B - Generate supercell geometry from scratch

One can generate lattice vectors of the cell and atomic positions inside the cell from scratch. The initial B-option menu is this:

========= CHOOSE AN OPTION:

1. Number of species: <===== undefined

3. Basic translations of the PRIMITIVE CELL <===== undefined

------- Extention matrix {cell -> supercell} ------

5. Specify directly

         | 1 0 0 |

IJ(i,j)= | 0 1 0 |, ext= 1

         | 0 0 1 |

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

Or. Move atoms closer to origin: NO

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: <Angstroms>

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= 0

Q. Quit: return to the previous setting (if exists)

-----> Choose an appropriate option:

You must first specify all the data in ``undefined'' fields. Start from the option 1 and specify the primitive unit cell information. New options will appear that require additional information. The primitive lattice vectors $\mathbf{a}_{1},\mathbf{a}_{2},\mathbf{a}_{3}$are specified either manually or from the list, both to be found in the following menu:

-------------------------

----- Choose one Bravais lattices: ------

-------------------------

0.Manually

1.Triclinic system

2.Monoclinic system. Simple lattice

3.Monoclinic system. Side-centered lattice

4.Orthorhombic system. Simple lattice

5.Orthorhombic system. Fcc-1 lattice

6.Orthorhombic system. Fcc-2 lattice

7.Orthorhombic system. Bcc lattice

8.Tetragonal system. Simple lattice

9.Tetragonal system. Bcc-1 lattice

10.Tetragonal system. Bcc-2 lattice (diff.setting)

11.Cubic system. Simple lattice

12.Cubic system. Bcc lattice

13.Cubic system. Fcc lattice

14.Rhombohedral system.

15.Hexagonal system

----> Choose the appropriate number ---->

The cell you want to construct may consist of several primitive cells with lattice vectors

$$\mathbf{A}_{i}=\sum_{j=1}^{3}T_{ij}\mathbf{a}_{j}$$ (2.1)

where $\mathbf{T}$ is the $3\times3$ transformation (extention) matrix consisting only of integer numbers. By default, the extention matrix is the unit matrix, i.e. $\mathbf{A}_{i}=\mathbf{a}_{i}$. However, using options 4 or 5 from the B-option menu, the matrix $\mathbf{T}$ can be specified either directly (option 4) or by specifying the vectors $\mathbf{A}_{i}$(option 5). In the latter case the matrix $\mathbf{T}$ is calculated and it is checked if it consists of integers only.

Finally, the unit cell is generated in option 7. If you leave the B-option menu by pressing Q (and Enter), the main menu of tetr will appear, so that you can modify your setting, add $\mathbf{k}$-points and then save them in the format of your choice.