[Wien] Fwd: need clarification on changes in spin magnetic moment in cell after SCF run

[Peter Blaha]

Again, have you checked the convergence of these numbers ???

run_lapw  and runsp_lapw  alone is NOT enough ! You have to specify 
tight -ec -cc parameters.   And k-mesh, RKmax ... ?

Structure optimization ?  -fc 1.0 ; check forces and relaxe the atoms 
around Si.

If everything is converged, maybe you found a magnetic impurity (Si) ??
Plot the spin-density and look where it is ...


On 08/26/2013 09:24 AM, venkatesh chandragiri wrote:
> Dear sir ,
>
> I have done the non spin polarized calculations and compared the total
> energy value with the spin polarized case.
>
> Non spin polarized case:
>
> Fe2VA94Si06_NM_SCF.scf::ENE  : ********** TOTAL ENERGY IN Ry =      -119704.65438816
>
> Spin polarized case:
>
> Fe2VA94Si06_SP_SCF.scf::ENE  : ********** TOTAL ENERGY IN Ry =      -119704.65580990
>
>
> So, what one can infer from the almost similar values of energy in both spin polarized
> and Non spin polarized case....?
>
>
> Looking forward to your comments
>
> regards,
>
> venkatesh.
>
>
> ---------- Forwarded message ----------
> From: *venkatesh chandragiri* <venkyphysicsiitm at gmail.com
> <mailto:venkyphysicsiitm at gmail.com>>
> Date: Thu, Aug 15, 2013 at 10:57 PM
> Subject: need clarification on changes in spin magnetic moment in cell
> after SCF run
> To: wien at zeus.theochem.tuwien.ac.at <mailto:wien at zeus.theochem.tuwien.ac.at>
>
>
> Dear Sir,
>
> I did the calculations on 225 space group compounds as regular
> methodology in Wien2k such as running volume optimization and Force
> minimization before going to the final SCF. I have few doubts on the
> results that i have obtain as written below
>
> 1. I found that total magnetic moment of my structure is  0 uB (Bohr
> magnetron) which is predicted for my case. But, whenever working with
> run scf by taking Force optimized case.struct file, i got increased
> total magnetic moment  to -0.00168 uB. So, why this increase in magnetic
> moment happens, Is there ant correction to be done..?
>
> 2. As i already done scf calculations while doing Force minimization,
> can i use this case.scf file for my further property estimations
> like..DOS, magnetic moment, band structure and optical
> properties...etc.....? (Because this struct file have total magnetic
> moment same as predicted).
>
> 3. I have got negative total magnetic moments for some structures, Is
> that means these structures have anti ferromagnetic ground state..?
>
> looking forward to your responses.
>
> thanks in advance
>
> regards,
> Ch. Venkatesh,
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: 
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