next, previous Section / Table of Contents / Index [,] selected from the BALSAC/LATTICE 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.lat' after which BALSAC finishes. The (LATUSE format) file 'balsac.lat' can be used as input to a subsequent BALSAC run, see Secs. 6.1, 6.2. > [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/LATTICE 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 (LATUSE format) safety backup file 'balsac.svl'. This allows you to resume a previous BALSAC/LATTICE session exactly at the point where it was finished, see Secs. 6.1, 6.2. File 'balsac.svl' will be updated with every session exit or transfer, see below, or whenever an external input file is loaded in a BALSAC/LATTICE 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/LATTICE main option menu. Note that if BALSAC runs in batch mode the exit option (option flag "," in the input file) does not include the exit prompt (submenu F) but acts as if option [Q] were selected above. Thus, the safety backup file 'balsac.svl' will always be created whereas no quicksave file output is possible. [U] selected from the BALSAC/LATTICE main option menu allows you to transfer to the BALSAC/CLUSTER part starting a CLUSTER session from scratch or passing all structure/graphics data of the previous LATTICE session to CLUSTER. The transfer option menu U reads =================================================================== Confirm CLUSTER transfer: [U]scratch [P]ass atoms [?,]esc ============================================================= 36 == > [U] selected from submenu U moves BALSAC to the initial BALSAC/CLUSTER startup menu, see Sec. 6.3 allowing you to start the session interactively, with an external structure input file (PLOT3D format), to return to BALSAC/LATTICE, or to quit altogether. > [P] selected from submenu U saves all structure data in a PLOT3D format transfer file 'balsac.trp' and starts the initial buildup sequence of the CLUSTER session with input taken from this file. This is concluded by showing the main option menu accepting interactive input, see Sec. 6.3.0. Here the present lattice section will be interpreted as a fictitious cluster (without periodicity) whose structure may be changed after transfer inside the BALSAC/CLUSTER session with the structure option, see Sec. 6.3.2. The set of atoms of a lattice section inside BALSAC/LATTICE may be incomplete. This can happen either in layer-by-layer display mode (calculating only atoms of one layer at a time), see Sec. 6.2.7, or if the execute option [X] (calculating section atoms) has not yet been used. In this case, trying to pass atom data to CLUSTER issues a warning ========================================================================= WARNING : structure incomplete, layer-by-layer display (?) ( nct atoms) Transfer: [W]ithout [I]ncomplete [?,]esc =================================================================== 37 == where nct gives the number of atoms available at present (nct = 0 if the execute option has not been used so far). This allows you to - transfer to CLUSTER without structure data (select [W]) which is analogous to option [U] above, - pass the incomplete atom set to CLUSTER (select [I],only for nct > 0), or - return to the BALSAC/LATTICE main option menu (select [,]). > [,] selected from submenu U returns to the BALSAC/LATTICE main option menu. next, previous Section / Table of Contents / Index