6.4.11.1. LISTING OF THE DEFAULT HELP FILE

next, previous Section / Table of Contents / Index The following listing shows all help messages of the default help file provided as 'balsac2.hlp' with the BALSAC system. 1346 89 Start LATTICE session for periodic lattices in interactive mode or 1 1 with input file. 1 1 Start CLUSTER session for clusters/molecules in interactive mode or 1 2 with input file. 1 2 Turn on/off option menu input with mouse. If turned off, press [x] to 1 3 select option (DOS and Unix). If turned on (DOS), point at [x] and 1 3 L-click or press [x]. If turned on (Unix), select from menu window, 1 3 no keyboard input available. 1 3 Turn on/off teach option. If turned on all option keys have to be 1 4 selected twice where after the first selection a help text shows. This 1 4 is slow but useful for learning new BALSAC features. 1 4 Build a cluster/molecule interactively. Requires atom coordinates, 2 1 viewing geometry, and graphics information (prompted interactively). 2 1 Resume a CLUSTER session with input from file 'balsac.plt' created 2 2 with the quick save option. 2 2 Resume the previous CLUSTER session with input from file 'balsac.svc' 2 3 created by the automatic safety backup. 2 3 Start a CLUSTER session with input from a structure file created 2 4 before (in a previous CLUSTER session or externally). The file name 2 4 will be prompted. 2 4 Move to the LATTICE session for periodic lattices. 2 5 Confirm interactive CLUSTER session from scratch. 3 1 All present structure data will be saved on file 'balsac.svc'. 3 1 Save all CLUSTER structure data on file 'balsac.trl' and start a 4 1 LATTICE session using 'balsac.trl' for input. The cluster forms the 4 1 lattice basis and fictitious orthorhombic lattice vectors are used to 4 1 build the lattice. All present structure data will also be saved on 4 1 file 'balsac.svc'. 4 1 Move to a LATTICE session. All present structure data will be saved 4 2 on file 'balsac.svc'. 4 2 Save all CLUSTER structure data on file 'balsac.trl' and start a 4 3 LATTICE session using 'balsac.trl' for input. The cluster forms the 4 3 lattice basis and lattice vectors of the previous LATTICE session are 4 3 used to build the lattice. All present structure data will also be 4 3 saved on file 'balsac.svc'. 4 3 Define of cluster/molecule by atom coordinates, radii etc. 5 1 Redefine radii and charges; manipulate (translate, copy, rotate, 5 1 include) atoms and groups of atoms; add atoms from external files. 5 1 Define/redefine radii and nuclear charges of all atoms. 5 2 Radii of each atom may be shrunk, expanded, redefined while charges 5 2 can be redefined only. Internal atomic radii are (in Angstroms) : 5 2 H 1/0.435 He 2/1.400 Li 3/1.520 Be 4/1.143 B 5/0.975 C 6/0.655 5 2 N 7/0.750 O 8/0.730 F 9/0.720 Ne10/1.600 Na11/1.858 Mg12/1.605 5 2 Al13/1.432 Si14/1.176 P 15/1.060 S 16/1.020 Cl17/0.990 Ar18/1.900 5 2 K 19/2.262 Ca20/1.976 Sc21/1.655 Ti22/1.476 V 23/1.309 Cr24/1.249 5 2 Mn25/1.350 Fe26/1.241 Co27/1.254 Ni28/1.246 Cu29/1.278 Zn30/1.333 5 2 Ga31/1.350 Ge32/1.225 As33/1.200 Se34/1.160 Br35/1.140 Kr36/2.000 5 2 Rb37/2.470 Sr38/2.151 Y 39/1.824 Zr40/1.616 Nb41/1.432 Mo42/1.363 5 2 Tc43/1.368 Ru44/1.353 Rh45/1.345 Pd46/1.376 Ag47/1.445 Cd48/1.489 5 2 In49/1.666 Sn50/1.538 Sb51/1.400 Te52/1.360 I 53/1.330 Xe54/2.200 5 2 Cs55/2.633 Ba56/2.171 La57/1.873 Ce58/1.824 Pr59/1.836 Nd60/1.830 5 2 Pm61/1.809 Sm62/1.804 Eu63/1.984 Gd64/1.818 Tb65/1.801 Dy66/1.795 5 2 Ho67/1.789 Er68/1.779 Tm69/1.769 Yb70/1.940 Lu71/1.752 Hf72/1.597 5 2 Ta73/1.428 W 74/1.371 Re75/1.380 Os76/1.368 Ir77/1.357 Pt78/1.387 5 2 Au79/1.442 Hg80/1.503 Tl81/1.728 Pb82/1.750 Bi83/1.460 Po84/1.460 5 2 At85/1.450 Rn86/1.430 Fr87/2.500 Ra88/2.140 Ac89/1.878 Th90/1.798 5 2 Pa91/1.609 U 92/1.568 93-100/1.0000 5 2 Define viewing parameters (direction, perspective, magnification). 5 3 Parameters are used for graphics output of the cluster/molecule. 5 3 Define graphics parameters (display mode, colors, layout, links). 5 4 Output structure data on external files for later use. 5 5 PLOT3D, LATUSE, (color) PostScript, SCHAKAL formats are available. 5 5 Display (list) cluster/molecule with given option parameters. 5 6 Display may be interrupted by pressing [blank] or L-click (press [C] 5 6 or L-click to continue, press [/] to continue in single atom mode, 5 6 press [R] or R-click to stop plotting). After a plot is finished 5 6 graphic analysis is possible (select [Q]). Move to main option menu 5 6 in text mode by [,] or R-click. 5 6 Start interactive CLUSTER session from scratch (to be confirmed). 5 7 All present structure data will be saved on file 'balsac.svc'. 5 7 Restart CLUSTER session with external input file (name is prompted). 5 8 All present structure data will be saved on file 'balsac.svc'. 5 8 Transfer to LATTICE session (to be confirmed). 5 9 Structure/graphics data may be transferred (using file 'balsac.trl'). 5 9 All present structure data will be saved on file 'balsac.svc'. 5 9 Numerical analysis of the cluster/molecule and selected atoms. 5 10 The graphic counter part is available after plotting is finished 5 10 (select [Q] for mouse/keyboard analysis). 5 10 Redefine basic control and graphics parameters. Caution! 5 11 Parameters concern screen mode and color definitions, (stereo) viewing 5 11 and stereo, mouse, help, etc. Be sure you know what you are doing! 5 11 Restart CLUSTER session with input file 'balsac.plt' (after confirm). 5 12 All present structure data will be saved on file 'balsac.svc'. 5 12 Move to stack option to load/save structure data from stack files. 5 13 Define/change structure title. 5 14 Build a lattice section interactively. Requires lattice type, 6 1 net plane orientation (Miller indices), crystal section size, 6 1 viewing geometry, and graphics information (prompted interactively). 6 1 Resume a LATTICE session with input from file 'balsac.lat' created 6 2 with the quick save option. 6 2 Resume the previous LATTICE session with input from file 'balsac.svl' 6 3 created by the automatic safety backup. 6 3 Start a LATTICE session with input from a structure file created 6 4 before (in a previous LATTICE session or externally). The file name 6 4 will be prompted. 6 4 Move to CLUSTER session for clusters/molecules. 6 5 Confirm interactive LATTICE session from scratch. 7 1 All present structure data will be saved on file 'balsac.svl'. 7 1 Define lattice by lattice vectors, basis, and lattice constant. 8 1 Common lattices are predefined and may be selected by codes. 8 1 Define/redefine radii and nuclear charges of all atoms. 8 2 Radii of each symmetry inequivalent atom may be shrunk, expanded, 8 2 redefined while charges can be redefined only. Internal atomic radii 8 2 are (in Angstroms) : 8 2 H 1/0.435 He 2/1.400 Li 3/1.520 Be 4/1.143 B 5/0.975 C 6/0.655 8 2 N 7/0.750 O 8/0.730 F 9/0.720 Ne10/1.600 Na11/1.858 Mg12/1.605 8 2 Al13/1.432 Si14/1.176 P 15/1.060 S 16/1.020 Cl17/0.990 Ar18/1.900 8 2 K 19/2.262 Ca20/1.976 Sc21/1.655 Ti22/1.476 V 23/1.309 Cr24/1.249 8 2 Mn25/1.350 Fe26/1.241 Co27/1.254 Ni28/1.246 Cu29/1.278 Zn30/1.333 8 2 Ga31/1.350 Ge32/1.225 As33/1.200 Se34/1.160 Br35/1.140 Kr36/2.000 8 2 Rb37/2.470 Sr38/2.151 Y 39/1.824 Zr40/1.616 Nb41/1.432 Mo42/1.363 8 2 Tc43/1.368 Ru44/1.353 Rh45/1.345 Pd46/1.376 Ag47/1.445 Cd48/1.489 8 2 In49/1.666 Sn50/1.538 Sb51/1.400 Te52/1.360 I 53/1.330 Xe54/2.200 8 2 Cs55/2.633 Ba56/2.171 La57/1.873 Ce58/1.824 Pr59/1.836 Nd60/1.830 8 2 Pm61/1.809 Sm62/1.804 Eu63/1.984 Gd64/1.818 Tb65/1.801 Dy66/1.795 8 2 Ho67/1.789 Er68/1.779 Tm69/1.769 Yb70/1.940 Lu71/1.752 Hf72/1.597 8 2 Ta73/1.428 W 74/1.371 Re75/1.380 Os76/1.368 Ir77/1.357 Pt78/1.387 8 2 Au79/1.442 Hg80/1.503 Tl81/1.728 Pb82/1.750 Bi83/1.460 Po84/1.460 8 2 At85/1.450 Rn86/1.430 Fr87/2.500 Ra88/2.140 Ac89/1.878 Th90/1.798 8 2 Pa91/1.609 U 92/1.568 93-100/1.0000 8 2 Define/redefine Miller indices for net plane stacking. 8 3 Net plane stacking is used to build the lattice section. Both cubic 8 3 and Bravais definitions (for extended cubic lattices) and 4-index 8 3 notations (for hexagonal lattices) are available (select index type 8 3 with lattice definition). 8 3 Select size and shape of a lattice block to be displayed. 8 4 The block is defined by layer sections of N1 x N2 atoms where 8 4 N3 layers are stacked. The block has rectangular shape which can be 8 4 further confined by spherical boundaries. 8 4 Change the structure of selected layers in the lattice section. 8 5 Restructuring includes relaxation, reconstruction, or complete 8 5 layer rebuilding. 8 5 Define viewing parameters (direction, perspective, magnification). 8 6 Parameters are used for graphics output of the lattice section. 8 6 Define graphics parameters (display mode, colors, layout, links). 8 7 Output structure data on external files for later use. 8 8 LATUSE, PLOT3D, (color) PostScript, SARCH, SCHAKAL formats are 8 8 available. 8 8 Display (list) lattice section with given option parameters. 8 9 Display may be interrupted by pressing [blank] or L-click (press [C] 8 9 or L-click to continue, press [/] to continue in single atom mode, 8 9 press [R] or R-click to stop plotting). After a plot is finished 8 9 graphic analysis is possible (select [Q]). Move to main option menu 8 9 in text mode by [,] or R-click. 8 9 Start interactive LATTICE session from scratch (to be confirmed). 8 10 All present structure data will be saved on file 'balsac.svl'. 8 10 Restart LATTICE session with external input file (name is prompted). 8 11 All present structure data will be saved on file 'balsac.svl'. 8 11 Refresh menu display. Meaningful in batch mode only. 8 12 Transfer to CLUSTER session (to be confirmed). 8 13 Structure/graphics data may be transferred (using file 'balsac.trp'). 8 13 All present structure data will be saved on file 'balsac.svl'. 8 13 Numerical analysis of lattice section and selected atom centers. 8 14 The graphic counter part is available after plotting is finished 8 14 (select [Q] for mouse/keyboard analysis). 8 14 Redefine basic control and graphics parameters. Caution! 8 15 Parameters concern screen mode and color definitions, (stereo) viewing 8 15 and stereo, mouse, help, etc. Be sure you know what you are doing! 8 15 Move to stack option to load/save structure data from stack files. 8 16 Calculate atom coordinates and return to main menu (batch mode use). 8 17 Change definitions of radii and nuclear charges of all atoms. 