[Wien] init_elast error

[WANG Y X]

Dear All,
When run "init_elast", it seems the genetrated "rhomb.templ" and "tetra.temple"  are error.
The structure files are error. The Local Rot Martrix only have two rows.  And atoms number is also error I think.
Some people can explain why?

 I use the last version of WIEN2k. For the example TiC, it run OK. But for my case, it is wrong.
My structure file:
PtN2LDA                                                                        
F   LATTICE,NONEQUIV.ATOMS:  2225_Fm-3m                                        
MODE OF CALC=RELA unit=ang                                                     
  8.878072  8.878072  8.878072 90.000000 90.000000 90.000000
ATOM   1: X=0.25000000 Y=0.25000000 Z=0.25000000                               
          MULT= 2          ISPLIT= 2                                           
       1: X=0.75000000 Y=0.75000000 Z=0.75000000                               
N          NPT=  781  R0=0.00010000 RMT=    1.5000   Z:  7.0                   
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=0.00000000                               
          MULT= 1          ISPLIT= 2                                           
Pt         NPT=  781  R0=0.00000500 RMT=    2.2000   Z: 78.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000                             
                     0.0000000 1.0000000 0.0000000                             
                     0.0000000 0.0000000 1.0000000                             
  48      NUMBER OF SYMMETRY OPERATIONS 
 
Generated rhomb structure file:
PtN2LDA                                                                        
R   LATTICE,NONEQUIV.ATOMS:  2
MODE OF CALC=RELA unit=ang                                                     
  6.277745  6.277745 15.454158 90.000000 90.000000 90.000000
ATOM   1: X=0.25000000 Y=0.25000000 Z=0.25000000
          MULT= 2          ISPLIT= 2                                           
       1: X=0.75000000 Y=0.75000000 Z=0.75000000                               
N          NPT=  781  R0=0.00010000 RMT=    1.5000   Z:  7.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000                             
                     0.0000000 1.0000000 0.0000000                             
ATOM   0: X=0.00000000 Y=0.00000000 Z=0.00000000
ATOM   2: X=0.00000000 Y=0.00000000 Z=0.00000000                               
          MULT= 1          ISPLIT= 2                                           
Pt         NPT=  781  R0=0.00000500 RMT=    2.2000   Z: 78.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000                             
                     0.0000000 1.0000000 0.0000000                             
   0 SYMMETRY OPERATIONS:
               
¡¡¡¡¡¡¡¡¡¡¡¡
Best
     
WANG Y X
NIMS (National Institute for Materials Science)
Computational Materials Science Center
Namiki 1-1, Tsukuba 305-0044, Japan
Phone +81-29-8513354-8092; Fax +81-29-8541207
wang.yuanxu at nims.go.jp
¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡
2005-04-01


		
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