A short note on advanced options

Instead of using the automatic option Au, it is actually possible to do everything manually, going through each of the representations and every vector (symmetry adapted coordinate) one by one. Do do this, instead of choosing Au, use the shown number of the representations, 1 or 4 in our example. Suppose, we choose 1, then the menu will change into this:

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

MOLECULE: lattice translations IGNORED

========= CHOOSE an OPTION:

Fx. Specify which orbits to fix

    Currently transl/rot constrains ARE applied!

Ir. Collect info about symmetry adapted vectors <- Done

--- A c t i o n s w i t h A c t i v e I r r e p -----

1. irrep (A1 ) is 1D; # of vectors = 2 <=== now active

4. irrep (B2 ) is 1D; # of vectors = 1

Vn. Pair of vectors to be activated: <= undefined

Go. Show symmetry adapted coordinates (before constr.)

Sa. Show final symmetry adapted displacements

Sw. Write final symmetry adapted displacements to W_1.mat

Gw. Write G-matrix for eigenvalue problem to G_1.mat

Vs. Write <movie.xyz> movie file for each displacement

---------- A u t o m a t i c o p t i o n ------

Au. Generate: input_for.tetr + directories + scripts

------- G e n e r a l I n f o r m a t i o n ------

Co. Show general geometry information about orbits

Or. Show detailed information about given orbit

Sy. Show the point symmetry group info

Cn. Show translational-rotational constraints:

    Current number of conditions = 6

-------- G e n e r a l S e t t i n g s --------

Am. Atomic masses for every species:

15.99940 [ O] 1.00797 [ H]

XY. Format of <movie.xyz> file is for Xmol

Da. Distortion amplitude: 0.01000

Nd. Number of displacements (for [Au] only): 2

Hs. H atoms to be added to <movie.xyz> file: NO

Q. Proceed/Quit

-----> Choose an appropriate option:

Some new options appear that correspond to the ``active'' representation which is 1 in the case above. These are:

• Vn - give a pair of vectors; since we have only 2 vectors in this representation, you can either choose 1 1, 1 2 or 2 2; the choice would correspond to the vectors numbers to be used to distort the geometry; as you see, you can use either one vector (1 1 or 2 2) or two (1 2)
• Go - show symmetry adapted coordinates before rotational-tarnslational constraints (if any) are applied
• Sa - show final symmetry adapted displacements
• Sw - write final symmetry adapted displacements to W_1.mat file
• Gw - write a so-called G-matrix (related to the necessary transformation of the atomic masses and required for the eigenvalue problem, to a G_1.mat file
• Vs - write a movie file <movie.xyz> for one of the vectors; the format of the movie file is controlled by options XY and Hs; the movie file will contain a sequence of geometry files in the required xyz format in which the given vector is changed sinusoidally; use Xmol or similar software to preview the given symmetry-adapte coordinate; note, that this is not yet the normal mode!
• Au - if this option is used when one of the representation is active, then all geometry files (with the corresponding directory substructure) will be created automatically; this, however, will only be done for this particular representation.