[Wien] Mixer probelem

[Gavin Abo]

Can you provide more information to try to reproduce the error?

I'm using the patches at [1] with WIEN2k gfortran compiled [2] but I 
must have something different in my calculation setup because it 
completes successfully in cycle 7 on my system:

username at computername:~/wiendata/test$ cat $WIENROOT/WIEN2k_VERSION
WIEN2k_21.1 (Release 14/4/2021)
username at computername:~/wiendata/test$ ls -l
total 4
-rw-r--r-- 1 username username 1687 Dec 26 10:54 test.struct
username at computername:~/wiendata/test$ init -b
...
username at computername:~/wiendata/test$ run
STOP  LAPW0 END
STOP  LAPW1 END
STOP  LAPW2 END
STOP  CORE  END
STOP  MIXER END
ec cc and fc_conv 0 1 1
...
in cycle 7    ETEST: .0002432500000000   CTEST: .0113623
STOP  LAPW0 END
STOP  LAPW1 END
STOP  LAPW2 END
STOP  CORE  END
STOP  MIXER END
ec cc and fc_conv 1 1 1

 >   stop

[1] https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1
[2] 
https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k21.1_Install_with_gfortran.pdf

Best Regards,

Gavin
WIEN2k user

On 12/26/2021 10:29 AM, Igor I Mazin 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...
-------------- next part --------------
Test                                                                           
B   LATTICE,NONEQUIV.ATOMS:  1 229_Im-3m                                       
MODE OF CALC=RELA unit=bohr                                                    
  5.635160  5.635160  5.500000 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
Fe         NPT=  781  R0=0.00005000 RMT=    2.3300   Z: 26.000                 
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  16      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       1
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
       2
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       3
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
       4
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
       5
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
       6
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
       7
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
       8
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
       9
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
      10
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
      11
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      12
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
      13
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
      14
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
      15
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
      16