9 1 Radii (all, selected elements, selected atoms) may be shrunk, 9 1 expanded, redefined while charges can be redefined only. Internal 9 1 atomic radii are (in Angstroms) : 9 1 H 1/0.435 He 2/1.400 Li 3/1.520 Be 4/1.143 B 5/0.975 C 6/0.655 9 1 N 7/0.750 O 8/0.730 F 9/0.720 Ne10/1.600 Na11/1.858 Mg12/1.605 9 1 Al13/1.432 Si14/1.176 P 15/1.060 S 16/1.020 Cl17/0.990 Ar18/1.900 9 1 K 19/2.262 Ca20/1.976 Sc21/1.655 Ti22/1.476 V 23/1.309 Cr24/1.249 9 1 Mn25/1.350 Fe26/1.241 Co27/1.254 Ni28/1.246 Cu29/1.278 Zn30/1.333 9 1 Ga31/1.350 Ge32/1.225 As33/1.200 Se34/1.160 Br35/1.140 Kr36/2.000 9 1 Rb37/2.470 Sr38/2.151 Y 39/1.824 Zr40/1.616 Nb41/1.432 Mo42/1.363 9 1 Tc43/1.368 Ru44/1.353 Rh45/1.345 Pd46/1.376 Ag47/1.445 Cd48/1.489 9 1 In49/1.666 Sn50/1.538 Sb51/1.400 Te52/1.360 I 53/1.330 Xe54/2.200 9 1 Cs55/2.633 Ba56/2.171 La57/1.873 Ce58/1.824 Pr59/1.836 Nd60/1.830 9 1 Pm61/1.809 Sm62/1.804 Eu63/1.984 Gd64/1.818 Tb65/1.801 Dy66/1.795 9 1 Ho67/1.789 Er68/1.779 Tm69/1.769 Yb70/1.940 Lu71/1.752 Hf72/1.597 9 1 Ta73/1.428 W 74/1.371 Re75/1.380 Os76/1.368 Ir77/1.357 Pt78/1.387 9 1 Au79/1.442 Hg80/1.503 Tl81/1.728 Pb82/1.750 Bi83/1.460 Po84/1.460 9 1 At85/1.450 Rn86/1.430 Fr87/2.500 Ra88/2.140 Ac89/1.878 Th90/1.798 9 1 Pa91/1.609 U 92/1.568 93-100/1.0000 9 1 Manipulate selected atoms (add, hide, unhide, copy, translate). 9 2 Manipulate selected groups of atoms (define, add, hide, unhide, 9 3 copy, translate, rotate, expand, list). 9 3 Read atoms from an external file (PLOT3D format, filename is 9 4 prompted). Include selected atoms or complete set from the file. 9 4 Graphics information of the external file cannot be included. 9 4 List all or selected atoms (coordinates, radii, charges, visibility) 9 5 of the cluster/molecule. 9 5 Change the title of the cluster/molecule. 9 6 List last (up to 10) lines of graphic analysis output. 9 7 Impose symmetry constraints on structure. The cluster/molecule is 9 8 checked for symmetry elements (rotation axes, mirror planes, 9 8 inversion) and completed by additional atoms if needed. 9 8 Display (list) cluster/molecule with given option parameters. 9 9 Display may be interrupted by pressing [blank] or L-click (press [C] 9 9 or L-click to continue, press [/] to continue in single atom mode, 9 9 press [R] or R-click to stop plotting). After a plot is finished 9 9 graphic analysis is possible (select [Q]). Move to main option menu 9 9 in text mode by [,] or R-click. 9 9 Redefine all atom radii (Warning: Large systems may require lots of 10 1 manual input). 10 1 Redefine radii of all atoms of the same element (nuclear charge). 10 2 Redefine radius of a selected atom. Atom number is obtained from 10 3 a listing of the cluster/molecule (analysis option) or with the 10 3 graphic analysis. 10 3 Rescale radii of all atoms of the cluster/molecule to obtain maximum 10 4 sphere packing. 10 4 Redefine charges of all atoms of the cluster/molecule. (Warning: Large 10 5 systems may require lots of manual input). 10 5 Redefine charge of a selected atom. Atom number is obtained from 10 6 a listing of the cluster/molecule (analysis option) or with the 10 6 graphic analysis.. 10 6 List last (up to 10) lines of graphic analysis output. 10 7 List table of element names and nuclear charges. 10 8 Display (list) lattice section with given option parameters. 10 9 Display may be interrupted by pressing [blank] or L-click (press [C] 10 9 or L-click to continue, press [/] to continue in single atom mode, 10 9 press [R] or R-click to stop plotting). After a plot is finished 10 9 graphic analysis is possible (select [Q]). Move to main option menu 10 9 in text mode by [,] or R-click. 10 9 Redefine all atom radii (Warning: Large systems may require lots of 11 1 manual input). 11 1 Rescale all atom radii by a common factor. 11 2 Redefine radii of all atoms of the same element (nuclear charge). 12 1 Rescale radii of all atoms of the same element (nuclear charge) by a 12 2 common factor. 12 2 Redefine radius of a selected atom. Atom number is obtained from 13 1 listing of the cluster/molecule (analysis option) or with the graphic 13 1 analysis. 13 1 Rescale radius of a selected atom by a factor. Atom number is 13 2 obtained from listing of the cluster/molecule (analysis option) or 13 2 with the graphic analysis. 13 2 List all atoms (visible and invisible) of the cluster/molecule. 14 1 Coinciding atoms will be marked. Warning: may be lots of output! 14 1 List only visible atoms of the cluster/molecule. Warning: may be 14 2 lots of output! 14 2 List only invisible atoms of the cluster/molecule. Warning: may be 14 3 lots of output! 14 3 Add atom to cluster/molecule (cartesian coordinates): 15 1 x, y, z, atom radius, nuclear charge required. 15 1 Hide atoms of the cluster/molecule (atom number prompted, hide has 15 2 to be confirmed,). Hidden atoms may be unhidden (option [U]). 15 2 Translate selected atom (requires shift vector). Atom number is 15 3 obtained from listing of the cluster/molecule (analysis option) or 15 3 with the graphic analysis. 15 3 Copy selected atom (requires shift vector). Atom number is obtained 15 4 from listing of the cluster/molecule (analysis option) or with the 15 4 graphic analysis. 15 4 Make all previously hidden atoms visible. 15 5 Shift all atoms rigidly so that atom nc (or (x,y,z) ) becomes the new 15 6 coordinate origin. 15 6 Turn on/off the sequential flag. If flag is "on" translate/copy may be 15 7 repeated with identical parameters for iterative action. 15 7 Remove all hidden atoms from the cluster/molecule. ATTENTION: this 15 8 is final, no confirm prompt! 15 8 Add atom to cluster/molecule (internal coordinates): atom 15 9 numbers n0 (for distance), n1 (n1-n0 forms axis for theta), n3 (sets 15 9 rotation angle phi), distance, theta, phi, atom radius, nuclear charge 15 9 required. 15 9 Modify selected atom. Complete definition (x,y,z,rad,nuc) of the 15 10 existing atom will be overwritten with its visibility flag set to "T" 15 10 (visible). 15 10 Display (list) cluster/molecule with given option parameters. 15 11 Display may be interrupted by pressing [blank] or L-click (press [C] 15 11 or L-click to continue, press [/] to continue in single atom mode, 15 11 press [R] or R-click to stop plotting). After a plot is finished 15 11 graphic analysis is possible (select [Q]). Move to main option menu 15 11 in text mode by [,] or R-click. 15 11 Hide atom, [,] ignores hiding. 16 1 Translate/copy is repeated with identical parameters starting from 17 1 the atom modified/generated last. 17 1 Define group of atoms, add to or remove atoms from group. Atom 18 1 numbers are obtained with the text or graphic analysis option. 18 1 Hide group of atoms of the cluster (hide to be confirmed). Hidden 18 2 atoms may be unhidden (option [U]). 18 2 Translate all atoms of a group (requires shift vector). The group 18 3 definition remains valid with shifted atoms. 18 3 Copy all atoms of a group (requires shift vector). The original group 18 4 definition remains valid. 18 4 Rotate all atoms of a group (requires origin coordinates, rotation 18 5 axis, angle). The original group definition remains valid with rotated 18 5 atoms. 18 5 Rotate all atoms of a group and add rotated group to structure 18 6 (requires origin coordinates, rotation axis, angle). The original 18 6 group definition remains valid. 18 6 Expand/compress all atoms of a group (requires origin, stretching 18 7 factor q >1 for expansion, <1 for compression). The original group 18 7 definition remains valid with modified coordinates. 18 7 List all atoms of the present group. 18 8 Assign the same nuclear charge to all atoms of a group. 18 9 Turn on/off sequential flag. If flag is "on" translate/copy/rotate/ 18 10 expand/mirror may be repeated with identical parameters to allow 18 10 iterative action where the group definition refers to the group 18 10 modified or generated last. 18 10 Save all atoms of a group to separate file (PLOT3D format). File name 18 11 is prompted. Saved atoms remain in cluster/molecule 18 11 Move all atoms of a group to separate file (PLOT3D format). File name 18 12 is prompted. Saved atoms will be hidden. 18 12 Expand/compress all atoms of a group and add expanded group to 18 13 structure (requires origin, stretching factor q >1 for expansion, 18 13 <1 for compression). The original group definition remains valid with 18 13 original coordinates. 18 13 Mirror all atoms of a group (requires origin and normal vector of the 18 14 mirror plane). The original group definition remains valid. 18 14 Mirror all atoms of a group and add mirrored group to structure 18 15 (requires origin and normal vector of mirror plane). The original 18 15 group definition remains valid with original coordinates. 18 15 Unhide group of atoms of the cluster (to be confirmed). 18 16 Display (list) cluster/molecule with given option parameters. 18 17 Display may be interrupted by pressing [blank] or L-click (press [C] 18 17 or L-click to continue, press [/] to continue in single atom mode, 18 17 press [R] or R-click to stop plotting). After a plot is finished 18 17 graphic analysis is possible (select [Q]). Move to main option menu 18 17 in text mode by [,] or R-click. 18 17 Define group from scratch. Atom numbers are obtained with the text 19 1 or graphic analysis. 19 1 Add atom(s) to existing group definition. Atom numbers are obtained 19 2 with the text or graphic analysis. 19 2 Remove atom(s) from existing group definition. Atom numbers are 19 3 obtained with the text or graphic analysis. 19 3 Confirm to hide all atoms of the group. Group definition will not be 20 1 lost. 20 1 Confirm to unhide all atoms of the group. 20 2 Operation (translate/copy/rotate/expand/mirror) is repeated with 21 1 identical parameters starting from the group modified/generated last. 21 1 Increase polar view angle theta by dtheta and replot. 22 1 The polar view angle theta is taken with respect to the surface 22 1 normal or z axis. 22 1 Decrease polar view angle theta by dtheta and replot. 22 2 The polar view angle theta is taken with respect to the surface 22 2 normal or z axis. 22 2 Decrease azimuthal view angle phi by dphi and replot. 22 3 The azimuthal view angle phi is taken with respect to the surface 22 3 normal or z axis. 22 3 Increase azimuthal view angle phi by dphi and replot. 22 4 The azimuthal view angle phi is taken with respect to the surface 22 4 normal or z axis. 22 4 Rotate plot on screen to the right (by drot) and replot. 22 5 Rotate plot on screen to the left (by drot) and replot. 22 6 Increase perspective distance persp (multiply by dpersp) and replot. 22 7 The distance of the viewer is set at persp * section diameter. 