[Wien] mixer crash

Karel Vyborny vybornyk at fzu.cz
Tue Dec 6 15:41:49 CET 2022 

Dear Wien2k users,
the following problem occurs only for version 21.1 while the SCF cycle 
converges in 16 steps using version 14.2; I'm trying to converge the total 
energy of FeRh in antiferromagnetic phase (so as to compare it to the 
ferromagnetic one later) and I'm using the attached .struct and .inst 
files. The first cycle runs without any trouble, and at the end of the 
second one, mixer complains "error during read, unit 33" which is the 
.broyd2001 file. The file mixer.error says... well, "Error in MIXER". The 
same happens if I take the converged density from version 14 and try to 
continue converging (say with stricter criteria) in the new version.
  I know that between versions 14 and 21 (or today), mixer was 
substantially improved but was not able to figure out what was going 
wrong now. Other systems run just fine on my installation and any advice 
would be appreciated!

Best regards,

KV


--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459

-------------- next part --------------
FeRh                                                                           
F   LATTICE,NONEQUIV.ATOMS:  3 225 Fm-3m                                       
MODE OF CALC=RELA unit=bohr                                                    
 11.272220 11.272220 11.272220 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=0.00005000 RMT= 2.43        Z: 26.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
Fe2        NPT=  781  R0=0.00005000 RMT= 2.43        Z: 26.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   3: X=0.25000000 Y=0.25000000 Z=0.25000000
          MULT= 2          ISPLIT= 2
       3: X=0.25000000 Y=0.25000000 Z=0.75000000
Rh1        NPT=  781  R0=0.00001000 RMT= 2.43        Z: 45.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  48      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       1
-1 0 0 0.00000000
 0-1 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
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       4
 0 0 1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
       5
 0 0 1 0.00000000
-1 0 0 0.00000000
 0-1 0 0.00000000
       6
 0 0-1 0.00000000
-1 0 0 0.00000000
 0 1 0 0.00000000
       7
 0 0-1 0.00000000
 1 0 0 0.00000000
 0-1 0 0.00000000
       8
 0 1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
       9
 0-1 0 0.00000000
 0 0 1 0.00000000
-1 0 0 0.00000000
      10
 0 1 0 0.00000000
 0 0-1 0.00000000
-1 0 0 0.00000000
      11
 0-1 0 0.00000000
 0 0-1 0.00000000
 1 0 0 0.00000000
      12
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
      13
 0-1 0 0.00000000
-1 0 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
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      16
 1 0 0 0.00000000
 0 0 1 0.00000000
 0-1 0 0.00000000
      17
-1 0 0 0.00000000
 0 0 1 0.00000000
 0 1 0 0.00000000
      18
-1 0 0 0.00000000
 0 0-1 0.00000000
 0-1 0 0.00000000
      19
 1 0 0 0.00000000
 0 0-1 0.00000000
 0 1 0 0.00000000
      20
 0 0 1 0.00000000
 0 1 0 0.00000000
-1 0 0 0.00000000
      21
 0 0 1 0.00000000
 0-1 0 0.00000000
 1 0 0 0.00000000
      22
 0 0-1 0.00000000
 0 1 0 0.00000000
 1 0 0 0.00000000
      23
 0 0-1 0.00000000
 0-1 0 0.00000000
-1 0 0 0.00000000
      24
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
      25
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
      26
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
      27
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
      28
 0 0-1 0.00000000
-1 0 0 0.00000000
 0-1 0 0.00000000
      29
 0 0-1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
      30
 0 0 1 0.00000000
 1 0 0 0.00000000
 0-1 0 0.00000000
      31
 0 0 1 0.00000000
-1 0 0 0.00000000
 0 1 0 0.00000000
      32
 0-1 0 0.00000000
 0 0-1 0.00000000
-1 0 0 0.00000000
      33
 0 1 0 0.00000000
 0 0-1 0.00000000
 1 0 0 0.00000000
      34
 0-1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
      35
 0 1 0 0.00000000
 0 0 1 0.00000000
-1 0 0 0.00000000
      36
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
      37
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      38
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
      39
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
      40
-1 0 0 0.00000000
 0 0-1 0.00000000
 0 1 0 0.00000000
      41
 1 0 0 0.00000000
 0 0-1 0.00000000
 0-1 0 0.00000000
      42
 1 0 0 0.00000000
 0 0 1 0.00000000
 0 1 0 0.00000000
      43
-1 0 0 0.00000000
 0 0 1 0.00000000
 0-1 0 0.00000000
      44
 0 0-1 0.00000000
 0-1 0 0.00000000
 1 0 0 0.00000000
      45
 0 0-1 0.00000000
 0 1 0 0.00000000
-1 0 0 0.00000000
      46
 0 0 1 0.00000000
 0-1 0 0.00000000
-1 0 0 0.00000000
      47
 0 0 1 0.00000000
 0 1 0 0.00000000
 1 0 0 0.00000000
      48
-------------- next part --------------
Fe
Ar 3  
3, 2,2.0  N
3, 2,2.0  N
3,-3,2.5  N
3,-3,0.0  N
4,-1,1.0  N
4,-1,0.5  N
Fe
Ar 3  
3, 2,2.0  N
3, 2,2.0  N
3,-3,0.0  N
3,-3,2.5  N
4,-1,0.5  N
4,-1,1.0  N
Rh
Kr 3  
4, 2,2.0  N
4, 2,2.0  N
4,-3,1.5  N
4,-3,1.5  N
5,-1,1.0  N
5,-1,1.0  N
****
****         END of input (instgen_lapw)

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