[Wien] supercell(case.struct)

U P Verma upv at airtelbroadband.in
Fri May 18 09:00:11 CEST 2007


        Respected Wien2k Users,
        I have perform the supercell calculation for TiC (2x2x2) cell in
        final case.struct file I have done one change. I have delete one
        carbon atom and it split atomic position in such a way I have
        perform all calculation with this file having no error any body
        can tell me to understand this file. Why it split the atomic
        position of 15 atom. in to 4 atom.
        
        TiC                                                                            
        F   LATTICE,NONEQUIV.ATOMS:  4 225
        Fm-3m                                       
        MODE OF CALC=RELA
        unit=bohr                                                    
          16.54080  16.54080  16.54080  90.00000  90.00000  90.00000
        ATOM   1: X=0.75000000 Y=0.25000000
        Z=0.25000000                               
                  MULT= 2          ISPLIT=
        2                                           
               1: X=0.25000000 Y=0.75000000
        Z=0.75000000                               
        Ti1        NPT=  781  R0=0.00005000 RMT=    2.1600   Z:
        22.0                   
        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=0.25000000
        Z=0.00000000                               
                  MULT= 6
        ISPLIT=-2                                           
              -2: X=0.50000000 Y=0.75000000
        Z=0.00000000                               
              -2: X=0.00000000 Y=0.50000000
        Z=0.25000000                               
              -2: X=0.00000000 Y=0.50000000
        Z=0.75000000                               
              -2: X=0.25000000 Y=0.00000000
        Z=0.50000000                               
              -2: X=0.75000000 Y=0.00000000
        Z=0.50000000                               
        Ti2        NPT=  781  R0=0.00005000 RMT=    2.1600   Z:
        22.0         
                  
        LOCAL ROT MATRIX:    0.0000000 1.0000000
        0.0000000                             
                             0.0000000 0.0000000
        1.0000000                             
                             1.0000000 0.0000000
        0.0000000                             
        ATOM  -3: X=0.25000000 Y=0.25000000
        Z=0.00000000                               
                  MULT= 6          ISPLIT=
        8                                           
              -3: X=0.75000000 Y=0.25000000
        Z=0.00000000                               
              -3: X=0.00000000 Y=0.25000000
        Z=0.25000000                               
              -3: X=0.00000000 Y=0.75000000
        Z=0.25000000                               
              -3: X=0.25000000 Y=0.00000000
        Z=0.25000000                               
              -3: X=0.25000000 Y=0.00000000
        Z=0.75000000                               
        C 1        NPT=  781  R0=0.00010000 RMT=    1.9100   Z:  6.0   
                        
        LOCAL ROT MATRIX:    0.7071068 0.7071068
        0.0000000                             
                            -0.7071068 0.7071068
        0.0000000                             
                             0.0000000 0.0000000
        1.0000000                             
        ATOM   4: X=0.00000000 Y=0.00000000
        Z=0.00000000                               
                  MULT= 1          ISPLIT=
        2                                           
        C 2        NPT=  781  R0=0.00010000 RMT=    1.9100   Z:
        6.0                   
        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              
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