menu.1

来自「已经编译好的levoo程序」· 1 代码 · 共 43 行

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 >>>>>>>>>>>>>  Create unit cell from scratch <<<<<<<<
                [current geometry will be lost] 
    B. Generate supercell geometry from scratch
 
 >>>>>>>>>>>>>>>>>  Cluster construction  <<<<<<<<<<<<
   Cl. Build up a cluster from the lattice
 
 >>>>>>>>>>>>> Geometry file already exists <<<<<<<<<<
    M. Complex cell modifications
   KP. k-points generation 
 
 >>>>>>>>>>>>>>>>>  Coulomb potential  <<<<<<<<<<<<<<<
   Ew. Coulomb potential inside the unit cell
 
 >>>>>>>>>>>>>>>  Calculation of phonons <<<<<<<<<<<<<
   Vm. Vibrations of molecules => preparation
   Vc. Vibrations of crystals (point group) => preparation
   Vs. Vibrations of crystals (space group) => preparation
   V2. Vibrations => calculation [normal modes]
   V3. Vibrations => application [DOS, masses]
 
 >>>>>>>>>>>> Representation/visualisation <<<<<<<<<<<
   Cm. Compare geometry with the one in another file
    D. Distances between atoms
   Ch. Check specified point in the cell
   Sb. Save in a box running across adjacent cells
 
 >>>>>>>>>>>>>> Potential energy surface <<<<<<<<<<<<<
   Mv. PES: move atoms keeping the symmetry
 
 ---------- g e n e r a l  s e t t i n g s -----------
   XY. Format of <geom.xyz> is set to Xmol
    R. Read geometry from another file
    S. Save
 
    Q. Quit.
  
 Specify the character and press ENTER ------->