[Wien] Case.inst and..

[Hongjun Xiang]

Dear NAJMEH SOLTANI,

NAJMEH SOLTANI wrote:
> 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
Should Z be 24.0 for Cr2?
>
> 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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-- 
Best regards,
Hongjun Xiang

=============================================================
 H. J. Xiang
 Postdoctoral Research Assistant
 Department of Chemistry
 North Carolina State University
 Raleigh, NC 27695-8204
 Tel: 001-919-515-8919 
 http://www4.ncsu.edu/~hxiang/
=============================================================