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

[venkatesh chandragiri]

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