[Wien] errors still exit Re: ROTDEF - Error found in AFM calculations

Lei Liu LLiu at lbl.gov
Tue Apr 24 06:06:48 CEST 2007


Dear   Wien users and Prof. Blaha,

After updated afminput.f files, the errors still exit. 
The key point seems that for some structures, somehow, the .struct files are not correct anymore after runafm_lapw.
That is really confusing.

Could anyone please  try a example .struct_init file  as I attached below in your system to see if you would have the same errors?

Many thanks,
Lei LIU

> I could not really reproduce the problem you mentioned.
> Nevertheless I found a related problem when I do not have a 
> supergroup file
> (the case.inclmcopy_st file is incomplete!).
> 
> There is a small bug in afminput.f, which in some cases could lead 
> to a problem:
> ...
> !      Ensure that lsymm has unitary as first -- for simplicity
>        do j=1,iord1
> 
> In the last line it should be iord and NOT iord1 !
> 
> Regards
> 
> 

 $ more lapw0.error
 'ROTDEF' - no symmetry operation found.
 'ROTDEF' - for jatom, index 922
 'ROTDEF' - atomposition of jatom   0.2500000   0.0000000   0.6250000
 'ROTDEF' - atomposition of index   0.2500000   0.5000000   0.6250000

.struct_init file :
test5-afm                                                   
P   LATTICE,NONEQUIV.ATOMS: 11115_P-4m2                     
MODE OF CALC=RELA unit=bohr
 15.119535 15.119535 22.000000 90.000000 90.000000 90.000000
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Cu1        NPT=  781  R0=0.00005000 RMT=    2.4600   Z: 29.0
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=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Cu2        NPT=  781  R0=0.00005000 RMT=    2.4600   Z: 29.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   3: X=0.00000000 Y=0.50000000 Z=0.00000000
          MULT= 2          ISPLIT= 8
ATOM   3:X= 0.50000000 Y=0.00000000 Z=0.00000000
Ge1        NPT=  781  R0=0.00005000 RMT=    2.1800   Z: 32.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   4: X=0.50000000 Y=0.00000000 Z=0.50000000
          MULT= 2          ISPLIT= 8
ATOM   4:X= 0.00000000 Y=0.50000000 Z=0.50000000
Ge2        NPT=  781  R0=0.00005000 RMT=    2.1800   Z: 32.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   5: X=0.25000000 Y=0.25000000 Z=0.75000000
          MULT= 8          ISPLIT= 8
ATOM   5:X= 0.25000000 Y=0.75000000 Z=0.25000000
ATOM   5:X= 0.75000000 Y=0.25000000 Z=0.75000000
ATOM   5:X= 0.75000000 Y=0.75000000 Z=0.75000000
ATOM   5:X= 0.25000000 Y=0.25000000 Z=0.25000000
ATOM   5:X= 0.75000000 Y=0.25000000 Z=0.25000000
ATOM   5:X= 0.25000000 Y=0.75000000 Z=0.75000000
ATOM   5:X= 0.75000000 Y=0.75000000 Z=0.25000000
Ge3        NPT=  781  R0=0.00005000 RMT=    2.1800   Z: 32.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   6: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Ge4        NPT=  781  R0=0.00005000 RMT=    2.1800   Z: 32.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   7: X=0.50000000 Y=0.50000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Ge5        NPT=  781  R0=0.00005000 RMT=    2.1800   Z: 32.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   8: X=0.00000000 Y=0.25000000 Z=0.12500000
          MULT= 4          ISPLIT= 8
ATOM   8:X= 0.25000000 Y=0.00000000 Z=0.87500000
ATOM   8:X= 0.00000000 Y=0.75000000 Z=0.12500000
ATOM   8:X= 0.75000000 Y=0.00000000 Z=0.87500000
Ge6        NPT=  781  R0=0.00005000 RMT=    2.1800   Z: 32.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   9: X=0.50000000 Y=0.75000000 Z=0.62500000
          MULT= 4          ISPLIT= 8
ATOM   9:X= 0.75000000 Y=0.50000000 Z=0.37500000
ATOM   9:X= 0.50000000 Y=0.25000000 Z=0.62500000
ATOM   9:X= 0.25000000 Y=0.50000000 Z=0.37500000
Ge7        NPT=  781  R0=0.00005000 RMT=    2.1800   Z: 32.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  10: X=0.25000000 Y=0.00000000 Z=0.37500000
          MULT= 4          ISPLIT= 8
ATOM  10:X= 0.00000000 Y=0.75000000 Z=0.62500000
ATOM  10:X= 0.75000000 Y=0.00000000 Z=0.37500000
ATOM  10:X= 0.00000000 Y=0.25000000 Z=0.62500000
Ge8        NPT=  781  R0=0.00005000 RMT=    2.1800   Z: 32.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  11: X=0.75000000 Y=0.50000000 Z=0.87500000
          MULT= 4          ISPLIT= 8
ATOM  11:X= 0.50000000 Y=0.25000000 Z=0.12500000
ATOM  11:X= 0.25000000 Y=0.50000000 Z=0.87500000
ATOM  11:X= 0.50000000 Y=0.75000000 Z=0.12500000
Ge9        NPT=  781  R0=0.00005000 RMT=    2.1800   Z: 32.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   8      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
 0 1 0 0.00000000
-1 0 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
 1 0 0 0.00000000
 0-1 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
 0 1 0 0.00000000
 1 0 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

