[Wien] Rutile structure and antiferromagnetic calculation

[Peter Blaha]

First: the automatic mode using case.struct_supergroup  will not work if you
change the lattice type.
Although sgroup suggests the new spacegroup Cmmm, there is actually no need to
follow this advise, but you can do the initialization also in the original
P lattice and use the standard rutile struct file as supergroup file.

Secondly, this is a case with a non-unity "local-rotation-matrix" and I suspected
for some time that there is a problem. I guess, the code should simply
neglect the rotloc and testing this in your example seems to work.

I attach a modified afminput.f routine, where I set rotloc to the identity.
Please verify, that runafm and runsp give the same results!

Regards

Am 28.10.2011 22:09, schrieb Pablo de la Mora:
> I have tried an antiferromagnetic calculation on the rutile structure and it does not seem to work:
> the structure is:
> (CrO2 is not antiferromagnetic, and the parameters I use are not precise, I erased some lines)
>
> Title
> CXY LATTICE,NONEQUIV.ATOMS: 4 65 Cmmm
> MODE OF CALC=RELA unit=ang
> 10.689910 10.689910 5.669181 90.000000 90.000000 90.000000
> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> Cr1 NPT= 781 R0=0.00005000 RMT= 1.69 Z: 24.0
> ----------------
> ATOM 2: X=0.00000000 Y=0.30000000 Z=0.00000000
> MULT= 2 ISPLIT= 8
> 2: X=0.00000000 Y=0.70000000 Z=0.00000000
> O 1 NPT= 781 R0=0.00010000 RMT= 1.50 Z: 8.0
> ---------------------------------
> ATOM 3: X=0.20000000 Y=0.00000000 Z=0.50000000
> MULT= 2 ISPLIT= 8
> 3: X=0.80000000 Y=0.00000000 Z=0.50000000
> O 2 NPT= 781 R0=0.00010000 RMT= 1.50 Z: 8.0
> ----------------------------
> ATOM 4: X=0.00000000 Y=0.50000000 Z=0.50000000
> MULT= 1 ISPLIT= 0
> Cr2 NPT= 781 R0=0.00005000 RMT= 1.69 Z: 24.0
> ----------------------------------
> 8 NUMBER OF SYMMETRY OPERATIONS
>
> Then I join Cr1 and Cr2, O1 and O2 and put Cxy (to keep the same crystal structure but with no antiferromagnetic order):
>
> Title
> CXY LATTICE,NONEQUIV.ATOMS: 2
> MODE OF CALC=RELA unit=ang
> 10.689910 10.689910 5.669181 90.000000 90.000000 90.000000
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 2 ISPLIT= 8
> -1: X=0.00000000 Y=0.50000000 Z=0.50000000
> Cr NPT= 781 R0=0.00005000 RMT= 1.69 Z: 24.0
> ------------------
> ATOM -2: X=0.00000000 Y=0.30000000 Z=0.00000000
> MULT= 4 ISPLIT= 8
> -2: X=0.00000000 Y=0.70000000 Z=0.00000000
> -2: X=0.20000000 Y=0.00000000 Z=0.50000000
> -2: X=0.80000000 Y=0.00000000 Z=0.50000000
> O NPT= 781 R0=0.00010000 RMT= 1.50 Z: 8.0
> ------------------
> 16 NUMBER OF SYMMETRY OPERATIONS
> -------------------
> 12
> 0 1 0 0.00000000
> 1 0 0 0.50000000
> 0 0 1 0.50000000
> ---------------------------
>
> I try this operation #12 and I get a blank
>
> '<>.inclmcopy'
>
> In other antiferromagnetic systems it seems to work.
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------
-------------- next part --------------
A non-text attachment was scrubbed...
Name: afminput.f
Type: text/x-fortran
Size: 60905 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111031/c1b97d11/attachment.f>