next, previous Section / Table of Contents / Index The main option menu provides basic control in an interactive BALSAC/LATTICE session. After each operation (except for structure file input [I], transfer to BALSAC/CLUSTER [U], or finishing [,]) BALSAC/LATTICE returns to this menu and requests input for the next interactive option. The menu has the general form ========== BALSAC/LATTICE MENU ============================================== [L]attice = lattice ( latc) a = acon file = {inputfilename} [R]ad/nuc = nc ( nct ) [M]iller = ( h k l ) [S]ection = nz1 nz2 nz3; top= nt; rclc=xxr; atoms= ncta (nct) sph = xsph ysph zsph rmin rmax [C]hstruct = nr layers: nr1 nr2 nr3 ... [V]iew = tt pp; rot= rr; mag= fm; per= fp; foc= nf [G]raphics = gm/gd; colr= nb/ np pl; lout= xxl; cnct= nnc; shft= sx sy [X]plot [A]nl [I]nput [O]utput stac[K] [N]ew >cl[U]str [P]arm [?]Help [,]Quit ======================================================================= 8 == showing the most important structure and viewing parameters. In this menu the line starting with "[L]attice ..." gives the structure title "lattice", the lattice code number latc, and the global lattice scaling constant acon, see Sec. 6.2.1. " file = " gives the name of the latest input file (enclosed by "{...}") read by balsac or shows "{}" if no input file has been used so far. "[R]ad/nuc ..." lists the number of lattice basis vectors, nc, and the total number of inequivalent atoms, nct, with nct > nc if layer restructuring with additional layer basis vectors is chosen, see Secs. 6.2.2, 6.2.5. "[M]iller ..." shows the Miller indices (h k l) describing the lattice plane direction. The indices shown as "(h k l)" are defined with respect to the reciprocal Bravais lattice. For cubic lattices Miller index values are also given with respect to the (reciprocal) simple cubic lattice and are shown as "(h k l)c". For hexagonal lattices the 4-index notation is shown as "l m n q", see Sec. 6.2.3. "[S]ection ..." shows the size of the lattice section. The section contains all atoms of a rectangular block with base area of length nz1*R1' and width nz2*R2'*sin(R1',R2') which is nz3 layers high. The number nt gives the layer index of the first layer, see Sec. 6.2.4. Parameter xxr reads "on" or "off" depending on whether atom coordinates have to be recalculated for a subsequent plot (which may take some time). Parameter ncta (nct) gives the number of atoms included in the lattice section if atom-by-atom display mode was selected. In layer-by-layer mode ncta (nct) equals the number of atoms of the layer plotted/listed last. While the nct value (in brackets) denotes always the true total number of atoms determined for the lattice section irrespective of internal constraints the ncta value may be smaller. This occurs if the total number of atoms determined for the lattice section exceeds the internal maximum namax (= 2001 for DOS, = 8000 for Unix versions). Then ncta is set equal to nmax and only nmax atoms are plotted/listed resulting in an incomplete lattice section. Note that internal storing of atoms coordinates is different in the atom-by-atom and the layer-by-layer mode larger lattice sections can be visualized with the layer-by-layer display option. If the lattice section is further confined by a spherical shell (see Sec. 6.2.4) then the additional line sph = xsph ysph zsph rmin rmax lists the center coordinates (xsph, ysph, zsph) and the inner and outer radii rmin, rmax of the shell. "[C]hstruct ..." relates to restructuring of section layers where nr gives the number of restructured layers while nr1, nr2,... are the respective layer indices. For nr = 0 no layer restructuring is defined, see Sec. 6.2.5. "[V]iew ..." defines the viewing geometry used in plots. Here tt, pp, rr give the viewing angles theta, phi and the rotation angle rr while the plot magnification is given by fm. The perspective geometry is defined using a distance factor fp where fp = 0 means parallel projection and fp > 0 central projection. Parameter nf refers to the focus used in central projection, see Secs. 6.2.6, 5.1. For nf = 0 the focus coincides with the section center (default focus), = -1 the focus is given in absolute cartesian coordinates, > 0 the focus coincides with the center of atom nf. "[G]raphics ..." shows the basic graphics parameters used in plots, see Sec. 6.2.7. Parameter gm defines the display mode where gm = "A" refers to atom-by-atom display mode, = "L" refers to layer-by-layer display mode, = "C" refers to cell-by-cell display mode (stacking of elementary cells). Parameter gd defines the graphical representation of atoms in plots with gd = "Nx" for no plotting/listing (for testing only), = "Lx" for coordinate listing, = "Px" for atoms shown as points, = "Cx" for atoms shown as circles, = "Ax" for atoms shown as filled circles (areas), = "Rx" for atoms shown