[Wien] BIG PB in AFMINPUT !!

Peter Blaha pblaha at theochem.tuwien.ac.at
Fri Dec 8 20:42:15 CET 2006


Please send the case.struct and case.struct_supergroup files to my 
private email.

Souraya GOUMRI-SAID schrieb:
> 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



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