.struct file (wrongly produced):
test5-afm                                                                       
P                           11 115 
             RELA
 15.119535 15.119535 22.000000 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
Cu1        NPT=  781  R0=0.00005000 RMT=    2.4600   Z:  29.00000
                     0.7071068-0.7071068 0.0000000
                     0.7071068 0.7071068 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT=-2
Cu2        NPT=  781  R0=0.00005000 RMT=    2.4600   Z:  29.00000
                     0.7071068-0.7071068 0.0000000
                     0.7071068 0.7071068 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00000000 Y=0.50000000 Z=0.00000000
          MULT= 2          ISPLIT= 8
      -3: X=0.50000000 Y=0.00000000 Z=0.00000000
Ge1        NPT=  781  R0=0.00005000 RMT=    2.1800   Z:  32.00000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.25000000 Y=0.75000000 Z=0.50000000
          MULT= 2          ISPLIT= 8
      -4: X=0.75000000 Y=0.25000000 Z=0.50000000
Ge2        NPT=  781  R0=0.00005000 RMT=    2.1800   Z:  32.00000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.25000000 Y=0.25000000 Z=0.75000000
          MULT= 8          ISPLIT= 8
      -5: X=0.75000000 Y=0.75000000 Z=0.75000000
      -5: X=0.25000000 Y=0.75000000 Z=0.25000000
      -5: X=0.75000000 Y=0.25000000 Z=0.25000000
      -5: X=0.25000000 Y=0.75000000 Z=0.75000000
      -5: X=0.75000000 Y=0.25000000 Z=0.75000000
      -5: X=0.25000000 Y=0.25000000 Z=0.25000000
      -5: X=0.75000000 Y=0.75000000 Z=0.25000000
Ge3        NPT=  781  R0=0.00005000 RMT=    2.1800   Z:  32.00000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT=-2
Ge4        NPT=  781  R0=0.00005000 RMT=    2.1800   Z:  32.00000
                     0.7071068-0.7071068 0.0000000
                     0.7071068 0.7071068 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -7: X=0.75000000 Y=0.75000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
Ge5        NPT=  781  R0=0.00005000 RMT=    2.1800   Z:  32.00000
                     0.7071068-0.7071068 0.0000000
                     0.7071068 0.7071068 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -8: X=0.00000000 Y=0.25000000 Z=0.12500000
          MULT= 4          ISPLIT= 8
      -8: X=0.00000000 Y=0.75000000 Z=0.12500000
      -8: X=0.25000000 Y=0.00000000 Z=0.87500000
      -8: X=0.75000000 Y=0.00000000 Z=0.87500000
Ge6        NPT=  781  R0=0.00005000 RMT=    2.1800   Z:  32.00000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -9: X=0.25000000 Y=0.00000000 Z=0.62500000
          MULT= 4          ISPLIT= 8
      -9: X=0.25000000 Y=0.50000000 Z=0.62500000
      -9: X=0.50000000 Y=0.75000000 Z=0.37500000
      -9: X=0.00000000 Y=0.75000000 Z=0.37500000
Ge7        NPT=  781  R0=0.00005000 RMT=    2.1800   Z:  32.00000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM -10: X=0.25000000 Y=0.00000000 Z=0.37500000
          MULT= 4          ISPLIT= 8
     -10: X=0.75000000 Y=0.00000000 Z=0.37500000
     -10: X=0.00000000 Y=0.75000000 Z=0.62500000
     -10: X=0.00000000 Y=0.25000000 Z=0.62500000
Ge8        NPT=  781  R0=0.00005000 RMT=    2.1800   Z:  32.00000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM -11: X=0.75000000 Y=0.00000000 Z=0.87500000
          MULT= 4          ISPLIT= 8
     -11: X=0.25000000 Y=0.00000000 Z=0.87500000
     -11: X=0.50000000 Y=0.75000000 Z=0.12500000
     -11: X=0.50000000 Y=0.25000000 Z=0.12500000
Ge9        NPT=  781  R0=0.00005000 RMT=    2.1800   Z:  32.00000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
   8      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
 0 1 0 0.00000000
-1 0 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
 1 0 0 0.00000000
 0-1 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
 0 1 0 0.00000000
 1 0 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

