[Wien] struct file vacuum region

[shahnaz sehati]

Iam highly for your help,Iam puzzled with another problem. can the program make a cell surrounded by vacuum?. now, it produce vacuum between the cell, but I want a cell which have vacuum at top and bottom of the cell and the crystal is middle of the cell.
would you please guide me about this
sincerely
Michael Gurnett <michael.gurnett at kau.se> wrote: select single prog in w2web. From there select supercell (located under Other Programs). Here you add the vacuum layer and execute. The output is placed in case.supercell. copy case.supercell to case.struct. Now you have a cell with a vacuum layer
 
Hope this helps
 
Michael
----- Original Message ----- 
From: shahnaz sehati 
To: wien at zeus.theochem.tuwien.ac.at 
Sent: Saturday, October 29, 2005 11:05 PM
Subject: Re: [Wien] struct file vacuum region


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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