menu.m

已经编译好的levoo程序

 
 >>>>>>>>>>>>>>>>>>>>>>>>><<<<<<<<<<<<<<<<<<<<<<<<<<<
 ... CURRENT lattice vectors for the supercell ARE...
AJ(1):     10.88160    0.00000    0.00000
AJ(2):      0.00000   10.88160    0.00000
AJ(3):      0.00000    0.00000   10.88160
>>>>>>>>>>>>>>>> Current species are: <<<<<<<<<<<<<<
     Si  O
 
 ========= CHOOSE AN OPTION:
 
 /==================================================\\
 ||  HELP: a complex transformation is obtained by  ||
 || applying elementary operations one after another||
 \\==================================================/
 
   1. General shift of the system (new origin)
   2. Shift the system to the center of mass
   3. Rotate the system (the same origin)
   4. Move an atom to an equivalent position
  Rf. Choose equivalent positions wrt reference input file
  44. Cluster atoms around particular point
   5. Take an equivalent set of primitive lattice vectors
   6. Choose unit cell with respect to Miller indices:
      1st 2 lattice vectors will be in the (hkl) plane
  Ex. Diagonal "breeding": construct a supercell
  Su. General  "breeding": construct a supercell
   8. Create/modify SLAB: change the 3rd(z) lattice vector
   9. Arbitrarily change lattice vectors (e.g. for molecules)
  10. Manually add an atom to the cell
  Ad. Add atoms from another file
 /11. Remove a range of atoms from the cell
 \\12. Keep a range of atoms in the cell: remove the rest
  13. Rename a range of atoms: change species
  Mv. Move a range of atoms to another general position
   R. Rotate a range of atoms about the X,Y,Z axes
 --------- operations with multiple lists of atoms ------------
   T. Tag atoms (specify multiple lists): currently OFF
 -------------- g e n e r a l  s e t t i n g s ----------------
  UU. ******  RESTORE the original serting ******
   U. ********** UNDO the last step *************
  XY. Produce <geom.xyz> file after every change for Xmol
  Hs. H atoms to be added to <geom.xyz> file: NO
  An. [For input] Coordinates are specified in: <AtomNumber>
  Co. Show current atomic positions in fractional/Cartesian
  Sy. Show the point symmetry
  Bb. Set the size of the breeding box for visualisation
        >>>>> Current setting for the breeding box: <<<<<
             [ 0... 0] x [ 0... 0] x [ 0... 0]
        >>>>> extension =   1, # of atoms=  65
   W. Write <geom.xyz> file to preview using current breeding
   S. Save.
   Q. Proceed/Quit
 
 ----------> Choose an appropriate option: