[Wien] Convergence of magnetic moment

[Peter Blaha]

-0.00013 is "zero" !

Much more important: is k-mesh and RKMAX fully converged !
It is converged only if NOTHING changes when you increase them.

A permanent small neg or positive MM could hint to "problems" of the BZ 
integration: better k-mesh, unshifted mesh, change from TETRA to TEMP 
with small e-temp


On 05/23/2018 03:40 PM, Rui Costa wrote:
> Dear wien2k users,
> 
> Can I converge simulations to the last decimal place in the magnetic 
> moments? Or do the numerical errors stop me from achieving such accuracy?
> 
> For example, I have made a calculation with -cc 0.000 001 but i get:
> 
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   -0.00013
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   -0.00014
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   -0.00015
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   -0.00017
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   -0.00018
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   -0.00019
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   -0.00021
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   -0.00024
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   -0.00026
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   -0.00028
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   -0.00030
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   -0.00032
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   -0.00034
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   -0.00035
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   -0.00039
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   -0.00059
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   -0.00094
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   -0.00108
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   -0.00106
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   -0.00040
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   -0.00010
> :MMTOT:  SPIN MAGNETIC MOMENT IN CELL     =   -0.00014
> 
>  From the evolution I would say that it is converged to the second last 
> but I really be sure that the magnetization is converged to the last 
> decimal place. So my next step would be to run the simulation with -cc 
> 0.000 000 1 until I achieve a smooth convergence.
> 
> Additionally, is it possible to display more decimal places in the .scf 
> file?
> 
> Best regards,
> Rui Costa.
> 
> 
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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