[Wien] 回复:[Wien] vacuum thickness

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-----  原文  -----
From: 翠玉 耿 
To: wien at zeus.theochem.tuwien.ac.at 
Subject: [Wien] vacuum thickness
Sent: Fri Jul 25 16:55:34 CST 2003

> I post my case.struct here:
>  
>  
> Title                                                                          
> P   LATTICE,NONEQUIV.ATOMS:  899_P4mm                                          
> MODE OF CALC=RELA unit=bohr                                                    
>   6.700969  6.700969 20.102907 90.000000 90.000000 90.000000                   
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.66666667
>           MULT= 1          ISPLIT=-2
> Al1        NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 13.0                   
> 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
> Al2        NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 13.0                   
> 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=0.66666667
>           MULT= 1          ISPLIT=-2
> Ni1        NPT=  781  R0=0.00005000 RMT=    2.3000   Z: 28.0                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -4: X=0.00000000 Y=0.50000000 Z=0.83333333
>           MULT= 2          ISPLIT= 8
>       -4: X=0.50000000 Y=0.00000000 Z=0.83333333
> Ni2        NPT=  781  R0=0.00005000 RMT=    2.3000   Z: 28.0                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -5: X=0.50000000 Y=0.50000000 Z=0.00000000
>           MULT= 1          ISPLIT=-2
> Ni3        NPT=  781  R0=0.00005000 RMT=    2.3000   Z: 28.0                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -6: X=0.00000000 Y=0.50000000 Z=0.16666667
>           MULT= 2          ISPLIT= 8
>       -6: X=0.50000000 Y=0.00000000 Z=0.16666667
> Ni4        NPT=  781  R0=0.00005000 RMT=    2.3000   Z: 28.0                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -7: X=0.00000000 Y=0.00000000 Z=0.33333333
>           MULT= 1          ISPLIT=-2
> Ni5        NPT=  781  R0=0.00005000 RMT=    2.3000   Z: 28.0                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -8: X=0.50000000 Y=0.50000000 Z=0.33333333
>           MULT= 1          ISPLIT=-2
> Ni6        NPT=  781  R0=0.00005000 RMT=    2.3000   Z: 28.0                   
> 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
>  1 0 0 0.0000000
>  0-1 0 0.0000000
>  0 0 1 0.0000000
>        5
> -1 0 0 0.0000000
>  0 1 0 0.0000000
>  0 0 1 0.0000000
>        6
>  0-1 0 0.0000000
> -1 0 0 0.0000000
>  0 0 1 0.0000000
>        7
>  0 1 0 0.0000000
>  1 0 0 0.0000000
>  0 0 1 0.0000000
>        8
> 
>  
>  
>  
> 
> 
> 
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