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

[Fecher, Gerhard]

All what one sees from the total magnetic moment and the MMI's is numerical noise
This means all moments are ZERO and you do not have any magnetic order.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "venkatesh chandragiri [venkyphysicsiitm at gmail.com]
Gesendet: Freitag, 16. August 2013 19:22
An: wien at zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] need clarification on changes in spin magnetic moment in cell after SCF run (reply to Gerhard sir)

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
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