPHERE  57    =    0.00011
:MMI058: MAGNETIC MOMENT IN SPHERE  58    =    0.00023
:MMI059: MAGNETIC MOMENT IN SPHERE  59    =    0.00023
:MMI060: MAGNETIC MOMENT IN SPHERE  60    =    0.00036
:MMI061: MAGNETIC MOMENT IN SPHERE  61    =   -0.05859
:MMI062: MAGNETIC MOMENT IN SPHERE  62    =   -0.05860
:MMI063: MAGNETIC MOMENT IN SPHERE  63    =   -0.05876
:MMI064: MAGNETIC MOMENT IN SPHERE  64    =   -0.05875

The nature of the above sample is not anti-ferromagnetic like. But, by
seeing the above data what kind of magnetic nature you guess. Is it
Ferri-magnetic like..? or Is it also said to be a kind of magnetic
noise (But, MMTOT value is higher such that it is not said to be
noise)

thanking you sir for your support. Looking forward to your suggestions
and comments.

regards,

venkatesh