next, previous Section / Table of Contents / Index [,] selected from the BALSAC/CLUSTER main option menu allows you to finish the session with or without saving the present structure and graphics data on a safety backup file. The finish menu F reads Confirm exit: [Q]uit [E]nd(save) [B]ackup(fbu) [?,]esc asking you to confirm exit or to set the safety backup flag whose present value is shown in the menu by fbu (reading "on" or "off"). > [Q] selected from submenu F closes any open output file and BALSAC finishes returning to the DOS or Unix command line. > [E] selected from submenu F stores all structural/graphics parameters of the present session on quicksave file 'balsac.plt' after which BALSAC finishes. The (PLOT3D format) file 'balsac.plt' can be used as input to a subsequent BALSAC run, see Secs. 6.1, 6.3. > [B] selected from submenu F allows you to switch the safety backup flag fbu between "on" (default) and "off". For fbu = "on" any exit from a BALSAC/CLUSTER session (both options [Q] and [E]) is preceded by saving the present structure/graphics data including a complete copy of the initialization file in the (PLOT3D format) safety backup file 'balsac.svc'. This allows you to resume a previous BALSAC/CLUSTER session exactly at the point where it was finished, see Secs. 6.1, 6.3. File 'balsac.svc' will be updated with every session exit or transfer, see below, or whenever an external input file is loaded in a BALSAC/CLUSTER session. Thus, it represents always the latest state of a session. For fbu = "off" no safety backup will be performed. > [,] selected from submenu F returns to the BALSAC/CLUSTER main option menu. [L] selected from the BALSAC/CLUSTER main option menu allows you to transfer to the BALSAC/LATTICE part starting a LATTICE session from scratch or passing all structure/graphics data of the previous CLUSTER session to LATTICE. The transfer option menu L reads ====================================================================== Confirm LATTICE transfer: [L]scratch [P]ass atoms (+[C]ell) [?,]esc ================================================================ 4 == > [L] selected from submenu L moves BALSAC to the initial BALSAC/LATTICE startup menu, see Sec. 6.2 allowing you to start the session interactively, with an external structure input file (LATUSE format), to return to BALSAC/CLUSTER, or to quit altogether. > [P] selected from submenu L saves all structure data in a LATUSE format transfer file 'balsac.trl' and starts the initial buildup sequence of the LATTICE session with input taken from this file. This is concluded by showing the main option menu accepting interactive input, see Sec. 6.2.0. Here the atoms of the cluster are assumed to form the elementary cell of an orthorhombic lattice where the lattice periodicity (as well as the atom basis) may be changed after transfer inside the BALSAC/LATTICE session with the lattice update option, see Sec. The total number of cluster atoms, nct, may exceed the maximum number nbmax of lattice basis vectors that can be handled in a BALSAC/LATTICE session (nbmax = 201 at present). In this case, trying to pass atom data to LATTICE issues a warning =========================================================== WARNING : structure incomplete, (NTOT = nct > nbmax atoms) Transfer: [W]ithout [I]ncomplete [?,]esc ===================================================== 53 == where nct gives the number of cluster atoms. This allows you to - transfer to LATTICE without structure data (select [W]) which is analogous to option [L] above, - pass an incomplete atom set of nbmax atoms as a crystallographic unit cell to LATTICE (select [I]), or - return to the BALSAC/CLUSTER main option menu (select [,]). > [C] selected from submenu L is identical in its action to option [P]. However, the atoms of the cluster are assumed to form the elementary cell of a lattice whose periodicity was chosen in a LATTICE session immediately before the present CLUSTER session. Note that this option is available ONLY in CLUSTER sessions where atoms have been passed from a LATTICE session, see Secs. 6.2.9, 6.2.13. Further, the elementary cell origin may be shifted by the transfer depending on Miller indices and display mode chosen in the previous LATTICE session (Miller indices (0 0 1) and cell-by-cell display mode are suggested). > [,] selected from submenu L returns to the BALSAC/CLUSTER main option menu. next, previous Section / Table of Contents / Index