[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
More information about the Wien
mailing list