[Wien] not reproducing MM in Cr

[Dr. K. C. Bhamu]

Thank you Prof Fecher and Dobysheva for quick reply

Yes, have 2 different MMI with opposite sign and the total moment is
vanishing:
ENE: -4203.54292098
MMTOT: 0.00000
MMI001: 1.22740
MMI002: -1.22701

But these are not in accordance with the exercise 5 mentioned at
I was trying to reproduce the results as mentioned in exercise 5
http://www.wien2k.at/events/ws2008/talks/Exercises_08.pdf

I got almost same ENE and MMI but not in agreement with reporthed in avove
link (exc. - 5).
Where I am doing mistack??

I am using lates version of Wien2k and latest version of MKL+ifort on
Lanovo laptop.

***************************************************************************************
It was mentioned in UG at page no 46 in 4.5.4
that if we flip our spin in case.inst then we can run a simple runsp_lapw
calculation for AFM calculation and following it I flipped spin in
*.inst and proceeded with simple runsp_lapw -cc 0.001 -NI command.
and got the results mentioned above.

Now I tried in addition to previous procedure (fliped spins in Cr.inst,
SP-yes, AFM-yes and inclmcopy
file was generated. Then I runafm_lapw -cc 0.001 -NI

ENE: -4203.54292480
MMTOT: 0.00000
MMI001: 1.22580
MMI002: -1.22580

****************
Now we that the difference in energy is in last three digit and in MMI at
third digit after point for both procedures.
But according to "UG page no 46 in 4.5.4" both should be same. This minor
difference indicates any problem??

Sincerely
Bhamu







*------------------------------------------------Dr. K. C. Bhamu(UGC-Dr. D.
S. Kothari Postdoc Fellow)Department of PhysicsGoa University, Goa-403
206IndiaMob. No.  +91-9782911977*

On Fri, Oct 9, 2015 at 3:26 PM, Fecher, Gerhard <fecher at uni-mainz.de> wrote:

> 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
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