22 7 NOTE that for perspective values 0 < persp < 1 the viewing geometry 22 7 may be strongly distorted and some atoms may not show. 22 7 Decrease perspective distance persp (divide by dpersp) and replot. 22 8 The distance of the viewer is set at persp * section diameter. 22 8 NOTE that for perspective values 0 < persp < 1 the viewing geometry 22 8 may be strongly distorted and some atoms may not show. 22 8 Decrease plot magnification magnf (divide by dmagnf) and replot. 22 9 Increase plot magnification magnf (multiply by dmagnf) and replot. 22 10 Refresh plot with present parameter values. 22 11 Useful if plot details are obscured by analysis lines or plot was 22 11 finished incomplete. 22 11 Graphic analysis with mouse/keyboard pointer (graphics only). 22 12 The pointer may be moved with cursor keys (up, down, left,right) by 22 12 incremental steps ([+] increases, [-] decreases step size). 22 12 Press [enter] or L-click to select, press [X] or R-click to evaluate, 22 12 press [M] or R-click again to return to analysis menu, press [,] to 22 12 move to main graphics menu. 22 12 Load new lattice section from file stack (stack position prompted). 22 13 All present structure data will be saved on file 'balsac.svl'. 22 13 Save present lattice section on file stack. 22 14 The stack save position may be changed inside the stack option. 22 14 Transfer lattice section to CLUSTER part and move to CLUSTER session. 22 15 All present structure data will be saved on file 'balsac.svl'. 22 15 Access options of main menu (one-line form) in graphics mode. 22 16 X.11, UNIX ONLY: Export present plot image for later retrieval. 22 17 Only one picture may be exported. If the graphics window is closed 22 17 the exported picture is lost. 22 17 X.11, UNIX ONLY: Import a plot image previously exported inside the 22 18 same graphics window and overwrite present plot. The imported picture 22 18 may yield incorrect graphic analysis results depending on geometry 22 18 changes between export and import. 22 18 View along selected directions x,y,z (internal cartesian coordinates). 22 19 Continuous view changes (directions, size, shift). 22 20 Add complete set of atoms from the add file without prompting. 23 1 Add selected atoms from add file. Each atom is prompted before adding. 23 2 Accept atom to be added from external file, [,] closes file. 24 1 Ignore atom for adding from external file, [,] closes file. 24 2 Store incomplete LATTICE session (one layer only) on file. Select [,] 25 1 to skip atom output. 25 1 Define viewing direction by direction vector (x,y,z, absolute 26 1 coordinates for CLUSTER session) or by Miller indices (h,k,l for 26 1 LATTICE session. Directions may be obtained in the graphic analysis. 26 1 Define viewing direction theta and increment dtheta (for direct plot 26 2 key input). 26 2 Define view direction phi and increment dphi (for direct plot key 26 3 input). 26 3 Define rotation angle rot to rotate plot on screen with increment drot 26 4 (for direct plot key input). 26 4 Define magnification factor mag to magnify plot on screen with 26 5 multiplicative increment dmag (for direct plot key input). 26 5 Define central perspective factor persp (=0 for parallel projection) 26 6 with multiplicative increment dpersp (for direct plot key input). 26 6 NOTE that for perspective values 0 < persp < 1 the viewing geometry 26 6 may be strongly distorted. 26 6 Redefine viewing focus. New focus will coincide with selected atom 26 7 center NC if NC>0 (coordinates X,Y,Z are ignored); NC=0 uses default 26 7 focus (center of structure, coordinates X,Y,Z are ignored); NC=-1 26 7 uses explicit focus coordinates X,Y,Z ( NOTE that for perspective 26 7 values 0 < persp < 1 the viewing geometry may be strongly distorted. 26 7 Combine prompts for view options [T], [P], [R], [M], [Q]. 26 8 List last (up to 10) lines of graphic analysis output. 26 9 Shift complete plot by (nx, ny) pixels. Shifting may be required also 26 10 after a focus change. 26 10 Workbench to adjust all base, paint colors including tones, the color 26 11 palette, and shading angles interactively. Move graphics (mouse) 26 11 pointer with [up,down,left,right,+,-] or moving the mouse. Select new 26 11 values inside respective boxes with [enter] or L-click. Quit workbench 26 11 with [,] or R-click. 26 11 Display (list) cluster/molecule or lattice section with given option 26 12 parameters. Display may be interrupted by pressing [blank] or L-click 26 12 (press [C] or L-click to continue, press [/] to continue in single 26 12 atom mode, press [R] or R-click to stop plotting). After a plot is 26 12 finished graphic analysis is possible (select [Q]). Move to main 26 12 option menu in text mode by [,] or R-click. 26 12 Open output file and save CLUSTER structure/graphics data on 27 1 output file. Output format (PLOT3D, LATUSE, SCHAKAL, 27 1 (color) PostScript format) is prompted. 27 1 Save CLUSTER structure/graphics data on PLOT3D format quicksave 27 2 file 'balsac.plt'. 27 2 Turn on/off init option flag. A flag value "on" saves initialization 27 3 parameters (color settings, etc.) on structure file. This is important 27 3 if specific color assignment have been made in a plot. 27 3 Turn on/off logo flag. A flag value "on" adds a logo "BALSAC plot" to 27 4 every PostScript file output. 27 4 Store CLUSTER structure/graphics data on output file using PLOT3D 28 1 file format. 28 1 Store CLUSTER structure/graphics data on output file using SCHAKAL 28 2 file format. 28 2 Store CLUSTER structure/graphics data on output file using 28 3 gray scale PostScript file format. Number of tones may be prompted. 28 3 Store CLUSTER structure/graphics data on output file using 28 4 color PostScript file format. Number of tones may be prompted. 28 4 Store CLUSTER structure/graphics data on output file using LATUSE 28 5 file format. The cluster/molecule is used as an elementary cell 28 5 definition of a fictitious crystal with orthorhombic periodicity. 28 5 Turn on/off init option flag. A flag value "on" saves initialization 28 6 parameters (color settings, etc.) on structure file. This is important 28 6 if specific color assignment have been made in a plot. 28 6 Turn on/off logo flag. A flag value "on" adds a logo "BALSAC plot" to 28 7 every PostScript file output. 28 7 X.11, Unix only: Store CLUSTER graphics data on output file using raw 28 8 binary (pixel image) file format. This format is for internal use and 28 8 external file conversion only. 28 8 Store CLUSTER structure/graphics data on output file using XYZ file 28 9 format. 28 9 Store CLUSTER structure/graphics data on output file using Brookhaven 28 10 Protein Data Bank (PDB) format. 28 10 Store CLUSTER structure/graphics data on output file using color 28 11 PostScript file format. Combined z+x views with filled circles. 28 11 Store CLUSTER structure/graphics data on output file using color 28 12 PostScript file format. Combined z+x+y views with filled circles. 28 12 Reset display mode (layer-by-layer, atom-by-atom, elementary 29 1 cells). This option is useful only for LATTICE sessions. For CLUSTER 29 1 sessions only atom-by-atom display is available. 29 1 Define atom design (points, circles, balls, (differently) shaded 29 2 balls, or list by coordinates). 29 2 Set/unset stereo duplication. With duplication set to "on" two 29 3 slightly different pictures show on the screen reflecting the views 29 3 of your two eyes yielding a 3-dimensional impression with optical 29 3 stereo glasses or by cross-eyed viewing. Adjustments are possible 29 3 with the parameter option. 29 3 Set background color. Absolute color code values are required, see 29 4 also color table available with the graphics option. 29 4 Set start value of the color palette used for the first atom type 29 5 (element) to be plotted. Subsequent atom types use colors according to 29 5 the palette sequence. A palette value = 0 uses one color only 29 5 (b/w mode). 29 5 Display color table for color inspection/selection. 29 6 Define links between atoms (lines, sticks of different color) using 29 7 distance range and atom charge/number constraints. 29 7 Define plot layout: include title line, basis vectors, wire frame 29 8 about section/cluster, paint/label atoms). 29 8 Workbench to adjust all base, paint colors including tones, the color 29 9 palette, and shading angles interactively. Move graphics (mouse) 29 9 pointer with [up,down,left,right,+,-] or moving the mouse. Select new 29 9 values inside respective boxes with [enter] or L-click. Quit workbench 29 9 with [,] or R-click. 29 9 Display (list) cluster/molecule or lattice section with given option 29 10 parameters. Display may be interrupted by pressing [blank] or L-click 29 10 (press [C] or L-click to continue, press [/] to continue in single 29 10 atom mode, press [R] or R-click to stop plotting). After a plot is 29 10 finished graphic analysis is possible (select [Q]). Move to main 29 10 option menu in text mode by [,] or R-click. 29 10 Get distances between 2 atoms: L-click r1,r2, R-click=result. 30 1 Get angles,distances from 3 atoms: L-click r0,r1,r2, R-click=result. 30 2 Define a group of atoms: L-click r1,r2,.., R-click=finish group def. 30 3 Add atoms to a group: L-click r1,r2,.., R-click=finish group add. 30 4 Remove atoms from a group: L-click r1,r2,.., R-click=finish remove. 30 5 Hide atoms in plots: L-click r1,r2,..; atoms can be unhidden later. 30 6 Get coordinate average of atoms: L-click r1,r2,.., R-click=result. 30 7 Get normal vector of 3 atom plane: L-click r0,r1,r2, R-click=result. 30 8 Connect atoms by links: L-click r1,r2, R-click=def. q1,q2,|r1-r2|. 30 9 All atoms at r1,r2 of charge q1,q2 and distance |r1-r2| will be 30 9 connected by links (lines, sticks) in subsequent plots. 30 9 Get environment shells (distances/membrs): L-click r1, R-click=result. 30 10 Switch line show/save flag: "." shows if flag is set. Then atoms at 30 11 r1,r2,... used in the analyses are connected by white lines. The lines 30 11 will show as arrows in PostScript output. 30 11 Assign colors to atoms/background: L-click r1, L-click inside palette. 30 12 Select from left color palette to set atom (element) color, from right 30 12 color palette to set background. 30 12 Translate atoms of a group by r2-r1: L-click r1,r2, R-click=translate. 30 13 Copy atoms of a group shifted by r2-r1: L-click r1,r2, R-click=copy. 30 14 Assign colors/radii to links: L-click r1,r2, L-click inside palette. 30 15 Select (L-click) from right color palette to set link color. 30 15 Select (L-click) from left block to set (relative) bond thickness. 30 15 Draw additional 2-dim. lines (arrows): L-click x1,x2, R-click=result. 