[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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