[Wien] Case.inst and..
NAJMEH SOLTANI
naj23s at yahoo.com
Wed Oct 25 14:29:53 CEST 2006
Dear wien users,
I'm working with wien-O6 on a suse 10 in a pentium 4 pc.
I'm working on AFM calculation for LaCrO3 in orthorombic with "Pnma" space group.I have 4 positions for Cr but, because LaCrO3 HAs G-type Magnetic order so I decided to break the symetry by labeling Cr in two different Cr,that each of them have two positions.then I had to set the lattice type "P".this is case.struct file:
LaCrO3
P LATTICE,NONEQUIV.ATOMS: 5
MODE OF CALC=RELA unit=ang
10.366818 14.679856 10.440120 90.000000 90.000000 90.000000
ATOM -1: X=0.01675000 Y=0.25000000 Z=0.99625000
MULT= 4 ISPLIT= 8
-1: X=0.98325000 Y=0.75000000 Z=0.00375000
-1: X=0.51675000 Y=0.25000000 Z=0.50375000
-1: X=0.48325000 Y=0.75000000 Z=0.49625000
La1 NPT= 781 R0=0.00010000 RMT= 2.6000 Z: 57.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 2 ISPLIT= 8
-2: X=0.00000000 Y=0.00000000 Z=0.50000000
Cr1 NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 24.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 2 ISPLIT= 8
-3: X=0.00000000 Y=0.50000000 Z=0.50000000
Cr2 NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.49358000 Y=0.25000000 Z=0.06466000
MULT= 4 ISPLIT= 8
-4: X=0.50642000 Y=0.75000000 Z=0.93534000
-4: X=0.99358000 Y=0.25000000 Z=0.43534000
-4: X=0.00642000 Y=0.75000000 Z=0.56466000
O 1 NPT= 781 R0=0.00050000 RMT= 1.6000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.22825000 Y=0.53503000 Z=0.22855000
MULT= 8 ISPLIT= 8
-5: X=0.77175000 Y=0.46497000 Z=0.77145000
-5: X=0.72825000 Y=0.53503000 Z=0.27145000
-5: X=0.27175000 Y=0.46497000 Z=0.72855000
-5: X=0.27175000 Y=0.03503000 Z=0.72855000
-5: X=0.72825000 Y=0.96497000 Z=0.27145000
-5: X=0.77175000 Y=0.03503000 Z=0.77145000
-5: X=0.22825000 Y=0.96497000 Z=0.22855000
O 2 NPT= 781 R0=0.00050000 RMT= 1.6000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
4 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
1
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
2
-1 0 0 0.5000000
0 1 0 0.5000000
0 0 1 0.5000000
3
1 0 0 0.5000000
0-1 0 0.5000000
0 0-1 0.5000000
4
After that In initialize -calculation, in edit inst key I found this error," LaCrO3-inst not consistent wiyh z edit Lacro3.inst and rerun lstart afterwards or change z in structgen."I 'm afraid wheather structgen does match the spacegroup or not?
Please tell me what should I do.should I build cae.supergroup?If yes How?
at the end this is my case.inst file I flliped spin in Cr2:
La 1
Xe 2
5, 2,1.0 N
5, 2,0.0 N
6,-1,1.0 N
6,-1,1.0 N
Cr 1
Ar 3
3, 2,2.0 N
3, 2,2.0 N
3,-3,1.0 N
3,-3,0.0 N
4,-1,1.0 N
4,-1,0.0 N
Cr 2
Ar 3
3, 2,2.0 N
3, 2,2.0 N
3,-3,0.0 N -->spin flipped
3,-3,1.0 N -->spin flipped
4,-1,1.0 N
4,-1,0.0 N
O 1
He 3
2,-1,1.0 N
2,-1,1.0 N
2, 1,1.0 N
2, 1,1.0 N
2,-2,2.0 N
2,-2,0.0 N
O 2
He 3
2,-1,1.0 N
2,-1,1.0 N
2, 1,1.0 N
2, 1,1.0 N
2,-2,2.0 N
2,-2,0.0 N
**** End of Input
**** End of Input
according to page 72 UG,what does it mean that each s=+1 or s=-1 again split in two up and down states?Please tell me a source to Learn these relativistic Quantum Numbers.
Best Regards,
Najmeh
---------------------------------
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