30 16 Additional lines will show as (black) arrows in PostScript output. 30 16 Unhide hidden atoms: L-click r1,r2,.. if hidden. 30 17 Erase last 2-dim. line. Line will not show in future plots. 30 18 Shift atom at r1 closest to atom at r2: L-click r1,r2, R-click=shift. 30 19 The nearest approach is defined by touching spheres. 30 19 Set view focus at atom: L-click r1, R-click=define; refreshes plot. 30 20 New focus will coincide with selected atom center r1. NOTE that for 30 20 perspective values 0 < q < 1 the viewing geometry may be distorted. 30 20 Draw cartesian basis vectors at atom: L-click r1, R-click=draw basis. 30 21 Shift plot by x1->x2: L-click x1,x2, R-click=define; refreshes plot. 30 22 Global shift is defined by coordinates (nx=x2-x1,ny=y2-y1) given in 30 22 screen pixels. Shifting may become necessary after focus reset. 30 22 Recenter and focus plot (foc=0, nx,ny=0,0): option refreshes plot. 30 23 This resets focusing and shifting back to default. 30 23 Replot without parameters changed and return to main option menu. 30 24 Useful if analysis has obscured plot details or analysis results 30 24 show only after replot. 30 24 Visible atom reduction. Reduction may need additional atom unhiding. 30 25 In progress: use with care! 30 25 Directed plane distance/torsion: L-click r0,r1,r2/r3, R-click=result. 30 26 Plane 1 is defined by r0,r1,r2 and (parallel) plane 2 goes 30 26 through r3. Value is positive if r3 above plane 1 else negative where 30 26 "above" is defined by (r3-r0)((r1-r0)x(r2-r0)) > 0. Torsion angle is 30 26 defined as angle between planes through r0,r1,r2 and through r0,r1,r3. 30 26 Set link between two atoms: L-click r1,r2, R-click=def. n1,n2. 30 27 The two atoms at r1,r2 will be connected by links (lines, sticks) in 30 27 subsequent plots. 30 27 List all basic lattice parameters (periodicity, basis, packing, etc.). 31 1 List all lattice parameters after Miller net plane adaptation 31 2 (transformation). 31 2 List relaxation/reconstruction parameters of all layers affected. 31 3 List complete set of lattice structure data: basic lattice parameters, 31 4 net plane adapted lattice parameters, relaxation/reconstruction 31 4 parameters. This option combines options [B,M,R]. 31 4 Analyze triples of atoms (distances, angles, neighbor shells, 31 5 etc.). Similar to graphic analysis options. 31 5 Set maximum distance where two atoms are considered to coincide. 31 6 Useful to identify coinciding atoms generated by loading, copying, or 31 6 symmetry operations. 31 6 Analyze lattice section wrt. symmetry. All symmetry centers and point 31 7 symmetry elements (inversion, mirror planes, rotations) will be 31 7 listed. WARNING: for lattices with more than 2 atoms per unit cell 31 7 the analysis may take long. 31 7 Display (list) lattice section with given option parameters. 31 8 Display may be interrupted by pressing [blank] or L-click (press [C] 31 8 or L-click to continue, press [/] to continue in single atom mode, 31 8 press [R] or R-click to stop plotting). After a plot is finished 31 8 graphic analysis is possible (select [Q]). Move to main option menu 31 8 in text mode by [,] or R-click. 31 8 Build links connecting atoms from scratch. Number of links, 32 1 link charges > 0 (atom numbers < 0) and distance ranges required. 32 1 Add a link to existing links. Charges > 0 (atom numbers < 0) and 32 2 distance range required. 32 2 Erase link from existing links. 32 3 Define colors for all links. Obtain color indices from table 32 4 (option [T]). 32 4 Define stick radii D for all links (D > 0 for sticks of finite 32 5 thickness, D = 0 for lines only). 32 5 Display color table for color inspection/selection. 32 6 List last (up to 10) lines of graphic analysis output. 32 7 Display (list) cluster/molecule or lattice section with given option 32 8 parameters. Display may be interrupted by pressing [blank] or L-click 32 8 (press [C] or L-click to continue, press [/] to continue in single 32 8 atom mode, press [R] or R-click to stop plotting). After a plot is 32 8 finished graphic analysis is possible (select [Q]). Move to main 32 8 option menu in text mode by [,] or R-click. 32 8 Turn on/off a title line to be included in each plot. 33 1 LATTICE ONLY: Turn on/off flag to sketch lattice basis vectors in 33 2 each plot. 33 2 CLUSTER ONLY: Turn on/off flag to sketch hidden atoms in each plot. 33 2 Note that sketched hidden atoms will not be available for analysis. 33 2 Turn on/off a wire frame (along x, y z directions) to be included in 33 3 each plot. 33 3 LATTICE ONLY: Color switch to discriminate elements or layers 33 4 (net planes) by different colors. The present setting (elmnt/layer) 33 4 is shown in parenthesis. 33 4 Switch to label atoms by element labels or atom numbers. The present 33 5 setting (none/labl/nmbr) is shown in parenthesis. 33 5 Display (list) cluster/molecule or lattice section with given option 33 6 parameters. Display may be interrupted by pressing [blank] or L-click 33 6 (press [C] or L-click to continue, press [/] to continue in single 33 6 atom mode, press [R] or R-click to stop plotting). After a plot is 33 6 finished graphic analysis is possible (select [Q]). Move to main 33 6 option menu in text mode by [,] or R-click. 33 6 Confirm reset of focus (structure center) and plot shift (nx,ny= 0,0). 34 1 Save CLUSTER structure data on file 'balsac.plt' and quit BALSAC. 35 1 Safety backup on file 'balsac.svc' will occur if backup switch reads 35 1 "on". Select [,] to return to CLUSTER option menu. 35 1 Quit BALSAC. Safety backup on file 'balsac.svc' will occur if backup 35 2 switch reads "on". Select [,] to return to CLUSTER option menu. 35 2 Turn on/off automatic safety file backup. If "on" all structure/ 35 3 graphics data of the present LATTICE or CLUSTER session (including 35 3 initialization data) will be saved on files 'balsac.svl' and 35 3 'balsac.svc' respectively if the session is closed by finish or 35 3 transfer. The backup files can be used as input in subsequent BALSAC 35 3 sessions. 35 3 Save all LATTICE structure data on file 'balsac.trc' and start a 36 1 CLUSTER session using 'balsac.trc' for input. All present structure 36 1 data will also be saved on file 'balsac.svl'. 36 1 Move to a CLUSTER session. All present structure data will be saved 36 2 on file 'balsac.svl'. 36 2 Start CLUSTER session from scratch without structure/graphics data 37 1 transfer. All present structure data will be saved on file 37 1 'balsac.svl'. 37 1 Save only atoms of the last layer displayed/listed on file 37 2 'balsac.trp' and start a CLUSTER session using 'balsac.trp' for input. 37 2 All present structure/graphics data will be saved on file 37 2 'balsac.svl'. 37 2 Define window origin (OX,OY) window size (LWX x LWY pixels) and Y/X 38 1 pixel size ratio. Defaults are Y/X = 1.00000 (VGA), = 0.72860 (EGA), 38 1 = 0.41545 (CGA). 38 1 Enter paint/color definition option (all basic color definitions). 38 2 Enter stereo plot option (stereo distortion, colors). 38 3 Load parameter initialization file (file name prompted, default name 38 4 is 'balsac2.ini'). 38 4 Save all basic parameters on initialization file (file name prompted). 38 5 Use default name 'balsac2.ini' only if you want to overwrite the 38 5 default and you know what you are doing!). 38 5 Turn on/off option menu input with mouse. If turned off, press [x] to 38 6 select option (DOS and Unix). If turned on (DOS), point at [x] and 38 6 L-click or press [x]. If turned on (Unix), select from menu window, 38 6 no keyboard input available. 38 6 Display (list) cluster/molecule or lattice section with given option 38 7 parameters. Display may be interrupted by pressing [blank] or L-click 38 7 (press [C] or L-click to continue, press [/] to continue in single 38 7 atom mode, press [R] or R-click to stop plotting). After a plot is 38 7 finished graphic analysis is possible (select [Q]). Move to main 38 7 option menu in text mode by [,] or R-click. 38 7 Turn on/off help option. If turned on get help on option [x] by 38 8 selecting [?]+[x] (DOS and Unix) or L-click bottom entry + L-click 38 8 option entry in menu window (Unix). Help is shown in the text window. 38 8 DOS ONLY: Select adapter mode (interrupt no. INT, no. of colors COLMX, 38 9 character pixel size CHX, CHY). DOS version only. Do not modify these 38 9 parameters without consulting the manual. False mode definitions may 38 9 lead to unpredictable results!! Standard values of INT,COLMX,CHX,CHY 38 9 are: 14, 16, 8, 8 (CGA 640x200); 15, 4, 8, 14 (EGA mono 640x350); 38 9 18, 16, 8, 16 (VGA 640x480); 16, 16, 8, 14 (EGA color 640x350). 38 9 Turn on/off switch for immediate menu. If "on" the graphics option 38 10 menu shows right after completion of a plot. For "off" the graphics 38 10 option menu shows only after pressing a key or L-click. This allows 38 10 to take pictures of a completed plot without the (possibly perturbing) 38 10 menu. 38 10 Turn on/off an element color table shown with graphics (at top right 38 11 of the screen). 38 11 Turn on/off teach option. If turned on all option keys have to be 38 12 selected twice where after the first selection a help text shows. This 38 12 is slow but useful for learning new BALSAC features. 38 12 Turn on/off automatic safety file backup. If "on" all structure/ 38 13 graphics data of the present LATTICE or CLUSTER session (including 38 13 initialization data) will be saved on files 'balsac.svl' and 38 13 'balsac.svc' respectively if the session is closed by finish or 38 13 transfer. The backup files can be used as input in subsequent BALSAC 38 13 sessions. 38 13 UNIX ONLY: Turn on/off mouse menu sort. If "on" all entries of a given 38 14 mouse menu will be sorted according to the alphabetic order of their 38 14 key codes. 38 14 Turn on/off menu index display. If "on" the internal menu indices will 38 15 be shown at the bottom of most option menus, in help prompts and at 38 15 the bottom of mouse option menus. Indices are important only for 38 15 changing help menu files or for testing purposes. 38 15 Workbench to adjust all base, paint colors including tones, the color 38 16 palette, and shading angles interactively. Move graphics (mouse) 38 16 pointer with [up,down,left,right,+,-] or moving the mouse. Select new 38 16 values inside respective boxes with [enter] or L-click. Quit workbench 38 16 with [,] or R-click. 38 16 Set basic color definitions (RGB definitions, range, normal/enhanced 39 1 color intensities). 39 1 Define shading (shading weights, light direction). 