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Main menu

The main menu looks like this:

/--------------------------\\

|.................... MAIN MENU:.....................|

\\--------------------------/

>>>>>>>>>>>>> Create unit cell from scratch <<<<<<<<

[current geometry will be lost]

B. Generate supercell geometry from scratch

Pc. Generate primitive cell from space group symbol

>>>>>>>>>>>>>>>>> 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 <<<<<<<<<<<<<

PE. 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 ---->

The sections below explain all these options in some detail.


next up previous contents
Next: B - Generate supercell Up: Detailed description of options Previous: Detailed description of options   Contents
Lev Kantorovich 2006-05-08