[Wien] BIG PB in AFMINPUT !!

[Souraya GOUMRI-SAID]

Dear P. Blaha and  all,

I have a pb with AFM calculation, 
Following the
instructions in the UG, I make a supercell that can accomodate the AF order,
make a suitable case.inst (all AF moments properly flipped, all other
moments zero) and supply a case.struct_supergroup file. During init_lapw,
there is an error in afminput :

 case.struct_supergroup present
 The super and subgroups are TRANSLATIONENGLEICH
 Found a symmetry operation:
   0  -1   0   0.00000
   1   0   0   0.00000
   0   0   1   0.00000
FORTRAN STOP rrot not found

At the bottom of case.outputafminput, it can be seen that an error occurs
already when dealing with the first atom :

FILE OPENED SUCCESSFULLY: AF130.outputafminput
FILE OPENED SUCCESSFULLY: AF130.inclmcopy_st
FILE OPENED SUCCESSFULLY: AF130.clmup
FILE OPENED SUCCESSFULLY: AF130.clmdn
FILE OPENED SUCCESSFULLY: AF130.struct
FILE OPENED SUCCESSFULLY: AF130.struct_supergr

NUMBER OF ATOMS:   7


NUMBER OF LM IN ATOM   1 IN UNIT 16 :  16
L=  0     M=  0      0.182095409849E+01
L=  1     M=  0      0.102960241483E-02
L=  2     M=  0      0.214855422509E-02
(...
... snip ...
...)
L=  5     M=  0      0.218635645851E-02
L=  5     M=  2     -0.138998222672E-05
L=  5     M=  4     -0.180644922161E-03
L=  6     M=  0      0.139423566083E-02
L=  6     M=  2      0.568569905625E-05
L=  6     M=  4     -0.203740006496E-03
L=  6     M=  6      0.339569985033E-05

   0.85250   0.50000        0.50000   0.14750        0.00000   0.00000
   0.85250   0.50000        0.50000   0.85250        0.00000   0.00000
   0.85250   0.00000        0.50000   0.14750        0.00000   0.50000
   0.85250   0.00000        0.50000   0.85250        0.00000   0.50000
   0.85250   0.00000        0.50000   0.00000        0.00000   0.00000
   0.85250   0.50000        0.50000   0.00000        0.00000   0.50000
   0.85250   0.75000        0.50000   0.00000        0.00000   0.75000
   0.85250   0.25000        0.50000   0.00000        0.00000   0.75000
   0.85250   0.25000        0.50000   0.00000        0.00000   0.25000
   0.85250   0.75000        0.50000   0.00000        0.00000   0.25000
   0.85250   0.50000        0.50000   0.33988        0.00000   0.00000
   0.85250   0.50000        0.50000   0.66012        0.00000   0.00000
   0.85250   0.00000        0.50000   0.33988        0.00000   0.50000
   0.85250   0.00000        0.50000   0.66012        0.00000   0.50000
 equivalent position not found  0.500000000000000       0.147500000000000
   0.00000000000000D+000  0.852500000000000       0.500000000000000
   0.00000000000000D+000

As a result, case.inclmcopy is empty.


I checked in the mailing list is this pb was reported before, and I foud 
that Antoine Villesuzanne and Stefane have meet the same pb in 2005. Did you 
find the solution ?

Have nice week end,

Souraya,