39 2 Redefine colors and color tables (palettes). 39 3 Turn on/off gray flag. If flag is "on" colors are replaced by gray 39 4 tones (RGB summation: Gray = 0.30 * R + 0.59 * G + 0.11 * B). 39 4 Display color table for color inspection/selection. 39 5 X.11 UNIX ONLY: Redefine font name to be used for graphics text. Names 39 6 are consistent with the X.11 standard, e.g. "8x13","8x13bold","9x15" 39 6 (no quotes!!). 39 6 Display (list) cluster/molecule or lattice section with given option 39 7 parameters. Display may be interrupted by pressing [blank] or L-click 39 7 (press [C] or L-click to continue, press [/] to continue in single 39 7 atom mode, press [R] or R-click to stop plotting). After a plot is 39 7 finished graphic analysis is possible (select [Q]). Move to main 39 7 option menu in text mode by [,] or R-click. 39 7 Workbench to adjust all base, paint colors including tones, the color 39 8 palette, and shading angles interactively. Move graphics (mouse) 39 8 pointer with [up,down,left,right,+,-] or moving the mouse. Select new 39 8 values inside respective boxes with [enter] or L-click. Quit workbench 39 8 with [,] or R-click. 39 8 Redefine all basic colors (RGB values, bottom, basic, enhanced, top 40 1 intensity). Number of colors is prompted. 40 1 Modify selected basic color (RGB values, bottom, basic, enhanced, 40 2 top intensity). Color number is prompted. 40 2 Add a new basic color (RGB values, bottom, basic, enhanced, 40 3 top intensity). 40 3 Delete an existing basic color. Color number is prompted. Subsequent 40 4 colors will be renumbered. 40 4 Redefine number of tones per basic color. 40 5 Redefine maximum integer N used in RGB color settings. Global 40 6 rescaling of all RGB definitions will result. Note that values are 40 6 limited to 0 < N < 65536 (Unix) or 0 < N < 64 (DOS). Numbers outside 40 6 this range will lead to unpredictable results! 40 6 List part of or all basic colors by their RGB values, bottom, basic, 40 7 enhanced, and top intensities. 40 7 Display color table for color inspection/selection. 40 8 Display (list) cluster/molecule or lattice section with given option 40 9 parameters. Display may be interrupted by pressing [blank] or L-click 40 9 (press [C] or L-click to continue, press [/] to continue in single 40 9 atom mode, press [R] or R-click to stop plotting). After a plot is 40 9 finished graphic analysis is possible (select [Q]). Move to main 40 9 option menu in text mode by [,] or R-click. 40 9 Define shading weights (diffuse background qdiff, 41 1 Lambert shading qlamb, specular reflection qspec) 41 1 where 0 < qdiff+qlamb+qspec <= 1.0 . 41 1 Set angles theta, phi of incident light. Angles are defined with 41 2 respect to screen normal with phi = 0 pointing upwards and phi 41 2 counting clockwise. 41 2 Display color table for color inspection/selection. 41 3 Reset default color indices for black, white, and link colors. 42 1 Define new color code index table (palette of n colors I(i), i=1,n). 42 2 Display color table for color inspection/selection. 42 3 Set distortion and picture shift for color stereo viewing. Distortion 43 1 pu ( 0 < pu < 1 ) reflects the eye distance to object size ratio. The 43 1 picture shift deye (in pixels) gives the separation between the two 43 1 stereo pictures where deye > 0 (left picture for left eye) requires 43 1 viewing glasses and deye < 0 (separation = |deye|, left picture for 43 1 right eye) requires cross-eyed viewing. 43 1 Reset default color indices for stereo colors red, blue, white used 43 2 in red/blue stereo viewing. 43 2 Open output file and save LATTICE structure/graphics data on 44 1 output file. Output format ((extended) LATUSE, SARCH, PLOT3D, SCHAKAL, 44 1 (color) PostScript format) is prompted. 44 1 Save LATTICE structure/graphics data on LATUSE format quicksave 44 2 file 'balsac.lat'. 44 2 Turn on/off init option flag. A flag value "on" saves initialization 44 3 parameters (color settings, etc.) on structure file. This is important 44 3 if specific color assignment have been made in a plot. 44 3 Turn on/off logo flag. A flag value "on" adds a logo "BALSAC plot" to 44 4 every PostScript file output. 44 4 Select lattice basis vector representation in LATUSE file format 44 5 output: absolute coordinates or relative units (multiples of lattice 44 5 vectors). 44 5 Store LATTICE structure/graphics data on output file using PLOT3D 45 1 file format. Lattice section is used for definition of a fictitious 45 1 cluster allowing to manipulate single atoms and groups. 45 1 Store LATTICE structure/graphics data on output file using SCHAKAL 45 2 file format. 45 2 Store LATTICE structure/graphics data on output file using 45 3 gray scale PostScript file format. Number of tones may be prompted. 45 3 Store LATTICE structure/graphics data on output file using 45 4 color PostScript file format. Number of tones may be prompted. 45 4 Store LATTICE structure/graphics data on output file using LATUSE 45 5 file format. 45 5 Store LATTICE structure/graphics data on output file using 45 6 extended LATUSE file format (include explicit atom coordinates). 45 6 Store LATTICE structure/graphics data on output file using SARCH 45 7 file format. 45 7 Store a Wigner-Seitz cell graph on a gray scale PostScript file. 45 8 Store a Brillouin zone graph on a gray scale PostScript file. 45 9 Turn on/off init option flag. A flag value "on" saves initialization 45 10 parameters (color settings, etc.) on structure file. This is important 45 10 if specific color assignment have been made in a plot. 45 10 Turn on/off logo flag. A flag value "on" adds a logo "BALSAC plot" to 45 11 every PostScript file output. 45 11 X.11, Unix only: Store LATTICE graphics data on output file using raw 45 12 binary (pixel image) file format. This format is for internal use and 45 12 external file conversion only. 45 12 Store LATTICE structure/graphics data on output file using XYZ file 45 13 format. 45 13 Store LATTICE structure/graphics data on output file using Brookhaven 45 14 Protein Data Bank (PDB) format. 45 14 Store LATTICE structure/graphics data on output file using color 45 15 PostScript file format. Combined z+x views with filled circles. 45 15 Store LATTICE structure/graphics data on output file using color 45 16 PostScript file format. Combined z+x+y views with filled circles. 45 16 Select full analysis of cluster/molecule. List complete set of 46 1 structure parameters. 46 1 Analyze triples of atoms (distances, angles, neighbor shells, etc.). 46 2 Similar to graphic analysis options. 46 2 Set maximum distance where two atoms are considered to coincide. 46 3 Useful to identify coinciding atoms generated by loading, copying, or 46 3 symmetry operations. 46 3 Analyze cluster wrt. symmetry. All point symmetry elements (inversion, 46 4 mirror planes, rotations) will be listed. WARNING: for clusters with 46 4 more than 10 atoms the analysis may take long. 46 4 Display (list) cluster/molecule with given option parameters. 46 5 Display may be interrupted by pressing [blank] or L-click (press [C] 46 5 or L-click to continue, press [/] to continue in single atom mode, 46 5 press [R] or R-click to stop plotting). After a plot is finished 46 5 graphic analysis is possible (select [Q]). Move to main option menu 46 5 in text mode by [,] or R-click. 46 5 Confirm listing of all lattice basis vectors (all atoms in elementary 47 1 cell). Warning: may be lots of output! 47 1 Confirm listing of all net plane transformed lattice basis vectors 48 1 (all atoms in net plane adapted elementary cell). Warning: may be 48 1 lots of output! 48 1 Discard first atom of the pair of coinciding atoms. 49 1 WARNING: discarding cannot be undone. 49 1 Discard second atom of the pair of coinciding atoms. 49 2 WARNING: discarding cannot be undone. 49 2 Go to auto discard second mode: of each pair of coinciding atoms the 49 3 atom of higher number will be discarded without prompt. 49 3 WARNING: discarding cannot be undone. 49 3 Select simple cubic lattice (sc, predefined internally). 50 1 Select face centered cubic lattice (fcc, predefined internally). 50 2 Miller indices will refer to sc reciprocal lattice. Examples are 50 2 (lattice constants in Angstroms) : 50 2 Ag(47,a=4.09) Al(13,a=4.05) Ar(18,a=5.26) Au(79,a=4.08) Ca(20,a=5.58) 50 2 Ce(58,a=5.16) Co(27,a=3.55) Cu(29,a=3.61) Ir(77,a=3.84) Kr(36,a=5.72) 50 2 La(57,a=5.30) Ne(10,a=4.43) Ni(28,a=3.52) Pb(82,a=4.95) Pd(46,a=3.89) 50 2 Pr(59,a=5.16) Pt(78,a=3.92) Pu(94,a=4.64) Rh(45,a=3.80) Sc(21,a=4.54) 50 2 Sr(38,a=6.08) Th(90,a=5.08) Xe(54,a=6.20) Yb(70,a=5.49) 50 2 Select body centered cubic lattice (bcc, predefined internally). 50 3 Miller indices will refer to sc reciprocal lattice. Examples are 50 3 (lattice constants in Angstroms) : 50 3 Ba(56,a=5.02) Cr(24,a=2.88) Cs(55,a=6.05) Fe(26,a=2.87) K (19,a=5.23) 50 3 Li( 3,a=3.49) Mo(42,a=3.15) Na(11,a=4.23) Nb(41,a=3.30) Rb(37,a=5.59) 50 3 Ta(73,a=3.31) Tl(81,a=3.88) V (23,a=3.02) W (74,a=3.16) Zr(40,a=3.61) 50 3 Select hexagonal closed packed lattice (hcp, predefined internally). 50 4 Miller indices will refer to Bravais reciprocal lattice. Examples are 50 4 (lattice constants in Angstroms) : 50 4 Be( 4,a/c=2.29/3.58) Cd(48,a/c=2.98/5.62) Ce(58,a/c=3.65/5.96) 50 4 Co(27,a/c=2.51/4.07) Dy(66,a/c=3.59/5.65) Er(68,a/c=3.56/5.59) 50 4 Gd(64,a/c=3.64/5.78) He( 2,a/c=3.57/5.83) Hf(72,a/c=3.20/5.06) 50 4 Ho(67,a/c=3.58/5.62) La(57,a/c=3.75/6.07) Lu(71,a/c=3.50/5.55) 50 4 Mg(12,a/c=3.21/5.21) Nd(60,a/c=3.66/5.90) Os(76,a/c=2.74/4.32) 50 4 Pr(59,a/c=3.67/5.92) Re(75,a/c=2.76/4.46) Ru(44,a/c=2.70/4.28) 50 4 Sc(21,a/c=3.31/5.27) Tb(65,a/c=3.60/5.69) Ti(22,a/c=2.95/4.69) 50 4 Tl(81,a/c=3.46/5.53) Tm(69,a/c=3.54/5.55) Y (39,a/c=3.65/5.73) 50 4 Zn(30,a/c=2.66/4.95) Zr(40,a/c=3.23/5.15) 50 4 Select diamond lattice (non-primitive fcc, predefined internally). 50 5 Miller indices will refer to sc reciprocal lattice. Examples are 50 5 (lattice constants in Angstroms) : 50 5 C ( 6,a=3.57) Ge(32,a=5.66) Si(14,a=5.43) Sn(50,a=6.49) 50 5 Select NaCl lattice (non-primitive fcc, predefined internally). 50 6 Miller indices will refer to sc reciprocal lattice. 50 6 Select CsCl lattice (non-primitive sc, predefined internally). 50 7 Select cubic Zincblende lattice (non-primitive fcc, predefined 50 8 internally). Miller indices will refer to sc reciprocal lattice. 50 8 Select graphite lattice (non-primitive hexagonal, predefined 50 9 internally). Miller indices will refer to Bravais reciprocal lattice. 50 9 Free lattice definition. Lattice vectors, lattice basis vectors, and 50 10 symmetries prompted interactively. Miller indices will refer to the 50 10 Bravais reciprocal lattice. 