[Wien] Rutile structure and antiferromagnetic calculation

Pablo de la Mora pm at hp.fciencias.unam.mx
Fri Oct 28 22:09:02 CEST 2011


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.





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