[Wien] not reproducing MM in Cr

[Dr. K. C. Bhamu]

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 PhysicsGoa University, Goa-403
206IndiaMob. No.  +91-9782911977*
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