50 10 Select face centered cubic lattice (fcc, predefined internally). 50 11 Miller indices will refer to Bravais reciprocal lattice. Examples are 50 11 (lattice constants in Angstroms) : 50 11 Ag(47,a=4.09) Al(13,a=4.05) Ar(18,a=5.26) Au(79,a=4.08) Ca(20,a=5.58) 50 11 Ce(58,a=5.16) Co(27,a=3.55) Cu(29,a=3.61) Ir(77,a=3.84) Kr(36,a=5.72) 50 11 La(57,a=5.30) Ne(10,a=4.43) Ni(28,a=3.52) Pb(82,a=4.95) Pd(46,a=3.89) 50 11 Pr(59,a=5.16) Pt(78,a=3.92) Pu(94,a=4.64) Rh(45,a=3.80) Sc(21,a=4.54) 50 11 Sr(38,a=6.08) Th(90,a=5.08) Xe(54,a=6.20) Yb(70,a=5.49) 50 11 Select body centered cubic lattice (bcc, predefined internally). 50 12 Miller indices will refer to Bravais reciprocal lattice. Examples are 50 12 (lattice constants in Angstroms) : 50 12 Ba(56,a=5.02) Cr(24,a=2.88) Cs(55,a=6.05) Fe(26,a=2.87) K (19,a=5.23) 50 12 Li( 3,a=3.49) Mo(42,a=3.15) Na(11,a=4.23) Nb(41,a=3.30) Rb(37,a=5.59) 50 12 Ta(73,a=3.31) Tl(81,a=3.88) V (23,a=3.02) W (74,a=3.16) Zr(40,a=3.61) 50 12 Select hexagonal closed packed lattice (hcp, predefined internally). 50 13 Miller indices use 4-index notation. Examples are (lattice constants 50 13 in Angstroms) : 50 13 Be( 4,a/c=2.29/3.58) Cd(48,a/c=2.98/5.62) Ce(58,a/c=3.65/5.96) 50 13 Co(27,a/c=2.51/4.07) Dy(66,a/c=3.59/5.65) Er(68,a/c=3.56/5.59) 50 13 Gd(64,a/c=3.64/5.78) He( 2,a/c=3.57/5.83) Hf(72,a/c=3.20/5.06) 50 13 Ho(67,a/c=3.58/5.62) La(57,a/c=3.75/6.07) Lu(71,a/c=3.50/5.55) 50 13 Mg(12,a/c=3.21/5.21) Nd(60,a/c=3.66/5.90) Os(76,a/c=2.74/4.32) 50 13 Pr(59,a/c=3.67/5.92) Re(75,a/c=2.76/4.46) Ru(44,a/c=2.70/4.28) 50 13 Sc(21,a/c=3.31/5.27) Tb(65,a/c=3.60/5.69) Ti(22,a/c=2.95/4.69) 50 13 Tl(81,a/c=3.46/5.53) Tm(69,a/c=3.54/5.55) Y (39,a/c=3.65/5.73) 50 13 Zn(30,a/c=2.66/4.95) Zr(40,a/c=3.23/5.15) 50 13 Select diamond lattice (non-primitive fcc, predefined internally). 50 14 Miller indices will refer to Bravais reciprocal lattice. Examples are 50 14 (lattice constants in Angstroms) : 50 14 C ( 6,a=3.57) Ge(32,a=5.66) Si(14,a=5.43) Sn(50,a=6.49) 50 14 Select NaCl lattice (non-primitive fcc, predefined internally). 50 15 Miller indices will refer to Bravais reciprocal lattice. 50 15 Select cubic Zincblende lattice (non-primitive fcc, predefined 50 16 internally). Miller indices will refer to Bravais reciprocal lattice. 50 16 Select graphite lattice (non-primitive hexagonal, predefined 50 17 internally). Miller indices use 4-index notation. 50 17 Free lattice definition. Lattice vectors, lattice basis vectors, and 50 18 symmetries prompted interactively. Miller indices use 4-index 50 18 notation. 50 18 Define lattice constant used to scale the lattice globally. 50 19 Define title for lattice structure. 50 20 Update free lattice (lattice vectors, basis vectors, symmetries). 50 21 Select from 14 Bravais lattices (predefined internally). 50 22 Display (list) lattice section with given option parameters. 50 23 Display may be interrupted by pressing [blank] or L-click (press [C] 50 23 or L-click to continue, press [/] to continue in single atom mode, 50 23 press [R] or R-click to stop plotting). After a plot is finished 50 23 graphic analysis is possible (select [Q]). Move to main option menu 50 23 in text mode by [,] or R-click. 50 23 Save LATTICE structure data on file 'balsac.lat' and quit BALSAC. 51 1 Safety backup on file 'balsac.svl' will occur if backup switch reads 51 1 "on". Select [,] to return to LATTICE option menu. 51 1 Quit BALSAC. Safety backup on file 'balsac.svl' will occur if backup 51 2 switch reads "on". Select [,] to return to LATTICE option menu. 51 2 Turn on/off automatic safety file backup. If "on" all structure/ 51 3 graphics data of the present LATTICE or CLUSTER session (including 51 3 initialization data) will be saved on files 'balsac.svl' and 51 3 'balsac.svc' respectively if the session is closed by finish or 51 3 transfer. The backup files can be used as input in subsequent BALSAC 51 3 sessions. 51 3 Define layer to be restructured (relaxed, reconstructed) giving its 52 1 layer index i. The index ranges between 1 and N3 where N3 is the total 52 1 number of layers defined in the section option. 52 1 Select restructure options (relaxation, reconstruction): rigid shift 52 2 vector in absolute cartesian coordinates (XS,YS,ZS) or in multiples of 52 2 transformed layer basis (Q1, Q2) and layer distance QZ, new layer 52 2 periodicity by 2x2 transformation (M11,M12,M21,M22) of original layer 52 2 basis. 52 2 Redefine layer basis by new lattice basis vectors (reconstruction). 52 3 Undo layer restructuring returning to the original layer geometry. 52 4 Undo may be applied to all or to selected layers. 52 4 Transfer restructuring information from other layer. Complete scheme 52 5 (relaxation, reconstruction) will be transferred. This becomes 52 5 convenient in multiple layer restructuring or if section size (number 52 5 of layers) has been changed. 52 5 Shift layer indices of all restructured layers by a fixed amount. 52 6 Index shifts are needed if the total number of layers of the lattice 52 6 section is changed. 52 6 Display (list) lattice section with given option parameters. 52 7 Display may be interrupted by pressing [blank] or L-click (press [C] 52 7 or L-click to continue, press [/] to continue in single atom mode, 52 7 press [R] or R-click to stop plotting). After a plot is finished 52 7 graphic analysis is possible (select [Q]). Move to main option menu 52 7 in text mode by [,] or R-click. 52 7 List lattice definition and atom information. 52 8 List last (up to 10) lines of graphic analysis output. 52 9 Start LATTICE session from scratch without structure/graphics data 53 1 transfer. All present structure data will be saved on file 53 1 'balsac.svc'. 53 1 The maximum number NBGES of atoms per unit cell in LATTICE is exceeded 53 2 and only NBGES atoms will be saved on file 'balsac.trl'. This file is 53 2 then used for input to a LATTICE session. All present structure/ 53 2 graphics data will be saved on file 'balsac.svc'. 53 2 Undo restructuring of a specific layer. 54 1 Undo restructuring off all layers of the lattice section. 54 2 Confirm undo of all restructuring constraints, [,] keeps constraints. 55 1 Redefine radii of all inequivalent atoms of the lattice. 56 1 (Warning: Large systems may require lots of manual input). 56 1 Redefine radii of all atoms of the same element (nuclear charge). 56 2 Redefine radius of a selected atom. Atom number is obtained from 56 3 a listing of lattice basis vectors (analysis option) or with the 56 3 graphic analysis. 56 3 Rescale radii of all inequivalent atoms of the lattice to obtain 56 4 maximum sphere packing. 56 4 Redefine charges of all inequivalent atoms of the lattice. 56 5 (Warning: Large systems may require lots of manual input). 56 5 Redefine charge of selected atom. Atom number is obtained from 56 6 a listing of lattice basis vectors (analysis option) or with the 56 6 graphic analysis. 56 6 List lattice definition and atom information. 56 7 Display (list) lattice section with given option parameters. 56 8 Display may be interrupted by pressing [blank] or L-click (press [C] 56 8 or L-click to continue, press [/] to continue in single atom mode, 56 8 press [R] or R-click to stop plotting). After a plot is finished 56 8 graphic analysis is possible (select [Q]). Move to main option menu 56 8 in text mode by [,] or R-click. 56 8 List last (up to 10) lines of graphic analysis output. 56 9 List table of element names and nuclear charges. 56 10 Redefine radii of all inequivalent atoms of the lattice. (Warning: 57 1 Large systems may require lots of manual input). 57 1 Rescale radii of all inequivalent atoms of the lattice by a common 57 2 factor. 57 2 Redefine radii of all lattice atoms of the same element (nuclear 58 1 charge). 58 1 Rescale radii of all lattice atoms of the same element (nuclear 58 2 charge) by a common factor. 58 2 Redefine radii of selected inequivalent lattice atoms. List of atoms 59 1 is given with the option menu or in the text analysis. 59 1 Rescale radii of selected inequivalent lattice atoms by a common 59 2 factor. List of atoms is given with the option menu or in the text 59 2 analysis. 59 2 Select size of rectangular block (N1 x N2 atom layers, stack N3 60 1 layers) of the lattice to be displayed. 60 1 Select index of initial plane for non-primitive lattices. Note that 60 2 for primitive lattices where NINIT= 1 this option is useless and, 60 2 thus, has no effect. 60 2 Set spherical boundary condition (origin, radii). All atoms within 60 3 spherical shell and inside the block are displayed. 60 3 Display (list) lattice section with given option parameters. 60 4 Display may be interrupted by pressing [blank] or L-click (press [C] 60 4 or L-click to continue, press [/] to continue in single atom mode, 60 4 press [R] or R-click to stop plotting). After a plot is finished 60 4 graphic analysis is possible (select [Q]). Move to main option menu 60 4 in text mode by [,] or R-click. 60 4 Define center of sphere by atom number ("nc,0,0,0") or 61 1 coordinates ("0,x,y,z") for spherical boundary constraint. 61 1 Define size of spherical shell by minimum/maximum radii. 61 2 Define full spherical boundary constraint by center of sphere (atom 61 3 number ("nc,0,0,0") or coordinates ("0,x,y,z")) and spherical shell 61 3 size (minimum/maximum radii). 61 3 Remove spherical boundary constraint. 61 4 Analyze spherical boundary condition. Spherical shells will be checked 61 5 for lying inside or intersecting the (rectangular) lattice section. 61 5 Note that meaningless sphere definitions (intersecting spheres, 61 5 spheres outside the section, extremely large or small radii) may 61 5 result in useless atom plots. 61 5 List last (up to 10) lines of graphic analysis output. 61 6 Update lattice vectors of the free lattice. 62 1 Update lattice basis vectors of the free lattice. 62 2 Confirm updating the lattice vectors . 63 1 Define lattice basis vectors, atom charges, and radii from scratch. 64 1 Add an atom to the basis (lattice basis vector, nucl. charge, radius). 64 2 Delete an atom from the basis (to be confirmed). 64 3 Modify an atom of the basis (lattice basis vector, charge, radius). 64 4 Impose symmetry constraints on basis. The lattice basis is checked 64 5 for symmetry elements (rotation axes, mirror planes, inversion) and 64 5 completed by additional atoms if needed. 64 5 List all atoms of the basis (lattice basis vectors, charges, radii). 64 6 Give relative atom coordinates, i.e. in multiples of lattice vectors. 