[Wien] vacuum thickness

[翠玉 耿]

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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