[Wien] struct file vacuum region

[shahnaz sehati]

Thanks for your answer, but, it is still a puzzle for me.how can I make supercell struct file(for ex.GaN)? what refrence do you suggest me?
my struct file for GaN:

GaN                                                                            
H   LATTICE,NONEQUIV.ATOMS:  2186_P63mc                                        
MODE OF CALC=RELA unit=ang                                                     
  6.009331  6.009331  9.762329 90.000000 90.000000120.000000                   
ATOM  -1: X=0.33333333 Y=0.66666667 Z=0.00000000
          MULT= 2          ISPLIT= 4
      -1: X=0.66666666 Y=0.33333333 Z=0.50000000
Ga         NPT=  781  R0=0.00005000 RMT=    1.8100   Z: 31.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.33333333 Y=0.66666667 Z=0.38500000
          MULT= 2          ISPLIT= 4
      -2: X=0.66666666 Y=0.33333333 Z=0.88500000
N          NPT=  781  R0=0.00010000 RMT=    1.7200   Z:  7.0                   
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



but I want to enter size of vacuum in structure file. I want to increase top and bottom of this cell by 5 angestrom. please guide me

thanks in advance.


Michael Gurnett <michael.gurnett at kau.se> wrote: 
This is most easily done in the supercell program
----- Original Message ----- 
From: shahnaz sehati 
To: wien at zeus.theochem.tuwien.ac.at 
Sent: Friday, October 28, 2005 8:04 PM
Subject: [Wien] struct file vacuum region


Dear all
How can I enter size of vacuum region in the input struct file?
sincerely 



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