65 1 Give atom positions by absolute cartesian coordinates. 65 2 Confirm delete of an atom from the basis. 66 1 Give relative atom coordinates, i.e. in multiples of lattice vectors. 67 1 Give atom positions by absolute cartesian coordinates. 67 2 Confirm restart of CLUSTER session with quicksave file 'balsac.plt'. 68 1 All present structure data will be saved on file 'balsac.svc'. 68 1 (Re)define complete basis or restructured layer. Atom coordinates must 69 1 be given in multiples of (R1'',R2'',Rn) where (R1'',R2'') are the 69 1 (modified) layer periodicity vectors, Rn is the layer normal vector 69 1 of length D = distance between equiv. layers of the (unmodified) bulk. 69 1 Modify a specific atom position of the relaxed layer (atom number is 69 2 prompted). Coordinates must be given in multiples of (R1'',R2'',Rn) 69 2 where (R1'',R2'') are the (modified) layer periodicity vectors, Rn is 69 2 the layer normal vector of length D = distance between equiv. layers 69 2 of the (unmodified) bulk. 69 2 Add an atom to the relaxed layer basis. Atom coordinates must be given 69 3 in multiples of (R1'',R2'',Rn) where (R1'',R2'') are the (modified) 69 3 layer periodicity vectors, Rn is the layer normal vector of length 69 3 D = distance between equiv. layers of the (unmodified) bulk. 69 3 Delete an atom from the relaxed layer basis (atom number is prompted). 69 4 Apply full restructuring to layer: rel. shift vector (relaxation) and 70 1 (2x2) transformation matrix (reconstruction). Shift vector must be 70 1 given in multiples of (R1',R2',Rn) where (R1',R2') are the 70 1 (unmodified) layer periodicity vectors, Rn is the layer normal vector 70 1 of length D = distance between equiv. layers of the (unmodified) bulk. 70 1 Relax layer: shift vector in absolute cartesian coordinates. 70 2 Relax layer: shift vector in relative units given in multiples of 70 3 (R1',R2',Rn) where (R1',R2') are the (unmodified) layer periodicity 70 3 vectors, Rn is the layer normal vector of length D = distance between 70 3 equiv. layers of the (unmodified) bulk. 70 3 Reconstruct layer: (2x2) transformation matrix for layer periodicity. 70 4 Rotate (2x2) reconstruction matrix ( M -> R*M). Angle is prompted. 70 5 Unhide all hidden atoms (atoms hidden during the session). 71 1 Unhide selected hidden atoms (atoms hidden during the session). 71 2 Atom number will be prompted. 71 2 List all hidden atoms (atoms hidden during the session). 71 3 Move stack pointer up by one position. 72 1 Move stack pointer down by one position. 72 2 Save structure data in stack at position marked by -> . 72 3 Load structure data (PLOT3D/LATUSE format) from stack at position 0. 72 4 Load structure data (PLOT3D/LATUSE format) from stack at position 1. 72 5 Load structure data (PLOT3D/LATUSE format) from stack at position 2. 72 6 Load structure data (PLOT3D/LATUSE format) from stack at position 3. 72 7 Load structure data (PLOT3D/LATUSE format) from stack at position 4. 72 8 Load structure data (PLOT3D/LATUSE format) from stack at position 5. 72 9 Load structure data (PLOT3D/LATUSE format) from stack at position 6. 72 10 Load structure data (PLOT3D/LATUSE format) from stack at position 7. 72 11 Load structure data (PLOT3D/LATUSE format) from stack at position 8. 72 12 Load structure data (PLOT3D/LATUSE format) from stack at position 9. 72 13 Display (list) cluster/molecule or lattice section with given option 72 14 parameters. Display may be interrupted by pressing [blank] or L-click 72 14 (press [C] or L-click to continue, press [/] to continue in single 72 14 atom mode, press [R] or R-click to stop plotting). After a plot is 72 14 finished graphic analysis is possible (select [Q]). Move to main 72 14 option menu in text mode by [,] or R-click. 72 14 Load structure data (PLOT3D/LATUSE format) from stack at position 0. 73 1 Load structure data (PLOT3D/LATUSE format) from stack at position 1. 73 2 Load structure data (PLOT3D/LATUSE format) from stack at position 2. 73 3 Load structure data (PLOT3D/LATUSE format) from stack at position 3. 73 4 Load structure data (PLOT3D/LATUSE format) from stack at position 4. 73 5 Load structure data (PLOT3D/LATUSE format) from stack at position 5. 73 6 Load structure data (PLOT3D/LATUSE format) from stack at position 6. 73 7 Load structure data (PLOT3D/LATUSE format) from stack at position 7. 73 8 Load structure data (PLOT3D/LATUSE format) from stack at position 8. 73 9 Load structure data (PLOT3D/LATUSE format) from stack at position 9. 73 10 Display (list) cluster/molecule or lattice section with given option 73 11 parameters. Display may be interrupted by pressing [blank] or L-click 73 11 (press [C] or L-click to continue, press [/] to continue in single 73 11 atom mode, press [R] or R-click to stop plotting). After a plot is 73 11 finished graphic analysis is possible (select [Q]). Move to main 73 11 option menu in text mode by [,] or R-click. 73 11 Get distances between 2 atom atoms: L-click r1,r2, R-click=result. 74 1 Get Miller directions between 2 atoms: L-click r1,r2, R-click=result. 74 2 Get angles,distances from 3 atoms: L-click r0,r1,r2, R-click=result. 74 3 Get (hkl)/lmnq/ of plane by 3 atoms: L-click r0,r1,r2, R-click=result. 74 4 Draw (layer) basis vectors at atom: L-click r1, R-click=draw basis. 74 5 Get environment shells (distances/membrs): L-click r1, R-click=result. 74 6 Results for up to 5 shells are shown. 74 6 Get coordinate average of atoms: L-click r1,r2,.., R-click=result. 74 7 Connect atoms by links: L-click r1,r2, R-click=def. q1,q2,|r1-r2|. 74 8 All atoms at r1,r2 of charge q1,q2 and distance |r1-r2| will be 74 8 connected by links (lines, sticks) in subsequent plots. 74 8 Switch line show/save flag: "." shows if flag is set. Then atoms at 74 9 r1,r2,... used in the analyses are connected by white lines. The lines 74 9 will show as arrows in PostScript output. 74 9 Assign colors to atoms/background: L-click r1, L-click inside palette. 74 10 Select from left color palette to set atom (element) color, from right 74 10 color palette to set background. 74 10 Assign colors/radii to links: L-click r1,r2, L-click inside palette. 74 11 Select (L-click) from right color palette to set link color. 74 11 Select (L-click) from left block to set (relative) bond thickness. 74 11 Draw additional 2-dim. lines (arrows): L-click x1,x2, R-click=result. 74 12 Additional lines will show as (black) arrows in PostScript output. 74 12 Set view focus at atom: L-click r1, R-click=define; refreshes plot. 74 13 New focus will coincide with selected atom center r1. NOTE that for 74 13 perspective values 0 < q < 1 the viewing geometry may be distorted. 74 13 Erase last 2-dim. line. Line will not show in future plots. 74 14 Draw Wigner-Seitz cell about atom: L-click r1, R-click=plot. 74 15 Draw Brillouin zone about atom: L-click r1, R-click=plot. 74 16 Shift plot by x1->x2: L-click x1,x2, R-click=define; refreshes plot. 74 17 Global shift is defined by coordinates (nx=x2-x1,ny=y2-y1) given in 74 17 screen pixels. Shifting may become necessary after focus reset. 74 17 Recenter and focus plot (foc=0, nx,ny=0,0): option refreshes plot. 74 18 This resets focusing and shifting back to default. 74 18 Replot without parameters changed and return to main option menu. 74 19 Useful if analysis has obscured plot details or analysis results 74 19 show only after replot. 74 19 Directed plane distance/torsion: L-click r0,r1,r2/r3, R-click=result. 74 20 Plane 1 is defined by r0,r1,r2 and (parallel) plane 2 goes 74 20 through r3. Value is positive if r3 above plane 1 else negative where 74 20 "above" is defined by (r3-r0)((r1-r0)x(r2-r0)) > 0. Torsion angle is 74 20 defined as angle between planes through r0,r1,r2 and through r0,r1,r3. 74 20 Set link between two atoms: L-click r1,r2, R-click=def. n1,n2. 74 21 The two atoms at r1,r2 will be connected by links (lines, sticks) in 74 21 subsequent plots. 74 21 Get neighboring plane distances (+/-): L-click r1, R-click=result. 74 22 Up to 6 distances are shown as positive/negative numbers for planes 74 22 above/below the atom. Will not work in layer-by-layer display mode. 74 22 Increase polar view angle theta by dtheta and replot. 75 1 The polar view angle theta is taken with respect to the surface 75 1 normal or z axis. 75 1 Decrease polar view angle theta by dtheta and replot. 75 2 The polar view angle theta is taken with respect to the surface 75 2 normal or z axis. 75 2 Decrease azimuthal view angle phi by dphi and replot. 75 3 The azimuthal view angle phi is taken with respect to the surface 75 3 normal or z axis. 75 3 Increase azimuthal view angle phi by dphi and replot. 75 4 The azimuthal view angle phi is taken with respect to the surface 75 4 normal or z axis. 75 4 Rotate plot on screen to the right (by drot) and replot. 75 5 Rotate plot on screen to the left (by drot) and replot. 75 6 Increase perspective distance persp (multiply by dpersp) and replot. 75 7 The distance of the viewer is set at persp * section diameter. 75 7 NOTE that for perspective values 0 < persp < 1 the viewing geometry 75 7 may be strongly distorted and some atoms may not show. 75 7 Decrease perspective distance persp (divide by dpersp) and replot. 75 8 The distance of the viewer is set at persp * section diameter. 75 8 NOTE that for perspective values 0 < persp < 1 the viewing geometry 75 8 may be strongly distorted and some atoms may not show. 75 8 Decrease plot magnification magnf (divide by dmagnf) and replot. 75 9 Increase plot magnification magnf (multiply by dmagnf) and replot. 75 10 Cut off (hide) all atoms not yet displayed and replot. 75 11 Refresh plot with present parameter values. 75 12 Useful if plot details are obscured by analysis lines or plot was 75 12 finished incomplete. 75 12 Graphic analysis with mouse/keyboard pointer (graphics only). 75 13 The pointer may be moved with cursor keys (up, down, left,right) by 75 13 incremental steps ([+] increases, [-] decreases step size). 75 13 Press [enter] or L-click to select, press [X] or R-click to evaluate, 75 13 press [M] or R-click again to return to analysis menu, press [,] to 75 13 move to main graphics menu. 75 13 Load new cluster/molecule from file stack (stack position prompted). 75 14 All present structure data will be saved on file 'balsac.svc'. 75 14 Save present cluster/molecule structure on file stack. 75 15 The file stack position may be changed inside the stack option. 75 15 Transfer cluster/molecule to LATTICE part and move to LATTICE session. 75 16 All present structure data will be saved on file 'balsac.svc'. 