[Wien] Mixer probelem

[Laurence Marks]

Possibilities:
1. You have initialized wrong
2. Your RMTs are too close (they don't have to be overlapping)
3. You have old broyd files.

Guessing. 99.99999% probability it is something you are not doing right. It
is Xmas, so am not going to try and reproduce it. Sorry.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Sun, Dec 26, 2021, 5:29 PM Igor I Mazin <imazin2 at gmu.edu> wrote:

> 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...
>
>
> --
> Igor Mazin, Prof. of Advanced Studies
> Quantum Science and Engineering Center
> Department of Physics and Astronomy
> George Mason University
> phone 1-703-503-8152 (h)
>
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>
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