.inclmcopy_st file :
   6                                              NUMBER of ATOMS to CHANGE
   1   2                                          INTERCHANGE these ATOMS
  1.00000000000  0.00000000000  0.00000000000    1    0    0 0.00000000     SYMMETRY OPERATION
  0.00000000000  1.00000000000  0.00000000000    0    1    0 0.00000000
  0.00000000000  0.00000000000  1.00000000000    0    0    1 0.00000000
   0                                              NUMBER of LM to CHANGE SIGN
   3   4                                          INTERCHANGE these ATOMS
  1.00000000000  0.00000000000  0.00000000000    1    0    0 0.00000000     SYMMETRY OPERATION
  0.00000000000  1.00000000000  0.00000000000    0    1    0 0.00000000
  0.00000000000  0.00000000000  1.00000000000    0    0    1 0.00000000
   0                                              NUMBER of LM to CHANGE SIGN
   5   5                                          INTERCHANGE these ATOMS
  0.00000000000 -1.00000000000  0.00000000000    0   -1    0 0.00000000     SYMMETRY OPERATION
 -1.00000000000  0.00000000000  0.00000000000   -1    0    0 0.00000000
  0.00000000000  0.00000000000 -1.00000000000    0    0   -1 0.00000000
  36                                              NUMBER of LM to CHANGE SIGN
  1 0    1 0 -1.00
  1 1   -1 1 -1.00
 -1 1    1 1 -1.00
  2 1   -2 1  1.00
 -2 1    2 1  1.00
  2 2    2 2 -1.00
  3 0    3 0 -1.00
  3 1   -3 1 -1.00
 -3 1    3 1 -1.00
 -3 2   -3 2 -1.00
  3 3   -3 3  1.00
 -3 3    3 3  1.00
  4 1   -4 1  1.00
 -4 1    4 1  1.00
  4 2    4 2 -1.00
  4 3   -4 3 -1.00
 -4 3    4 3 -1.00
 -4 4   -4 4 -1.00
  5 0    5 0 -1.00
  5 1   -5 1 -1.00
 -5 1    5 1 -1.00
 -5 2   -5 2 -1.00
  5 3   -5 3  1.00
 -5 3    5 3  1.00
  5 4    5 4 -1.00
  5 5   -5 5 -1.00
 -5 5    5 5 -1.00
  6 1   -6 1  1.00
 -6 1    6 1  1.00
  6 2    6 2 -1.00
  6 3   -6 3 -1.00
 -6 3    6 3 -1.00
 -6 4   -6 4 -1.00
  6 5   -6 5  1.00
 -6 5    6 5  1.00
  6 6    6 6 -1.00
   6   7                                          INTERCHANGE these ATOMS
  1.00000000000  0.00000000000  0.00000000000    1    0    0 0.00000000     SYMMETRY OPERATION
  0.00000000000  1.00000000000  0.00000000000    0    1    0 0.00000000
  0.00000000000  0.00000000000  1.00000000000    0    0    1 0.00000000
   0                                              NUMBER of LM to CHANGE SIGN
   8   9                                          INTERCHANGE these ATOMS
  1.00000000000  0.00000000000  0.00000000000    1    0    0 0.00000000     SYMMETRY OPERATION
  0.00000000000  1.00000000000  0.00000000000    0    1    0 0.00000000
  0.00000000000  0.00000000000  1.00000000000    0    0    1 0.00000000
   0                                              NUMBER of LM to CHANGE SIGN
  10  11                                          INTERCHANGE these ATOMS
  1.00000000000  0.00000000000  0.00000000000    1    0    0 0.00000000     SYMMETRY OPERATION
  0.00000000000  1.00000000000  0.00000000000    0    1    0 0.00000000
  0.00000000000  0.00000000000  1.00000000000    0    0    1 0.00000000
   0                                              NUMBER of LM to CHANGE SIGN
   1   0   0   0.50000
   0   1   0   0.50000
   0   0   1   0.50000
 The symmetry operation above is one of the operations of the NM-supergroup
 missing in the AFM-subgroup (transfers spin-up into spin-dn atom)



















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