as red/blue stereo circles, = "Hx" for atoms shown as hard-shaded balls, = "Fx" for atoms shown as fuzzy-shaded balls, = "Dx" for atoms shown as dither-shaded balls, = "Gx" for atoms shown as glossy-shaded balls. The lower case character in gd refers to stereo duplication in plots where x = "m" for mono views with one picture on the screen, = "s" for stereo views showing two slightly different pictures of the structure on the screen, see Sec. 6.2.7. Parameter nb denotes the color index of the color used to paint the background in plots while np gives the starting value of the color palette used to paint atoms. Parameter pl refers to painting and labelling of atoms where pl = "E-" paints atoms of different elements differently, no labels, = "EE" paints atoms of different elements differently, element labels, = "EN" paints atoms of different elements differently, atom number labels, = "L-" paints atoms of different layers differently, no labels, = "LE" paints atoms of different layers differently, element labels, = "LN" paints atoms of different layers differently, atom number labels. Parameter xxl refers to the plot layout and reads "off" or any combination of the four characters "T", "B", "F", "-" where "T" shows if a title line is included, "B" shows if basis vectors are sketched in the plot, "F" shows if the lattice section is enclosed by a rectangular wire frame, "-" is used only as a filling character. Parameter nnc gives the number of constraints used to define links between atoms (selecting pairs of atoms to be connected by straight lines or cylindrical sticks visualizing bonds, see Sec. 6.2.7. The shift quantities sx, sy (given in pixel units) define a shift of the plot origin with respect to the default origin (center of screen), see Sec. 6.2.7. "[X]plot ... " at the bottom of the menu lists various options available with the menu. The end of this line reads " ... [?]Help [?,]Quit" if the on-line help is available inside BALSAC (default), see Sec. 3.3.3, " ... [,]esc" if the on-line help is NOT available inside BALSAC, " ... (teach) [%,]Quit" if BALSAC is in teach mode, see Sec. 3.3.9. From the main option menu of BALSAC/LATTICE the user selects an option by pressing any of the character keys shown in square brackets "[]" (lower and upper case input is accepted) or using the mouse, see Sec. 5.5, 3.3.8. Then BALSAC * moves to the appropriate submenu (options [L], [R], [M], [S], [C], [V], [G], [A], [O], [K], [P]), * generates a plot or coordinate listing (option [X]), * starts the LATTICE session from scratch deleting all present structure data (option [N], to be confirmed), * restarts the LATTICE session with a structure input file (option [I], file name prompted), * moves to a BALSAC/CLUSTER session with/without the present structure being transferred (option [U], to be confirmed), or * quits the BALSAC session (option [,], to be confirmed). There are two hidden options, [Y], [E], in the main option menu which are meant for BALSAC/LATTICE batch runs with structure input files, see Sec. 6.4.1 and below. Option [Y] calculates coordinates of all atoms of a given lattice section without plotting or listing allowing to create fast structure file output in batch runs. Option [E] only refreshes the main option menu allowing to switch to interactive mode in a batch run. If BALSAC/LATTICE is started from scratch in interactive mode all parameters of options [L], [M], [S], [V], [G] have to be defined before the main option menu shows. If BALSAC/LATTICE is started with a structure input file a fixed sequence of (up to 48) main options can be included in the file and is executed accordingly (batch run mode). This allows you to run BALSAC/LATTICE without manual interference, see Sec. 6.4.1. The option keys are defined in the input file by ASCII characters identical to those used in the main option menu or by code numbers (as used in BALSAC (version 1.x)). The following table lists all available main menu options with their key character and code number to be used in batch runs, see Secs. 6.4.1/2. --------------------------------------------------------- main option ASCII code code number --------------------------------------------------------- Lattice definition "L" 1 Radii / nuclear charge option "R" 2 Miller index definition "M" 3 Section definition "S" 4 Change layer structure "C" 5 View option "V" 6 Graphics option "G" 7 Output on structure file "O" 8 Execute (plot/list) "X" 9 New structure from scratch "N" 10 Input of structure file "I" 11 Refresh menu /interactive mode "E" 12 Transfer to CLUSTER (exit) "U" 13 ( -> 0) Analyze lattice section "A" 14 Basic parameter option "P" 15 File stack option "K" 16 Define atoms without plotting "Y" 17 Finish BALSAC/LATTICE run "," 0 --------------------------------------------------------- next, previous Section / Table of Contents / Index