75 16 Access options of main menu (one-line form) in graphics mode. 75 17 X.11, UNIX ONLY: Export present plot image for later retrieval. 75 18 Only one picture may be exported. If the graphics window is closed 75 18 the exported picture is lost. 75 18 X.11, Unix only: Import a plot image previously exported inside the 75 19 same graphics window and overwrite present plot. The imported picture 75 19 may yield incorrect graphic analysis results depending on geometry 75 19 changes between export and import. 75 19 View along selected directions x,y,z (internal cartesian coordinates). 75 20 Continuous view changes (directions, size, shift). 75 21 Confirm to calculate atoms. Useful for subsequent PostScript output. 76 1 Confirm structure save on stack. 77 1 Wigner-Seitz cell or Brillouin zone on PostScript file shown as wire 78 1 frame. 78 1 Wigner-Seitz cell or Brillouin zone surface on PostScript file shown 78 2 as shaded polyhedron. 78 2 Wigner-Seitz cell or Brillouin zone on PostScript file shown as shaded 78 3 polyhedron with edges emphasized by black lines. 78 3 Wigner-Seitz cell or Brillouin zone on PostScript file shown as shaded 78 4 polyhedron with edges emphasized by black lines and sticks pointing to 78 4 nearest neighbors. 78 4 Select triclinic-P lattice. Three lattice constants (a,b,c) and three 79 1 angles ( a=<(b,c), b=<(a,c), c=<(a,b) ) are required. 79 1 Select monoclinic-P lattice. Vector c stands perpendicular to a, b. 79 2 Three lattice constants (a,b,c) and one angle ( c=<(a,b) ) are 79 2 required. 79 2 Select monoclinic-B lattice. Vector c stands perpendicular to a, b. 79 3 Plane a/c is centered rectangular. Three lattice constants (a,b,c) and 79 3 one angle ( c=<(a,b) ) are required. 79 3 Select orthorhombic-P lattice. Vectors a, b, c perpendicular to each 79 4 other. Three lattice constants (a,b,c) are required. 79 4 Select orthorhombic-C lattice. Vectors a, b, c perpendicular to each 79 5 other. Plane a/b is centered rectangular. Three lattice constants 79 5 (a,b,c) are required. 79 5 Select orthorhombic-I lattice. Vectors a, b, c perpendicular to each 79 6 other. One additional atom in cell center. Three lattice constants 79 6 (a,b,c) are required. 79 6 Select orthorhombic-F lattice. Vectors a, b, c perpendicular to each 79 7 other. Planes a/b, a/c, b/c are centered rectangular. Three lattice 79 7 constants (a,b,c) are required. 79 7 Select tetragonal-P lattice. Vectors a, b, c perpendicular to each 79 8 other with b=a. Two lattice constants (a,c) are required. 79 8 Select tetragonal-I lattice. Vectors a, b, c perpendicular to each 79 9 other with b=a. One additional atom in cell center. Two lattice 79 9 constants (a,c) are required. 79 9 Select hexagonal-P lattice. Vector c stands perpendicular to a, b with 79 10 b=a. Plane a/b is hexagonal. Two lattice constants (a,c) are required. 79 10 Select trigonal-R lattice. Vectors a, b, c form an equilateral 79 11 rhombohedron where a = b = c and <(a,b) = <(a,c) = <(b,c). One 79 11 lattice constant (a) and one angle ( <(a,b) < 120 ) are required. 79 11 Select cubic-P lattice. One lattice constant (a) is required. 79 12 Select cubic-I (bcc) lattice. One additional atom in cell center. 79 13 One lattice constant (a) is required. 79 13 Select cubic-F (fcc) lattice. Planes a/b, a/c, b/c are centered 79 14 square. One lattice constant (a) is required. 79 14 Confirm immediate transfer to LATTICE or CLUSTER session. 80 1 All present structure data will be saved on files 'balsac.svc' and 80 1 'balsac.svl' respectively. 80 1 Transfer CLUSTER atoms + lattice (prev. LATTICE session) to LATTICE. 80 2 The cluster forms the lattice basis and lattice vectors of the 80 2 previous LATTICE session are used to build the lattice. All present 80 2 structure data will also be saved on file 'balsac.svc'. 80 2 Impose rotation axis (center, axis direction, order prompted) and 81 1 complete cluster by adding atoms if needed. 81 1 Impose mirror plane (center, plane normal prompted) and complete 81 2 cluster by adding atoms if needed. 81 2 Impose inversion center (center prompted) and complete cluster by 81 3 adding atoms if needed. 81 3 Set maximum distance where two atoms are considered to coincide. 81 4 Useful to identify coinciding atoms generated by loading, copying, or 81 4 symmetry operations. 81 4 Reduce cluster by checking all atoms for coincidence within an 81 5 accuracy range (coincidence distance, can be reset). Coinciding atoms 81 5 can be discarded manually or automatically (throw away atoms of higher 81 5 number). 81 5 Display (list) cluster/molecule with given option parameters. 81 6 Display may be interrupted by pressing [blank] or L-click (press [C] 81 6 or L-click to continue, press [/] to continue in single atom mode, 81 6 press [R] or R-click to stop plotting). After a plot is finished 81 6 graphic analysis is possible (select [Q]). Move to main option menu 81 6 in text mode by [,] or R-click. 81 6 Impose rotation axis (center, axis direction, order prompted) and 82 1 complete atom basis by adding atoms if needed. 82 1 Impose mirror plane (center, plane normal prompted) and complete 82 2 atom basis by adding atoms if needed. 82 2 Impose inversion center (center prompted) and complete atom basis by 82 3 adding atoms if needed. 82 3 Set maximum distance where two atoms are considered to coincide. 82 4 Reduce lattice basis vectors to fit all atoms inside elementary cell. 82 5 Further, check all atoms for equivalence within an accuracy range 82 5 (coincidence distance, can be reset). Coinciding / equivalent atoms 82 5 can be discarded manually or automatically (throw away atoms of higher 82 5 number). 82 5 Display (list) lattice section layer-by-layer. After each layer is 83 1 completed press [blank] or L-click to continue. Selecting [,] or 83 1 R-click stops plotting immediately. 83 1 Display (list) lattice section atom-by-atom starting with those atoms 83 2 furthest away from the viewer. Display may be interrupted by pressing 83 2 [blank] or L-click (press [C] or L-click to continue, press [/] to 83 2 continue in single atom mode, press [R] or R-click to stop. 83 2 Display (list) lattice section as an array of elementary cells in 83 3 atom-by-atom mode starting with those atoms furthest away from the 83 3 viewer. Display may be interrupted by pressing [blank] or L-click 83 3 (press [C] or L-click to continue, press [/] to continue in single 83 3 atom mode, press [R] or R-click to stop. 83 3 Display (list) lattice section with given option parameters. 83 4 Display may be interrupted by pressing [blank] or L-click (press [C] 83 4 or L-click to continue, press [/] to continue in single atom mode, 83 4 press [R] or R-click to stop plotting). After a plot is finished 83 4 graphic analysis is possible (select [Q]). Move to main option menu 83 4 in text mode by [,] or R-click. 83 4 No atoms are displayed (listed). For testing purposes only. 84 1 Atoms are listed by their coordinates. Useful for interfacing with 84 2 other display software or numerical evaluations. 84 2 Atoms are displayed as (colored) points. 84 3 Atoms are displayed as (colored) circles. 84 4 Atoms are displayed as overlapping (colored) circular areas. 84 5 Atoms are displayed as red/blue stereo circles to be viewed with 84 6 red/blue stereo filter glasses. Colors may be adjusted with the 84 6 parameter option. 84 6 Atoms are displayed as hard-shaded (colored) balls using two color 84 7 tones (dark, light). 84 7 Atoms are displayed as fuzzy-shaded (colored) balls using two color 84 8 tones and random dithering (dark, light). 84 8 Atoms are displayed as dither-shaded (colored) balls using three 84 9 color tones (black, dark, light color) with a 2x2 dither matrix. 84 9 Atoms are displayed as glossy (colored) balls using different 84 10 color tones with diffuse background light, Lambert shading and 84 10 specular reflection. This mode is most compute intensive. 84 10 Set/unset stereo duplication. With duplication set to "on" two 84 11 slightly different pictures show on the screen reflecting the views 84 11 of your two eyes yielding a 3-dimensional impression with optical 84 11 stereo glasses or by cross-eyed viewing. Adjustments are possible 84 11 with the parameter option. 84 11 Display (list) cluster/molecule or lattice section with given option 84 12 parameters. Display may be interrupted by pressing [blank] or L-click 84 12 (press [C] or L-click to continue, press [/] to continue in single 84 12 atom mode, press [R] or R-click to stop plotting). After a plot is 84 12 finished graphic analysis is possible (select [Q]). Move to main 84 12 option menu in text mode by [,] or R-click. 84 12 Select [C] or L-click to continue listing. 85 1 Continue atom listing in single atom mode, i.e. each atom shows 85 2 only after you press [C] or L-click. Single atom mode listing is 85 2 turned off by pressing [/] or L-click in the menu window. 85 2 Select [C] or L-click to continue listing. 86 1 Change the structure of selected layers in the lattice section. 87 1 Restructuring includes relaxation, reconstruction, or complete 87 1 layer rebuilding. 87 1 Undo layer restructuring returning to the original layer geometry. 87 2 Undo may be applied to all or to selected layers. 87 2 View along the x direction (internal cartesian coordinate system). 88 1 The coordinate system points with its x axis towards the viewer, i. e. 88 1 normal to the screen. In LATTICE sessions this corresponds to a view 88 1 parallel to the (hkl) netplane / surface of the lattice section. 88 1 View along the y direction (internal cartesian coordinate system). 88 2 The coordinate system points with its y axis towards the viewer, i. e. 88 2 normal to the screen. In LATTICE sessions this corresponds to a view 88 2 parallel to the (hkl) netplane / surface of the lattice section. 88 2 View along the z direction (internal cartesian coordinate system). 88 3 The coordinate system points with its z axis towards the viewer, i. e. 88 3 normal to the screen. In LATTICE sessions this corresponds to a view 88 3 perpendicular to the (hkl) netplane / surface of the lattice section. 88 3 Reduce atom coordinates to fit inside elementary cell. 89 1 WARNING: reduction cannot be undone. 89 1 Go to auto reduce mode: all following atom coordinates will be reduced 89 2 to fit inside elementary cell without prompt. WARNING: reduction 89 2 cannot be undone. 89 2 Go to auto skip mode: all following atom coordinates will be left 89 3 unreduced without prompt. WARNING: unreduced atoms will not be shown. 89 3 next, previous Section / Table of Contents / Index