[Wien] not reproducing MM in Cr

[Fecher, Gerhard]

for AFM you should have 2 different MMI with opposite sign and the total moment has to vanish.
e.g.:
--- MMT -----------
:MMTOT: SPIN MAGNETIC MOMENT IN CELL   =    -0.00001

--- atom dependend parameter MMI -----------
:MMI001: MAGNETIC MOMENT IN SPHERE   1    =    1.39907
 ...
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =   -1.39907


if you have MMI equal to ZERO then you do not have a magnetic solution et all, or what does it mean "a FM calculation" with Zero moment



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
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. Bhamu [kcbhamu85 at gmail.com]
Gesendet: Freitag, 9. Oktober 2015 11:42
An: A Mailing list for WIEN2k users
Betreff: [Wien] not reproducing MM in Cr

Dear Prof Blaha and others

I tried to reproduce MMI001 in case of AFM calculation using Cr atom example  but I could not reproduced it.
What I followed is
initialized with: spin defined in Case.inst as up and down: 5000k points, shift in k mesh, sp calculation-yes, AFM calculation-No. Then runsp_lapw -cc 0.001 -NI

Sample of Cr.inst is listed below and Cr.struct file is attached

Cr
Ar 3
3, 2,2.0  N
3, 2,2.0  N
3,-3,1.0  N
3,-3,0.0  N
4,-1,1.0  N
4,-1,0.0  N
Cr
Ar 3
3, 2,2.0  N
3, 2,2.0  N
3,-3,0.0  N
3,-3,1.0  N
4,-1,0.0  N
4,-1,1.0  N
****
****         END of input (instgen_lapw)

For AFM calculation:
ENE: -4203.54297869
MMI001: 1.22743

For FM calculation I got reasonable results :
I got ENE  -2101.76760659
MMI 0.000

Sincerely
------------------------------------------------
Dr. K. C. Bhamu
(UGC-Dr. D. S. Kothari Postdoc Fellow)
Department of Physics
Goa University, Goa-403 206
India
Mob. No.  +91-9782911977