[Wien] Fwd: need clarification on changes in spin magnetic moment in cell after SCF run (reply to Dobysheva & Tran sir)

[venkatesh chandragiri]

Dear Dobysheva / TranSir,

 your comments and suggested literature are very helpful  .

I gave the answers for your comments. please respond with some suggestions.

If the atomic magnetic moments are large enough it can be a kind of
antiferromagnetic order with a close to zero summary moment over the
unit cell. You did not write the magnitudes of atomic moments. If they
less than 0.1 uB - maybe this is a tail of the convergence procedure,
the scf cycle is not finished.

Answer:

I have pasted the list of MMI's of my present  SCF case in my previous
reply to Gerhard sir. It also says that SCF are completely converged
up to -c 0.0001 level.

But, i have another case where i got large negative spin magnetic
moment with proper SCF convergence.

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

According to you, 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..?

thanking you sir, looking forward to your suggestions and comments.

regards,

venkatesh