[Wien] How to construct the struct file for the G-AFM

[蔡 孟秋]

Dear wien colleague:
I am meeting with a problem for the struct file in the AFM 
(antiferromagnetic) calcution.
I do not know how to construct the struct file and the inst file for the 
G-AFM structure. (in which each magnetic ion is surrounded by neighbors of 
the  opposite spin). Could anyone give me some suggestion and send the 
struct and inst file for the G-AFM for me.

Thank you in advance!

PS: 
BiCoO3.struct:

Title                                                                       
   
P   LATTICE,NONEQUIV.ATOMS:  499_P4mm                                       
   
MODE OF CALC=RELA unit=ang                                                  
   
  7.029595  7.029595  8.918849 90.000000 90.000000 90.000000                
   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
Bi         NPT=  781  R0=0.00010000 RMT=   2.50      Z: 83.0                
   
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=0.56640000
          MULT= 1          ISPLIT=-2
Co         NPT=  781  R0=0.00010000 RMT=   1.80      Z: 27.0                
   
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=0.50000000 Z=0.20240000
          MULT= 1          ISPLIT=-2
O          NPT=  781  R0=0.00010000 RMT=   1.40      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=0.50000000 Y=0.00000000 Z=0.73110000
          MULT= 2          ISPLIT= 8
      -4: X=0.00000000 Y=0.50000000 Z=0.73110000
O          NPT=  781  R0=0.00010000 RMT=   1.40      Z:  8.0                
   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   8      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
 0-1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
       3
 0 1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
       4
 0-1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.0000000
       5
 0 1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.0000000
       6
 1 0 0 0.0000000
 0-1 0 0.0000000
 0 0 1 0.0000000
       7
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       8



Sincerely yours,
Meng-Qiu Cai

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