MOLDRAW: a program to display and manipulate molecular and crystalline structures

 

by Piero UGLIENGO  University of Torino - Dipartimento Chimica. Via P. Giuria 7 -10125 Torino. ITALY

MS Windows (Linux & Mac OS X) - 
http://www.moldraw.unito.it  

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Topics

New structure
Saving
Merging
Perspective
Crystal cell
Crystal box
Manipulation
Gaussian98
CRYSTAL
MOPAC
VASP
Export input
Import output
Frequencies
Nice pictures
Chime structures
Jmol structures
Viewing

Preparing VASP input file


 

Only the POSCAR is prepared as in the example below for the alpha-quartz bulk structure:

 

 

 

O 6   Si 6
  1.000000000
    4.913400     0.000000     0.000000
    -2.456700     4.255129     0.000000
    0.000000     0.000000     5.405200
O   Si
6    6
Cartesian
1.37599767      1.14080014     4.24578460  #O
0.78073926      3.63388035     4.76288207  #O
-1.08070233     3.11432908     2.96114873  #O
0.29996307      1.76204901     1.15941540  #O
2.75666307      2.49308021     0.64231793  #O
3.23743926      0.62124887     2.44405127  #O
2.30865926      0.00000000     3.60346667  #Si
1.30237037      2.25577165     0.00000000  #Si
-1.15432963     1.99935757     1.80173333  #Si
1.30237037      2.25577165     5.40520000  #Si
-0.14804074     4.25512922     3.60346667  #Si
3.75907037      1.99935757     1.80173333  #Si
     
    


 


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