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convertcrystal [2015/05/12 11:37] – mackeconvertcrystal [2015/05/12 11:54] (current) – macke
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-The tool ''convertcrystal'' is part of the QUAD package and converts crystal files in the format .xyz to an output that is usable for QUAD.+The tool ''convertcrystal'' is part of the QUAD package and converts crystal files in the format [[http://en.wikipedia.org/wiki/XYZ_file_format|XYZ]] to an output that is usable for QUAD.
 The standard crystal structure .cif files can be usually exported to a .xyz file by using software tools like "Diamond" or "Vesta". The standard crystal structure .cif files can be usually exported to a .xyz file by using software tools like "Diamond" or "Vesta".
 ''convertcrystal'' executes a script file which can contain following commands line by line. ''convertcrystal'' executes a script file which can contain following commands line by line.
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 saves a .xyz file saves a .xyz file
  
-''unitcell a b c anglea anbleb anglec''+''unitcell a b c alpha beta gamma''
  
 defines the unit cell structure of the loaded file.  defines the unit cell structure of the loaded file. 
-The definition can be found here: http://en.wikipedia.org/wiki/Fractional_coordinates+The definition of the 6 parameters can be found here: [[http://en.wikipedia.org/wiki/Fractional_coordinates]] 
 + 
 +''printunitcellvectors'' 
 + 
 +prints the current unit cell vectors a,b and c 
 + 
 +''atomdistance d'' 
 + 
 +Sets the distance limit in which the atoms are treated identical. (default: d=0.1A)
  
 ''findneighbors'' ''findneighbors''
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 just prints the atom and tells how many other atoms at the same crystal position could be found just prints the atom and tells how many other atoms at the same crystal position could be found
  
-''atomdistance d''+''removeoutside''
  
-Sets the distance limit in which the atoms are treated identical. (default 0.1A)+remove all atoms outside of the unit cell 
  
 ''reduce'' ''reduce''
  
-removes atoms that are multiple times in the crystal lattice  (e. g. atoms at the corners)+removes atoms that sit on the same site in the crystal lattice  (e. g. atoms at the corners)
 the function "removeoutside" should be executed first. the function "removeoutside" should be executed first.
  
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 ''rotatex angle'' ''rotatex angle''
  
-rotates crystal around x-axis+rotates crystal and the unit cell coordinates around x-axis
  
 ''rotatey angle'' ''rotatey angle''
  
-rotates crystal around y-axis+rotates crystal and the unit cell coordinates  around y-axis
  
 ''rotatez angle'' ''rotatez angle''
  
-rotates crystal around z-axis+rotates crystal and the unit cell coordinates  around z-axis
  
 ''moveatom atomnr x y z'' ''moveatom atomnr x y z''
  
-moves an atom around +moves an atom around. if atomnr is -1 then the whole crystal is moved
-if atomnr is -1 then the whole crystal is moved+
  
 ''findcubiccell'' ''findcubiccell''
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 ''buildlayers nlayers'' ''buildlayers nlayers''
  
-prints the atom layers which you can use directly use in the lua script.+prints a script snipplet which contains the coordinates for the atom layers which you can directly use in the lua script.
 Note that the layer will be build up along z-axis and not around c-axis. Note that the layer will be build up along z-axis and not around c-axis.
  
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 checks if there is something outside of the primitive outside of the unit cell and warns checks if there is something outside of the primitive outside of the unit cell and warns
 In future there will be more checks included In future there will be more checks included
- 
-''removeoutside'' 
- 
-remove all atoms outside of the unit cell  
- 
-''printunitcellvectors'' 
- 
-prints the current unit cell vectors a,b and c 
  

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