[Wien] Mixer probelem

[Peter Blaha]

This is not reproducible.
structure and RMTs are ok.
Maybe you mixed spin-pol and non-spin-pol. calc ?

make a new directory, copy struct file, (or use makestruct)
init -b
run

No problems.

Am 26.12.2021 um 18:29 schrieb Igor I Mazin:
> I cannot get my test run past MIXAR. I have done thousands of WIEN
> calculations in my life, with all sort of complex structures, and cannot
> get this one simple bcc test case.
> 
> here is the head of my struct file:
> 
> --------
> 
> test
> 
> B   LATTICE,NONEQUIV.ATOMS:  1 229 Im-3m
>                RELA
>     5.635160  5.635160  5.635160 90.000000 90.000000 90.000000
> ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
>             MULT= 1          ISPLIT= 2
> Fe1        NPT=  781  R0=.000050000 RMT= 2.33        Z:  26.
> ...
> 
> -----
> 
> note that RMTs are not overlapping.
> 
> I do  ' init -s nn -b'
> No changes; then just 'run'. Here is the output:
>    LAPW0 END
>    LAPW1 END
>    LAPW2 END
>    CORE  END
> Mixer - Error, No feasible Pratt step
>   >   stop error
> 
> If I change mixing to PRATT in case.inm (PRATT   0.0   YES   // 0.20
> //1.00  1.00//9999  8)
> and clean_lapw to remove broyden files, I get
> 
>    LAPW0 END
>    LAPW1 END
>    LAPW2 END
>    CORE  END
>    MIXER END
> if: Expression Syntax.
> 
> I can ran x mixer manually,  x mixer
>    MIXER END
> 0.022u 0.015s 0:00.03 100.0%    0+0k 0+192io 0pf+0w
> 
> but then the charge densities are messed up, because LAPW1 bombs with
> the "SELECT - Error" message.
> 
> This behavior persists even if the mixing parameter is reduced to
> essentially zero.
> 
> If I replace this bcc lattice with fcc of the same density, there is no
> error. If I run the same bcc lattice in the conventional two-atom cell,
> the error disappears.
> 
> 
> This is probably the weirdest behavior I ever saw in WIEN, and I've seen
> a lot...
> 
> 

-- 
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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    WIEN2k: http://www.wien2k.at
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