Dear WIEN2K Users,

Does Wien2K write the lattice vectors out to a file somewhere?

I am trying to calculate the AFM II rock-salt structure of MnO. However, as MnO has several AFM configurations possible, I would like to be able to check which one of the attached structure files corresponds to which configuration. Unfortunately mere visualization of the struct file with xcryden does not help much as I would like to transform all the lattice vectors to (pseudo-) cubic supercells and then visualize the structures.

Could you please tell me where to look for the lattice vectors in the output files?

Thanks for all your help.

Regards,
Manish

----------------------------------------------
Manish Jain
Assistant Professor
Department of Physics
Indian Institute of Science
Bangalore KA 560 012
India

email: mj...@physics.iisc.ernet.in
Phone: +91 80 2293 2858
web  : http://www.physics.iisc.ernet.in/~mjain
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MnO                                                                            
P   LATTICE,NONEQUIV.ATOMS:  3                                                 
MODE OF CALC=RELA unit=ang                                                     
  5.921270  5.921270 11.842540 60.000000 60.000000 60.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Mn         NPT=  781  R0=0.00005000 RMT=    2.2400   Z: 25.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Mn         NPT=  781  R0=0.00005000 RMT=    2.2400   Z: 25.0                   
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=0.25000000
          MULT= 2          ISPLIT= 8
      -3: X=0.50000000 Y=0.50000000 Z=0.75000000
O          NPT=  781  R0=0.00010000 RMT=    1.9200   Z:  8.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   2      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       1
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       2
Wien97 struct file generated by XCrySDen program                               
R   LATTICE,NONEQUIV.ATOMS:  3 166 R-3m                                        
MODE OF CALC=NREL unit=bohr                                                    
  5.921312  5.921312 29.008386 90.000000 90.000000120.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
Mn1        NPT=  781  R0=0.00005000 RMT=   2.24      Z: 25.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.25000000 Y=0.25000000 Z=0.25000000
          MULT= 2          ISPLIT= 4
      -2: X=0.75000000 Y=0.75000000 Z=0.75000000
O 1        NPT=  781  R0=0.00010000 RMT=   1.92      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  -3: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 4
Mn2        NPT=  781  R0=0.00005000 RMT=   2.24      Z: 25.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  12      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       1
 0 0 1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
       2
 0 1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
       3
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
       4
-1 0 0 0.00000000
 0 0-1 0.00000000
 0-1 0 0.00000000
       5
 0 0-1 0.00000000
 0-1 0 0.00000000
-1 0 0 0.00000000
       6
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       7
 0 0-1 0.00000000
-1 0 0 0.00000000
 0-1 0 0.00000000
       8
 0-1 0 0.00000000
 0 0-1 0.00000000
-1 0 0 0.00000000
       9
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      10
 1 0 0 0.00000000
 0 0 1 0.00000000
 0 1 0 0.00000000
      11
 0 0 1 0.00000000
 0 1 0 0.00000000
 1 0 0 0.00000000
      12
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