[Wien] struct file vacuum region

[Michael Gurnett]

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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